![VTM VTM](https://data.pdbj.org/pdbjplus/data/cc/svg/VTM.svg) | VTM | Name: | [3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid | Formula: | C22 H25 F3 N5 O3 P S | SMILES: | CSc1ccc(CO[P](C)(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4CNC[CH]4C3 | InChi: | InChI=1S/C22H25F3N5O3PS/c1-34(31,32)33-12-13-3-4-19(35-2)18(5-13)28-21-16(7-26)17(22(23,24)25)6-20(29-21)30-10-14-8-27-9-15(14)11-30/h3-6,14-15,27H,8-12H2,1-2H3,(H,28,29)(H,31,32)/t14-,15+ | Definition date: | 2023-03-31 | Last modified: | 2024-07-05 | Release date: | 2024-07-10 | Identifier: | [3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid |
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![ZS9 ZS9](https://data.pdbj.org/pdbjplus/data/cc/svg/ZS9.svg) | ZS9 | Name: | dehydrocostus lactone, bound form | Formula: | C15 H20 O2 | SMILES: | C=C1CCC2C(C)C(=O)OC2C2C1CCC2=C | InChi: | InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3/t10-,11-,12+,13-,14+/m0/s1 | Definition date: | 2023-07-03 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | (3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one |
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![A1LTQ A1LTQ](https://data.pdbj.org/pdbjplus/data/cc/svg/A1LTQ.svg) | A1LTQ | Name: | ADP-RIBOXANATED ARGININE | Formula: | C21 H32 N8 O15 P2 | SMILES: | N[CH](CCCN1[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2OC1=N)C(O)=O | InChi: | InChI=1S/C21H32N8O15P2/c22-8(20(33)34)2-1-3-28-19-15(43-21(28)24)13(31)10(42-19)5-40-46(37,38)44-45(35,36)39-4-9-12(30)14(32)18(41-9)29-7-27-11-16(23)25-6-26-17(11)29/h6-10,12-15,18-19,24,30-32H,1-5,22H2,(H,33,34)(H,35,36)(H,37,38)(H2,23,25,26)/b24-21+/t8-,9+,10+,12+,13+,14+,15+,18+,19-/m0/s1 | Synonyms: | 5-[5-[[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-azanylidene-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-3-yl]-2-azanyl-pentanoic acid | Definition date: | 2024-01-22 | Last modified: | 2024-06-28 | Release date: | 2024-07-03 | Identifier: | 5-[5-[[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-azanylidene-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-3-yl]-2-azanyl-pentanoic acid |
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![RNG RNG](https://data.pdbj.org/pdbjplus/data/cc/svg/RNG.svg) | RNG | Name: | (6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1-YL)-ACETALDEHYDE FRAGMENT | Formula: | C11 H16 N2 O4 | SMILES: | O=C1N2N(C(=O)CCC1)C(CCC2)CC=O | InChi: | InChI=1S/C11H16N2O4/c14-9-4-1-5-10(15)13-8(7-11(16)17)3-2-6-12(9)13/h8H,1-7H2,(H,16,17)/t8-/m1/s1 | Synonyms: | FUSED RING FRAGMENT OF INHIBITOR | Definition date: | 1999-07-08 | Last modified: | 2024-06-28 | Identifier: | [(1R)-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-1-yl]acetaldehyde |
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![UEO UEO](https://data.pdbj.org/pdbjplus/data/cc/svg/UEO.svg) | UEO | Name: | 1-[(4R)-4-{[(6P,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-yl]propan-1-one | Formula: | C19 H24 N6 O2 | SMILES: | CCC(=O)N1CCCC(CC1)Oc1nc(cn2nccc12)c1cn(C)nc1 | InChi: | InChI=1S/C19H24N6O2/c1-3-18(26)24-9-4-5-15(7-10-24)27-19-17-6-8-20-25(17)13-16(22-19)14-11-21-23(2)12-14/h6,8,11-13,15H,3-5,7,9-10H2,1-2H3/t15-/m1/s1 | Definition date: | 2023-09-04 | Last modified: | 2024-06-21 | Release date: | 2024-06-26 | Identifier: | 1-[(4R)-4-{[(6P,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-yl]propan-1-one |
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![VEU VEU](https://data.pdbj.org/pdbjplus/data/cc/svg/VEU.svg) | VEU | Name: | ~{N}-(1-cyclopropyl-2-oxidanylidene-pyridin-3-yl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-propan-2-yloxy-imidazo[1,2-a]pyrimidine-6-carboxamide | Formula: | C24 H27 N5 O4 | SMILES: | O=C1N(C=CC=C1NC(=O)c1cn2cc(nc2nc1OC(C)C)C12CC(C)(C1)OC2)C1CC1 | InChi: | InChI=1S/C24H27N5O4/c1-14(2)33-20-16(19(30)25-17-5-4-8-29(21(17)31)15-6-7-15)9-28-10-18(26-22(28)27-20)24-11-23(3,12-24)32-13-24/h4-5,8-10,14-15H,6-7,11-13H2,1-3H3,(H,25,30)/t23-,24- | Definition date: | 2023-09-12 | Last modified: | 2024-06-21 | Release date: | 2024-06-26 | Identifier: | (4R)-N-(1-cyclopropyl-2-oxo-1,2-dihydropyridin-3-yl)-2-[(1S,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide |
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![WFQ WFQ](https://data.pdbj.org/pdbjplus/data/cc/svg/WFQ.svg) | WFQ | Name: | (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide | Formula: | C23 H25 N7 O3 | SMILES: | Cc1cn2ncc(NC(=O)c3cn4cc(nc4nc3OC(C)C)C34CC(C)(C3)OC4)c2nc1 | InChi: | InChI=1S/C23H25N7O3/c1-13(2)33-20-15(19(31)26-16-6-25-30-7-14(3)5-24-18(16)30)8-29-9-17(27-21(29)28-20)23-10-22(4,11-23)32-12-23/h5-9,13H,10-12H2,1-4H3,(H,26,31)/t22-,23- | Definition date: | 2023-10-02 | Last modified: | 2024-06-21 | Release date: | 2024-06-26 | Identifier: | (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide |
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![XDO XDO](https://data.pdbj.org/pdbjplus/data/cc/svg/XDO.svg) | XDO | Name: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | Formula: | C27 H30 F6 O3 | SMILES: | C[C]1(CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C)C#CC#CC(O)(C(F)(F)F)C(F)(F)F | InChi: | InChI=1S/C27H30F6O3/c1-17-19(15-20(34)16-22(17)35)9-8-18-7-6-12-24(3)21(18)10-14-23(24,2)11-4-5-13-25(36,26(28,29)30)27(31,32)33/h8-9,20-22,34-36H,1,6-7,10,12,14-16H2,2-3H3/b18-8+,19-9-/t20-,21+,22+,23+,24+/m1/s1 | Synonyms: | Xe4MeCF3 analog | Definition date: | 2023-06-06 | Last modified: | 2024-06-21 | Release date: | 2024-06-26 | Identifier: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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![X1T X1T](https://data.pdbj.org/pdbjplus/data/cc/svg/X1T.svg) | X1T | Name: | 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide | Formula: | C21 H22 F2 N4 O3 | SMILES: | FC(F)c1cccc(n1)C(=O)Nc1cn2cc(nc2cc1OCC)CC1CCOC1 | InChi: | InChI=1S/C21H22F2N4O3/c1-2-30-18-9-19-24-14(8-13-6-7-29-12-13)10-27(19)11-17(18)26-21(28)16-5-3-4-15(25-16)20(22)23/h3-5,9-11,13,20H,2,6-8,12H2,1H3,(H,26,28)/t13-/m0/s1 | Definition date: | 2023-10-19 | Last modified: | 2024-06-21 | Release date: | 2024-06-26 | Identifier: | 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide |
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![V72 V72](https://data.pdbj.org/pdbjplus/data/cc/svg/V72.svg) | V72 | Name: | N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide | Formula: | C19 H24 N6 O2 | SMILES: | CCC(=O)N(C)C1CC(C)(C1)Oc1nc(cn2nccc12)c1cn(C)nc1 | InChi: | InChI=1S/C19H24N6O2/c1-5-17(26)24(4)14-8-19(2,9-14)27-18-16-6-7-20-25(16)12-15(22-18)13-10-21-23(3)11-13/h6-7,10-12,14H,5,8-9H2,1-4H3/t14-,19- | Definition date: | 2023-09-11 | Last modified: | 2024-06-21 | Release date: | 2024-06-26 | Identifier: | N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide |
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![V7I V7I](https://data.pdbj.org/pdbjplus/data/cc/svg/V7I.svg) | V7I | Name: | 1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one | Formula: | C20 H24 N6 O2 | SMILES: | CCC(=O)N1CCC2C1CC2(C)Oc1nc(cn2nccc12)c1cn(C)nc1 | InChi: | InChI=1S/C20H24N6O2/c1-4-18(27)25-8-6-14-17(25)9-20(14,2)28-19-16-5-7-21-26(16)12-15(23-19)13-10-22-24(3)11-13/h5,7,10-12,14,17H,4,6,8-9H2,1-3H3/t14?,17-,20-/m0/s1 | Definition date: | 2023-09-11 | Last modified: | 2024-06-21 | Release date: | 2024-06-26 | Identifier: | 1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one |
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![FO6 FO6](https://data.pdbj.org/pdbjplus/data/cc/svg/FO6.svg) | FO6 | Name: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | Formula: | C27 H36 O3 | SMILES: | CC(C)(O)C#CC#C[C]1(C)CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C | InChi: | InChI=1S/C27H36O3/c1-19-21(17-22(28)18-24(19)29)11-10-20-9-8-15-27(5)23(20)12-16-26(27,4)14-7-6-13-25(2,3)30/h10-11,22-24,28-30H,1,8-9,12,15-18H2,2-5H3/b20-10+,21-11-/t22-,23+,24+,26+,27+/m1/s1 | Definition date: | 2023-07-20 | Last modified: | 2024-06-21 | Release date: | 2024-06-26 | Identifier: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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![YMH YMH](https://data.pdbj.org/pdbjplus/data/cc/svg/YMH.svg) | YMH | Name: | ~{N}-(5-methyl-2-propan-2-yl-4-pyridin-4-yloxy-phenyl)-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide | Formula: | C23 H22 N4 O3 | SMILES: | CC(C)c1cc(Oc2ccncc2)c(C)cc1NC(=O)c3c(O)nn4ccccc34 | InChi: | InChI=1S/C23H22N4O3/c1-14(2)17-13-20(30-16-7-9-24-10-8-16)15(3)12-18(17)25-22(28)21-19-6-4-5-11-27(19)26-23(21)29/h4-14H,1-3H3,(H,25,28)(H,26,29) | Definition date: | 2023-12-05 | Last modified: | 2024-06-14 | Release date: | 2024-06-19 | Identifier: | ~{N}-(5-methyl-2-propan-2-yl-4-pyridin-4-yloxy-phenyl)-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide |
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![YC0 YC0](https://data.pdbj.org/pdbjplus/data/cc/svg/YC0.svg) | YC0 | Name: | methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate | Formula: | C33 H46 N2 O6 | SMILES: | COC(=O)[CH](CO)NC(=O)N[C]1(C)CC[C]2(C)CC[C]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C]4(C)CC[C]3(C)[CH]2C1)C | InChi: | InChI=1S/C33H46N2O6/c1-19-20-8-9-24-31(4,21(20)16-23(37)26(19)38)13-15-33(6)25-17-30(3,12-10-29(25,2)11-14-32(24,33)5)35-28(40)34-22(18-36)27(39)41-7/h8-9,16,22,25,36,38H,10-15,17-18H2,1-7H3,(H2,34,35,40)/t22-,25+,29+,30+,31-,32+,33-/m0/s1 | Definition date: | 2023-11-29 | Last modified: | 2024-06-14 | Release date: | 2024-06-19 | Identifier: | methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate |
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![YCC YCC](https://data.pdbj.org/pdbjplus/data/cc/svg/YCC.svg) | YCC | Name: | methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate | Formula: | C34 H46 N2 O6 | SMILES: | COC(=O)C1(COC1)NC(=O)N[C]2(C)CC[C]3(C)CC[C]4(C)C5=CC=C6C(=C(O)C(=O)C=C6[C]5(C)CC[C]4(C)[CH]3C2)C | InChi: | InChI=1S/C34H46N2O6/c1-20-21-8-9-24-31(4,22(21)16-23(37)26(20)38)13-15-33(6)25-17-30(3,12-10-29(25,2)11-14-32(24,33)5)35-28(40)36-34(18-42-19-34)27(39)41-7/h8-9,16,25,38H,10-15,17-19H2,1-7H3,(H2,35,36,40)/t25-,29-,30-,31+,32-,33+/m1/s1 | Definition date: | 2023-11-29 | Last modified: | 2024-06-14 | Release date: | 2024-06-19 | Identifier: | methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate |
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![A1IBM A1IBM](https://data.pdbj.org/pdbjplus/data/cc/svg/A1IBM.svg) | A1IBM | Name: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | Formula: | C34 H56 O4 | SMILES: | CC(C)(O)CCC[CH]([CH]1C[CH]1CCC(C)(C)O)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C | InChi: | InChI=1S/C34H56O4/c1-22-24(19-26(35)21-31(22)36)12-11-23-9-7-17-34(6)29(23)13-14-30(34)27(10-8-16-32(2,3)37)28-20-25(28)15-18-33(4,5)38/h11-12,25-31,35-38H,1,7-10,13-21H2,2-6H3/b23-11+,24-12-/t25-,26+,27+,28-,29+,30-,31+,34+/m1/s1 | Definition date: | 2024-05-14 | Last modified: | 2024-06-14 | Release date: | 2024-06-19 | Identifier: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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![X8K X8K](https://data.pdbj.org/pdbjplus/data/cc/svg/X8K.svg) | X8K | Name: | 4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile | Formula: | C25 H20 N4 O2 | SMILES: | O=C(N1CCOCC1)c2ccc(cc2)c3ccc4ncc(n4c3)c5ccc(cc5)C#N | InChi: | InChI=1S/C25H20N4O2/c26-15-18-1-3-20(4-2-18)23-16-27-24-10-9-22(17-29(23)24)19-5-7-21(8-6-19)25(30)28-11-13-31-14-12-28/h1-10,16-17H,11-14H2 | Definition date: | 2023-06-06 | Last modified: | 2024-06-07 | Release date: | 2024-06-12 | Identifier: | 4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile |
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![ERV ERV](https://data.pdbj.org/pdbjplus/data/cc/svg/ERV.svg) | ERV | Name: | 6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide | Formula: | C8 H8 N4 O | SMILES: | Cc1cnc2n(c1)ncc2C(N)=O | InChi: | InChI=1S/C8H8N4O/c1-5-2-10-8-6(7(9)13)3-11-12(8)4-5/h2-4H,1H3,(H2,9,13) | Definition date: | 2023-06-15 | Last modified: | 2024-06-07 | Release date: | 2024-06-12 | Identifier: | 6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide |
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![WC8 WC8](https://data.pdbj.org/pdbjplus/data/cc/svg/WC8.svg) | WC8 | Name: | 2-CN-benzoyl coenzyme A | Formula: | C29 H39 N8 O17 P3 S | SMILES: | CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4C#N | InChi: | InChI=1S/C29H39N8O17P3S/c1-29(2,23(40)26(41)33-8-7-19(38)32-9-10-58-28(42)17-6-4-3-5-16(17)11-30)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(31)34-14-35-25(20)37/h3-6,14-15,18,21-23,27,39-40H,7-10,12-13H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t18-,21-,22+,23+,27-/m1/s1 | Synonyms: | S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-cyanobenzenecarbothioate | Definition date: | 2023-05-10 | Last modified: | 2024-05-31 | Release date: | 2024-06-05 | Identifier: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-cyanobenzenecarbothioate |
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![A1H8G A1H8G](https://data.pdbj.org/pdbjplus/data/cc/svg/A1H8G.svg) | A1H8G | Name: | ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate | Formula: | C30 H36 N4 O5 | SMILES: | CCOC(=O)C1=C(OC)N=C2[CH](CCCN2C1=O)N([CH](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C | InChi: | InChI=1S/C30H36N4O5/c1-6-39-29(36)25-27(38-5)32-26-24(17-12-18-33(26)28(25)35)34(20(4)21-13-8-7-9-14-21)30(37)31-23-16-11-10-15-22(23)19(2)3/h7-11,13-16,19-20,24H,6,12,17-18H2,1-5H3,(H,31,37) | Definition date: | 2024-04-16 | Last modified: | 2024-05-31 | Release date: | 2024-06-05 | Identifier: | ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate |
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![YPK YPK](https://data.pdbj.org/pdbjplus/data/cc/svg/YPK.svg) | YPK | Name: | [(3S)-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate | Formula: | C26 H41 N7 O3 | SMILES: | CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[CH]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc12 | InChi: | InChI=1S/C26H41N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h15-16,18,20-21,29H,6-14,17H2,1-5H3/t21-/m0/s1 | Synonyms: | HYDROXYETHYLAMINE BACE INHIBITOR | Definition date: | 2023-12-08 | Last modified: | 2024-05-24 | Release date: | 2024-05-29 | Identifier: | [(3~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate |
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![M0O M0O](https://data.pdbj.org/pdbjplus/data/cc/svg/M0O.svg) | M0O | Name: | (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17R)-3-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol | Formula: | C54 H92 O24 | SMILES: | C[CH](CC[CH](O[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C(C)(C)O)[CH]4CC[C]5(C)[CH]6CC=C7[CH](CC[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)C7(C)C)[C]6(C)[CH](O)C[C]45C | InChi: | InChI=1S/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23+,25+,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,52-,53+,54-/m0/s1 | Definition date: | 2022-12-20 | Last modified: | 2024-05-24 | Release date: | 2024-05-29 | Identifier: | (2~{S},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(3~{R},6~{S})-6-[(3~{S},8~{S},9~{R},10~{R},11~{S},13~{R},14~{S},17~{R})-3-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol |
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![M1K M1K](https://data.pdbj.org/pdbjplus/data/cc/svg/M1K.svg) | M1K | Name: | (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2S,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol | Formula: | C60 H102 O29 | SMILES: | C[CH](CC[CH](O[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C(C)(C)O)[CH]4CC[C]5(C)[CH]6CC=C7[CH](CC[CH](O[CH]8O[CH](CO[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)[CH](O)[CH](O)[CH]8O)C7(C)C)[C]6(C)[CH](O)C[C]45C | InChi: | InChI=1S/C60H102O29/c1-23(9-13-35(57(4,5)79)88-55-50(89-54-49(78)43(72)38(67)29(20-63)84-54)45(74)40(69)31(86-55)22-81-52-47(76)42(71)37(66)28(19-62)83-52)24-15-16-58(6)32-12-10-25-26(60(32,8)33(64)17-59(24,58)7)11-14-34(56(25,2)3)87-53-48(77)44(73)39(68)30(85-53)21-80-51-46(75)41(70)36(65)27(18-61)82-51/h10,23-24,26-55,61-79H,9,11-22H2,1-8H3/t23-,24+,26+,27-,28-,29-,30+,31+,32-,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,58-,59+,60-/m0/s1 | Definition date: | 2022-12-22 | Last modified: | 2024-05-24 | Release date: | 2024-05-29 | Identifier: | (2~{S},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},8~{S},9~{R},10~{R},11~{R},13~{R},14~{S},17~{R})-17-[(2~{S},5~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol |
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![M2Q M2Q](https://data.pdbj.org/pdbjplus/data/cc/svg/M2Q.svg) | M2Q | Name: | (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-3-[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol | Formula: | C48 H82 O19 | SMILES: | C[CH](CC[CH](O[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O)C(C)(C)O)[CH]3CC[C]4(C)[CH]5CC=C6[CH](CC[CH](O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C6(C)C)[C]5(C)[CH](O)C[C]34C | InChi: | InChI=1S/C48H82O19/c1-21(9-13-31(45(4,5)61)67-43-40(60)37(57)34(54)27(65-43)20-62-41-38(58)35(55)32(52)25(18-49)63-41)22-15-16-46(6)28-12-10-23-24(48(28,8)29(51)17-47(22,46)7)11-14-30(44(23,2)3)66-42-39(59)36(56)33(53)26(19-50)64-42/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21-,22-,24+,25-,26-,27+,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,46-,47+,48-/m0/s1 | Definition date: | 2022-12-22 | Last modified: | 2024-05-24 | Release date: | 2024-05-29 | Identifier: | (2~{S},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(3~{R},6~{S})-6-[(3~{S},8~{S},9~{R},10~{R},11~{S},13~{R},14~{S},17~{S})-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol |
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![M7F M7F](https://data.pdbj.org/pdbjplus/data/cc/svg/M7F.svg) | M7F | Name: | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8S,9R,10S,11S,13R,14S,17S)-17-[(2S,5R)-5-[(2S,3R,4S,5R,6S)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol | Formula: | C48 H82 O19 | SMILES: | C[CH](CC[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(C)(C)O)[CH]3CC[C]4(C)[CH]5CC=C6[CH](CC[CH](O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C6(C)C)[C]5(C)[CH](O)C[C]34C | InChi: | InChI=1S/C48H82O19/c1-21(9-13-31(45(4,5)61)66-43-40(37(58)34(55)27(20-51)64-43)67-42-39(60)36(57)33(54)26(19-50)63-42)22-15-16-46(6)28-12-10-23-24(48(28,8)29(52)17-47(22,46)7)11-14-30(44(23,2)3)65-41-38(59)35(56)32(53)25(18-49)62-41/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21-,22-,24-,25+,26+,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,46-,47+,48-/m0/s1 | Definition date: | 2022-12-23 | Last modified: | 2024-05-24 | Release date: | 2024-05-29 | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(3~{S},8~{S},9~{R},10~{S},11~{S},13~{R},14~{S},17~{S})-17-[(2~{S},5~{R})-5-[(2~{S},3~{R},4~{S},5~{R},6~{S})-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
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