![R42 R42](https://data.pdbj.org/pdbjplus/data/cc/svg/R42.svg) | R42 | Name: | [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate | Formula: | C44 H51 N O15 | SMILES: | COC(=O)CC(=C)C(=O)N[CH]([CH](O)C(=O)O[CH]1C[C]2(O)[CH](OC(=O)c3ccccc3)[CH]4[C](C)([CH](O)C[CH]5OC[C]45OC(C)=O)C(=O)[CH](O)C(=C1C)C2(C)C)c6ccccc6 | InChi: | InChI=1S/C44H51NO15/c1-22(18-30(48)56-7)38(52)45-32(25-14-10-8-11-15-25)34(50)40(54)58-27-20-44(55)37(59-39(53)26-16-12-9-13-17-26)35-42(6,36(51)33(49)31(23(27)2)41(44,4)5)28(47)19-29-43(35,21-57-29)60-24(3)46/h8-17,27-29,32-35,37,47,49-50,55H,1,18-21H2,2-7H3,(H,45,52)/t27-,28-,29+,32-,33+,34+,35-,37-,42+,43-,44+/m0/s1 | Definition date: | 2020-08-31 | Last modified: | 2023-03-17 | Release date: | 2023-03-22 | Identifier: | [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate |
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![OTI OTI](https://data.pdbj.org/pdbjplus/data/cc/svg/OTI.svg) | OTI | Name: | 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid | Formula: | C29 H35 F N6 O5 S | SMILES: | CCOC(=O)C1=C(CN2CCN3[CH](C2)CN(CC(C)(C)C(O)=O)C3=O)NC(=N[CH]1c4cccc(F)c4C)c5sccn5 | InChi: | InChI=1S/C29H35FN6O5S/c1-5-41-26(37)22-21(15-34-10-11-36-18(13-34)14-35(28(36)40)16-29(3,4)27(38)39)32-24(25-31-9-12-42-25)33-23(22)19-7-6-8-20(30)17(19)2/h6-9,12,18,23H,5,10-11,13-16H2,1-4H3,(H,32,33)(H,38,39)/t18-,23?/m0/s1 | Synonyms: | Linvencorvir | Definition date: | 2023-02-10 | Last modified: | 2023-03-17 | Release date: | 2023-03-22 | Identifier: | 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid |
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![LZN LZN](https://data.pdbj.org/pdbjplus/data/cc/svg/LZN.svg) | LZN | Name: | 6-[(cyclopropanecarbonyl)amino]-4-{[(4M)-3-methoxy-4-(1-methyl-1H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}-N-methylpyridazine-3-carboxamide | Formula: | C19 H21 N9 O3 | SMILES: | Cn1cnc(n1)c1ccnc(Nc2cc(NC(=O)C3CC3)nnc2C(=O)NC)c1OC | InChi: | InChI=1S/C19H21N9O3/c1-20-19(30)14-12(8-13(25-26-14)24-18(29)10-4-5-10)23-17-15(31-3)11(6-7-21-17)16-22-9-28(2)27-16/h6-10H,4-5H2,1-3H3,(H,20,30)(H2,21,23,24,25,29) | Definition date: | 2022-03-09 | Last modified: | 2023-03-17 | Release date: | 2023-03-22 | Identifier: | 6-[(cyclopropanecarbonyl)amino]-4-{[(4M)-3-methoxy-4-(1-methyl-1H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}-N-methylpyridazine-3-carboxamide |
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![97F 97F](https://data.pdbj.org/pdbjplus/data/cc/svg/97F.svg) | 97F | Name: | (2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide | Formula: | C21 H20 N6 O2 | SMILES: | C[CH](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O | InChi: | InChI=1S/C21H20N6O2/c1-13(20(22)28)23-18-12-17(26-27-14(2)24-25-21(18)27)16-10-6-7-11-19(16)29-15-8-4-3-5-9-15/h3-13,23H,1-2H3,(H2,22,28)/t13-/m1/s1 | Definition date: | 2022-03-10 | Last modified: | 2023-03-17 | Release date: | 2023-03-22 | Identifier: | (2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide |
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![WQB WQB](https://data.pdbj.org/pdbjplus/data/cc/svg/WQB.svg) | WQB | Name: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide | Formula: | C21 H23 F6 N O3 S | SMILES: | O=S(=O)(N(CCCCCC)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 | InChi: | InChI=1S/C21H23F6NO3S/c1-2-3-4-8-15-28(32(30,31)18-9-6-5-7-10-18)17-13-11-16(12-14-17)19(29,20(22,23)24)21(25,26)27/h5-7,9-14,29H,2-4,8,15H2,1H3 | Definition date: | 2022-10-12 | Last modified: | 2023-03-10 | Release date: | 2023-03-15 | Identifier: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide |
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![Y5B Y5B](https://data.pdbj.org/pdbjplus/data/cc/svg/Y5B.svg) | Y5B | Name: | N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide | Formula: | C28 H21 F6 N O3 S | SMILES: | O=S(=O)(N(Cc1ccc(cc1)c1ccccc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 | InChi: | InChI=1S/C28H21F6NO3S/c29-27(30,31)26(36,28(32,33)34)23-15-17-24(18-16-23)35(39(37,38)25-9-5-2-6-10-25)19-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-18,36H,19H2 | Definition date: | 2023-01-05 | Last modified: | 2023-03-10 | Release date: | 2023-03-15 | Identifier: | N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide |
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![TO0 TO0](https://data.pdbj.org/pdbjplus/data/cc/svg/TO0.svg) | TO0 | Name: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form | Formula: | C61 H79 N13 O7 | SMILES: | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CC=CC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 | InChi: | InChI=1S/C61H79N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,13-14,19-21,23-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-12,15-18,22,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/b23-13+/t41-,45-,46+,50+,51-,56-/m0/s1 | Definition date: | 2022-07-27 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
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![TOO TOO](https://data.pdbj.org/pdbjplus/data/cc/svg/TOO.svg) | TOO | Name: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form | Formula: | C61 H81 N13 O7 | SMILES: | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCCC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 | InChi: | InChI=1S/C61H81N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,14,19-21,24-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-13,15-18,22-23,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/t41-,45-,46-,50-,51+,56+/m1/s1 | Definition date: | 2022-07-27 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (4R)-4-(2-{2-[4-(4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobutyl)piperazin-1-yl]ethoxy}acetamido)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
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![YN9 YN9](https://data.pdbj.org/pdbjplus/data/cc/svg/YN9.svg) | YN9 | Name: | 3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid | Formula: | C23 H21 F O3 | SMILES: | Cc1ccc(cc1)c1ccc(F)cc1COc1ccc(cc1)CCC(=O)O | InChi: | InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26) | Definition date: | 2023-02-13 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | 3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid |
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![JO9 JO9](https://data.pdbj.org/pdbjplus/data/cc/svg/JO9.svg) | JO9 | Name: | (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | Formula: | C15 H25 N3 O4 S | SMILES: | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O)N2CCCCCC2 | InChi: | InChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1 | Synonyms: | mecillinam degradation product | Definition date: | 2022-05-06 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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![JOI JOI](https://data.pdbj.org/pdbjplus/data/cc/svg/JOI.svg) | JOI | Name: | (2R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid | Formula: | C15 H23 N3 O5 S | SMILES: | C[CH](O)[CH]([CH]1C[CH](S[CH]2CCN(C2)C(C)=N)C(=N1)C(O)=O)C(O)=O | InChi: | InChI=1S/C15H23N3O5S/c1-7(19)12(14(20)21)10-5-11(13(17-10)15(22)23)24-9-3-4-18(6-9)8(2)16/h7,9-12,16,19H,3-6H2,1-2H3,(H,20,21)(H,22,23)/b16-8+/t7-,9+,10-,11+,12-/m1/s1 | Synonyms: | hydrolysed panipenem | Definition date: | 2022-05-06 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S})-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
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![Y7W Y7W](https://data.pdbj.org/pdbjplus/data/cc/svg/Y7W.svg) | Y7W | Name: | pirtobrutinib | Formula: | C22 H21 F4 N5 O3 | SMILES: | FC(F)(F)C(C)n1nc(c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(c1N)C(N)=O | InChi: | InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1 | Synonyms: | 5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide | Definition date: | 2023-01-11 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | 5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide |
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![Y8H Y8H](https://data.pdbj.org/pdbjplus/data/cc/svg/Y8H.svg) | Y8H | Name: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one | Formula: | C21 H24 Cl2 N6 O | SMILES: | O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncnc2[NH]ccc21 | InChi: | InChI=1S/C21H24Cl2N6O/c1-28(21-18-5-6-24-20(18)26-13-27-21)17-4-2-3-7-29(12-17)19(30)11-25-16-9-14(22)8-15(23)10-16/h5-6,8-10,13,17,25H,2-4,7,11-12H2,1H3,(H,24,26,27)/t17-/m1/s1 | Definition date: | 2023-01-11 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one |
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![WZZ WZZ](https://data.pdbj.org/pdbjplus/data/cc/svg/WZZ.svg) | WZZ | Name: | (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate | Formula: | C17 H23 N5 O2 | SMILES: | CC(C)NC(=O)OC1CCC(C1)c1cc(Nc2ncccc2)n[NH]1 | InChi: | InChI=1S/C17H23N5O2/c1-11(2)19-17(23)24-13-7-6-12(9-13)14-10-16(22-21-14)20-15-5-3-4-8-18-15/h3-5,8,10-13H,6-7,9H2,1-2H3,(H,19,23)(H2,18,20,21,22)/t12-,13+/m0/s1 | Definition date: | 2022-10-25 | Last modified: | 2023-02-17 | Release date: | 2023-02-22 | Identifier: | (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate |
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![TXV TXV](https://data.pdbj.org/pdbjplus/data/cc/svg/TXV.svg) | TXV | Name: | ~{N}-[3-[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-3-(2-cyanopropan-2-yl)benzamide | Formula: | C25 H17 Cl F2 N4 O2 | SMILES: | CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(Cl)cc34 | InChi: | InChI=1S/C25H17ClF2N4O2/c1-25(2,12-29)14-5-3-4-13(8-14)24(34)32-19-7-6-18(27)20(21(19)28)22(33)17-11-31-23-16(17)9-15(26)10-30-23/h3-11H,1-2H3,(H,30,31)(H,32,34) | Definition date: | 2023-01-18 | Last modified: | 2023-02-17 | Release date: | 2023-02-22 | Identifier: | ~{N}-[3-[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-3-(2-cyanopropan-2-yl)benzamide |
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![XGE XGE](https://data.pdbj.org/pdbjplus/data/cc/svg/XGE.svg) | XGE | Name: | alpha-TERPINEOL | Formula: | C10 H18 O | SMILES: | CC1=CCC(CC1)C(O)(C)C | InChi: | InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1 | Synonyms: | 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol | Definition date: | 2022-10-19 | Last modified: | 2023-02-17 | Release date: | 2023-02-22 | Identifier: | 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol |
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![UU6 UU6](https://data.pdbj.org/pdbjplus/data/cc/svg/UU6.svg) | UU6 | Name: | (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile | Formula: | C24 H26 N6 O | SMILES: | CC(C)(O)C1CCN(C1)c1cc(ncn1)n1ncc2ccc(cc21)C1(C#N)CC21CC2 | InChi: | InChI=1S/C24H26N6O/c1-22(2,31)18-5-8-29(12-18)20-10-21(27-15-26-20)30-19-9-17(4-3-16(19)11-28-30)24(14-25)13-23(24)6-7-23/h3-4,9-11,15,18,31H,5-8,12-13H2,1-2H3/t18-,24-/m1/s1 | Definition date: | 2022-08-26 | Last modified: | 2023-02-17 | Release date: | 2023-02-22 | Identifier: | (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile |
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![UUF UUF](https://data.pdbj.org/pdbjplus/data/cc/svg/UUF.svg) | UUF | Name: | 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol | Formula: | C22 H23 N7 O | SMILES: | CC(C)(O)C12CC(C1)N(C2)c1cc(ncn1)n1ncc2ccc(cc12)c1ccn[NH]1 | InChi: | InChI=1S/C22H23N7O/c1-21(2,30)22-9-16(10-22)28(12-22)19-8-20(24-13-23-19)29-18-7-14(17-5-6-25-27-17)3-4-15(18)11-26-29/h3-8,11,13,16,30H,9-10,12H2,1-2H3,(H,25,27)/t16-,22- | Definition date: | 2022-08-26 | Last modified: | 2023-02-17 | Release date: | 2023-02-22 | Identifier: | 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol |
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![OH0 OH0](https://data.pdbj.org/pdbjplus/data/cc/svg/OH0.svg) | OH0 | Name: | N-heptanoyl-N-hydroxy-beta-alanine | Formula: | C10 H19 N O4 | SMILES: | O=C(O)CCN(O)C(=O)CCCCCC | InChi: | InChI=1S/C10H19NO4/c1-2-3-4-5-6-9(12)11(15)8-7-10(13)14/h15H,2-8H2,1H3,(H,13,14) | Definition date: | 2022-05-02 | Last modified: | 2023-02-17 | Release date: | 2023-02-22 | Identifier: | N-heptanoyl-N-hydroxy-beta-alanine |
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![8B8 8B8](https://data.pdbj.org/pdbjplus/data/cc/svg/8B8.svg) | 8B8 | Name: | (2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide | Formula: | C32 H36 N6 O5 | SMILES: | COc1ccc(nc1)C2(CCCCC2)CNC(=O)[C](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc5ccc(cc5)[N+]([O-])=O | InChi: | InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1 | Definition date: | 2021-12-01 | Last modified: | 2023-02-17 | Release date: | 2023-02-22 | Identifier: | (2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide |
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![FI7 FI7](https://data.pdbj.org/pdbjplus/data/cc/svg/FI7.svg) | FI7 | Name: | 2-[[2,2-dimethyl-3-[3-(5-oxidanylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid | Formula: | C19 H22 N4 O5 | SMILES: | CC(C)(Cc1onc(n1)c2ccc(O)cn2)C(=O)NC3=C(CCCC3)C(O)=O | InChi: | InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26) | Definition date: | 2022-04-26 | Last modified: | 2023-02-17 | Release date: | 2023-02-22 | Identifier: | 2-[[2,2-dimethyl-3-[3-(5-oxidanylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid |
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![YFN YFN](https://data.pdbj.org/pdbjplus/data/cc/svg/YFN.svg) | YFN | Name: | N-[(3S)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]cyclopropanecarboxamide | Formula: | C9 H15 N O3 S | SMILES: | O=S1(=O)CCC(C)(NC(=O)C2CC2)C1 | InChi: | InChI=1S/C9H15NO3S/c1-9(4-5-14(12,13)6-9)10-8(11)7-2-3-7/h7H,2-6H2,1H3,(H,10,11)/t9-/m0/s1 | Definition date: | 2023-01-26 | Last modified: | 2023-02-10 | Release date: | 2023-02-15 | Identifier: | N-[(3S)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]cyclopropanecarboxamide |
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![YG0 YG0](https://data.pdbj.org/pdbjplus/data/cc/svg/YG0.svg) | YG0 | Name: | N-phenylcyclopropanecarboxamide | Formula: | C10 H11 N O | SMILES: | O=C(Nc1ccccc1)C1CC1 | InChi: | InChI=1S/C10H11NO/c12-10(8-6-7-8)11-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,11,12) | Definition date: | 2023-01-27 | Last modified: | 2023-02-10 | Release date: | 2023-02-15 | Identifier: | N-phenylcyclopropanecarboxamide |
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![YHQ YHQ](https://data.pdbj.org/pdbjplus/data/cc/svg/YHQ.svg) | YHQ | Name: | 5'-O-{(R)-hydroxy[(propan-2-yl)oxy]phosphoryl}adenosine | Formula: | C13 H20 N5 O7 P | SMILES: | CC(C)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | InChi: | InChI=1S/C13H20N5O7P/c1-6(2)25-26(21,22)23-3-7-9(19)10(20)13(24-7)18-5-17-8-11(14)15-4-16-12(8)18/h4-7,9-10,13,19-20H,3H2,1-2H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1 | Definition date: | 2023-02-03 | Last modified: | 2023-02-10 | Release date: | 2023-02-15 | Identifier: | 5'-O-{(R)-hydroxy[(propan-2-yl)oxy]phosphoryl}adenosine |
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![KP9 KP9](https://data.pdbj.org/pdbjplus/data/cc/svg/KP9.svg) | KP9 | Name: | Bilin 618 (single linked) | Formula: | C33 H36 N4 O6 | SMILES: | O=C(O)CCc1c(C)c(/C=C2NC(=O)C(C)=C2CC)[NH]c1/C=C1N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1/C=C/C(=O)O | InChi: | InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8-9,11,14-15,26,35H,2,7,10,12-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b11-9+,27-14-,28-15-/t26-/m1/s1 | Synonyms: | (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE | Definition date: | 2022-02-09 | Last modified: | 2023-02-10 | Release date: | 2023-02-15 | Identifier: | (2E)-3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-3-yl]prop-2-enoic acid |
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