![LHX LHX](https://data.pdbj.org/pdbjplus/data/cc/svg/LHX.svg) | LHX | Name: | (1R,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol | Formula: | C17 H20 O6 | SMILES: | COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2 | InChi: | InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17-/m0/s1 | Definition date: | 2022-07-05 | Last modified: | 2023-01-27 | Release date: | 2023-02-01 | Identifier: | (1~{R},2~{R})-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol |
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![LJC LJC](https://data.pdbj.org/pdbjplus/data/cc/svg/LJC.svg) | LJC | Name: | (1S,2S)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol | Formula: | C17 H20 O6 | SMILES: | COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2 | InChi: | InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17-/m1/s1 | Definition date: | 2022-07-05 | Last modified: | 2023-01-27 | Release date: | 2023-02-01 | Identifier: | (1~{S},2~{S})-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol |
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![LJL LJL](https://data.pdbj.org/pdbjplus/data/cc/svg/LJL.svg) | LJL | Name: | (1R,2S)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol | Formula: | C17 H20 O6 | SMILES: | COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2 | InChi: | InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m1/s1 | Definition date: | 2022-07-05 | Last modified: | 2023-01-27 | Release date: | 2023-02-01 | Identifier: | (1~{R},2~{S})-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol |
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![LJU LJU](https://data.pdbj.org/pdbjplus/data/cc/svg/LJU.svg) | LJU | Name: | (1S,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol | Formula: | C17 H20 O6 | SMILES: | COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2 | InChi: | InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m0/s1 | Definition date: | 2022-07-05 | Last modified: | 2023-01-27 | Release date: | 2023-02-01 | Identifier: | (1~{S},2~{R})-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol |
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![GZI GZI](https://data.pdbj.org/pdbjplus/data/cc/svg/GZI.svg) | GZI | Name: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid | Formula: | C27 H34 F2 N4 O3 | SMILES: | C[CH]1Cc2c([nH]c3ccccc23)[CH](N1C[CH](C)C(O)=O)c4c(C)c(OCCNCCCF)ncc4F | InChi: | InChI=1S/C27H34F2N4O3/c1-16(27(34)35)15-33-17(2)13-20-19-7-4-5-8-22(19)32-24(20)25(33)23-18(3)26(31-14-21(23)29)36-12-11-30-10-6-9-28/h4-5,7-8,14,16-17,25,30,32H,6,9-13,15H2,1-3H3,(H,34,35)/t16-,17-,25-/m1/s1 | Definition date: | 2022-02-04 | Last modified: | 2023-01-27 | Release date: | 2023-02-01 | Identifier: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid |
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![H09 H09](https://data.pdbj.org/pdbjplus/data/cc/svg/H09.svg) | H09 | Name: | 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol | Formula: | C27 H33 F4 N3 O2 | SMILES: | C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(F)(F)CO)c4c(C)c(OCCNCCCF)ccc4F | InChi: | InChI=1S/C27H33F4N3O2/c1-17-14-20-19-6-3-4-7-22(19)33-25(20)26(34(17)15-27(30,31)16-35)24-18(2)23(9-8-21(24)29)36-13-12-32-11-5-10-28/h3-4,6-9,17,26,32-33,35H,5,10-16H2,1-2H3/t17-,26-/m1/s1 | Definition date: | 2022-02-04 | Last modified: | 2023-01-27 | Release date: | 2023-02-01 | Identifier: | 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol |
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![WBV WBV](https://data.pdbj.org/pdbjplus/data/cc/svg/WBV.svg) | WBV | Name: | (2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid | Formula: | C27 H31 Cl N4 O3 | SMILES: | Cc3nc4n(Cc1cnn(C)c1)c(C)c(C)c4c(c2ccc(cc2)Cl)c3C(C(O)=O)OC(C)(C)C | InChi: | InChI=1S/C27H31ClN4O3/c1-15-17(3)32(14-18-12-29-31(7)13-18)25-21(15)23(19-8-10-20(28)11-9-19)22(16(2)30-25)24(26(33)34)35-27(4,5)6/h8-13,24H,14H2,1-7H3,(H,33,34)/t24-/m0/s1 | Synonyms: | Pirmitegravir | Definition date: | 2020-10-12 | Last modified: | 2023-01-25 | Release date: | 2021-09-22 | Identifier: | (2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid |
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![TXH TXH](https://data.pdbj.org/pdbjplus/data/cc/svg/TXH.svg) | TXH | Name: | ~{tert}-butyl ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(2-methanoylhydrazinyl)-1-oxidanylidene-propan-2-yl]carbamate | Formula: | C17 H22 N4 O4 | SMILES: | CC(C)(C)OC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)NNC=O | InChi: | InChI=1S/C17H22N4O4/c1-17(2,3)25-16(24)20-14(15(23)21-19-10-22)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14,18H,8H2,1-3H3,(H,19,22)(H,20,24)(H,21,23)/t14-/m0/s1 | Definition date: | 2023-01-13 | Last modified: | 2023-01-20 | Release date: | 2023-01-25 | Identifier: | ~{tert}-butyl ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(2-methanoylhydrazinyl)-1-oxidanylidene-propan-2-yl]carbamate |
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![CI0 CI0](https://data.pdbj.org/pdbjplus/data/cc/svg/CI0.svg) | CI0 | Name: | 1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one | Formula: | C21 H31 N5 O2 | SMILES: | CC(C(=O)N1CC(C)NC(C)C1)N1CCC(CC1)N1c2ccccc2NC1=O | InChi: | InChI=1S/C21H31N5O2/c1-14-12-25(13-15(2)22-14)20(27)16(3)24-10-8-17(9-11-24)26-19-7-5-4-6-18(19)23-21(26)28/h4-7,14-17,22H,8-13H2,1-3H3,(H,23,28)/t14-,15-,16+/m1/s1 | Definition date: | 2021-11-22 | Last modified: | 2023-01-20 | Release date: | 2023-01-25 | Identifier: | 1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one |
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![I4X I4X](https://data.pdbj.org/pdbjplus/data/cc/svg/I4X.svg) | I4X | Name: | 6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole | Formula: | C11 H11 N3 S | SMILES: | CC(C)c1ccc2n3cnnc3sc2c1 | InChi: | InChI=1S/C11H11N3S/c1-7(2)8-3-4-9-10(5-8)15-11-13-12-6-14(9)11/h3-7H,1-2H3 | Definition date: | 2022-02-11 | Last modified: | 2023-01-20 | Release date: | 2023-01-25 | Identifier: | 6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole |
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![I65 I65](https://data.pdbj.org/pdbjplus/data/cc/svg/I65.svg) | I65 | Name: | benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) | Formula: | C31 H49 N5 O7 | SMILES: | CCC(=O)N(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC1CCCCC1 | InChi: | InChI=1S/C31H49N5O7/c1-6-26(38)36(18-17-25(32)37)35-28(39)24(19-22-13-9-7-10-14-22)33-29(40)27(21(2)43-31(3,4)5)34-30(41)42-20-23-15-11-8-12-16-23/h8,11-12,15-16,21-22,24,27H,6-7,9-10,13-14,17-20H2,1-5H3,(H2,32,37)(H,33,40)(H,34,41)(H,35,39)/t21-,24+,27+/m1/s1 | Definition date: | 2021-10-13 | Last modified: | 2023-01-20 | Release date: | 2023-01-25 | Identifier: | benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) |
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![I3L I3L](https://data.pdbj.org/pdbjplus/data/cc/svg/I3L.svg) | I3L | Name: | allyl-cysteine | Formula: | C6 H11 N O2 S | SMILES: | N[CH](CSCC=C)C(O)=O | InChi: | InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 | Definition date: | 2022-02-10 | Last modified: | 2023-01-13 | Release date: | 2023-01-18 | Identifier: | (2~{R})-2-azanyl-3-prop-2-enylsulfanyl-propanoic acid |
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![EX9 EX9](https://data.pdbj.org/pdbjplus/data/cc/svg/EX9.svg) | EX9 | Name: | 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide | Formula: | C27 H33 F N6 O2 S | SMILES: | CN(C)CCC[S](=O)(=O)N[CH]1CC[CH](CC1)n2cnc(c3ccc(F)cc3)c2c4ccnc5[nH]ccc45 | InChi: | InChI=1S/C27H33FN6O2S/c1-33(2)16-3-17-37(35,36)32-21-8-10-22(11-9-21)34-18-31-25(19-4-6-20(28)7-5-19)26(34)23-12-14-29-27-24(23)13-15-30-27/h4-7,12-15,18,21-22,32H,3,8-11,16-17H2,1-2H3,(H,29,30)/t21-,22+ | Definition date: | 2022-01-17 | Last modified: | 2023-01-13 | Release date: | 2023-01-18 | Identifier: | 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide |
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![M0L M0L](https://data.pdbj.org/pdbjplus/data/cc/svg/M0L.svg) | M0L | Name: | 4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one | Formula: | C31 H30 Cl2 N4 O4 | SMILES: | COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl)cc5 | InChi: | InChI=1S/C31H30Cl2N4O4/c1-18(2)41-26-17-24(40-4)13-14-25(26)29-35-27(20-5-9-22(32)10-6-20)28(21-7-11-23(33)12-8-21)37(29)31(39)36-16-15-34-30(38)19(36)3/h5-14,17-18,27-28H,3,15-16H2,1-2,4H3,(H,34,38)/t27-,28+/m0/s1 | Synonyms: | Nutlin-3a analogue | Definition date: | 2022-07-20 | Last modified: | 2023-01-13 | Release date: | 2023-01-18 | Identifier: | 4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one |
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![3I4 3I4](https://data.pdbj.org/pdbjplus/data/cc/svg/3I4.svg) | 3I4 | Name: | (2S)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide | Formula: | C12 H18 N4 O6 S | SMILES: | NC(=O)[CH](CO)NC(=O)CNOCc1ccc(cc1)[S](N)(=O)=O | InChi: | InChI=1S/C12H18N4O6S/c13-12(19)10(6-17)16-11(18)5-15-22-7-8-1-3-9(4-2-8)23(14,20)21/h1-4,10,15,17H,5-7H2,(H2,13,19)(H,16,18)(H2,14,20,21)/t10-/m0/s1 | Definition date: | 2021-06-25 | Last modified: | 2023-01-13 | Release date: | 2023-01-18 | Identifier: | (2~{S})-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide |
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![JHO JHO](https://data.pdbj.org/pdbjplus/data/cc/svg/JHO.svg) | JHO | Name: | (2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol | Formula: | C18 H20 N6 O | SMILES: | CCc1nnc2ccc(N[CH](CO)Cc3c[nH]c4ccccc34)nn12 | InChi: | InChI=1S/C18H20N6O/c1-2-17-21-22-18-8-7-16(23-24(17)18)20-13(11-25)9-12-10-19-15-6-4-3-5-14(12)15/h3-8,10,13,19,25H,2,9,11H2,1H3,(H,20,23)/t13-/m0/s1 | Definition date: | 2022-08-11 | Last modified: | 2023-01-13 | Release date: | 2023-01-18 | Identifier: | (2~{S})-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1~{H}-indol-3-yl)propan-1-ol |
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![X8N X8N](https://data.pdbj.org/pdbjplus/data/cc/svg/X8N.svg) | X8N | Name: | (2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid | Formula: | C19 H18 Cl N5 O4 | SMILES: | O=C(Nc1nnn[NH]1)C(Cc1ccc(cc1)c1cccc(Cl)c1)OC(C)C(=O)O | InChi: | InChI=1S/C19H18ClN5O4/c1-11(18(27)28)29-16(17(26)21-19-22-24-25-23-19)9-12-5-7-13(8-6-12)14-3-2-4-15(20)10-14/h2-8,10-11,16H,9H2,1H3,(H,27,28)(H2,21,22,23,24,25,26)/t11-,16-/m0/s1 | Definition date: | 2022-11-07 | Last modified: | 2023-01-06 | Release date: | 2023-01-11 | Identifier: | (2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid |
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![XPZ XPZ](https://data.pdbj.org/pdbjplus/data/cc/svg/XPZ.svg) | XPZ | Name: | (2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid | Formula: | C25 H41 N O3 | SMILES: | CCCCCCCCCCCCCCCC(=O)N[CH](Cc1ccccc1)C(O)=O | InChi: | InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29)/t23-/m0/s1 | Definition date: | 2022-01-06 | Last modified: | 2023-01-06 | Release date: | 2023-01-11 | Identifier: | (2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid |
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![XEM XEM](https://data.pdbj.org/pdbjplus/data/cc/svg/XEM.svg) | XEM | Name: | 1-nitrosopropane | Formula: | C3 H7 N O | SMILES: | CCCN=O | InChi: | InChI=1S/C3H7NO/c1-2-3-4-5/h2-3H2,1H3 | Definition date: | 2020-12-14 | Last modified: | 2023-01-06 | Release date: | 2023-01-11 | Identifier: | 1-nitrosopropane |
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![KG6 KG6](https://data.pdbj.org/pdbjplus/data/cc/svg/KG6.svg) | KG6 | Name: | 3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid | Formula: | C28 H35 N13 O9 | SMILES: | NCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CNC(=O)CC(O)=O)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 | InChi: | InChI=1S/C28H35N13O9/c29-3-5-39(8-13-20(46)21(47)27(50-13)40-11-37-17-23(30)33-9-35-25(17)40)4-1-2-14-38-18-24(31)34-10-36-26(18)41(14)28-22(48)19(45)12(49-28)7-32-15(42)6-16(43)44/h9-13,19-22,27-28,45-48H,3-8,29H2,(H,32,42)(H,43,44)(H2,30,33,35)(H2,31,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1 | Definition date: | 2022-05-25 | Last modified: | 2023-01-06 | Release date: | 2023-01-11 | Identifier: | 3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid |
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![KIC KIC](https://data.pdbj.org/pdbjplus/data/cc/svg/KIC.svg) | KIC | Name: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid | Formula: | C28 H35 N13 O9 | SMILES: | NCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O | InChi: | InChI=1S/C28H35N13O9/c29-4-3-15(42)32-6-12-19(45)22(48)28(49-12)41-14(38-18-24(31)34-10-36-26(18)41)2-1-5-39(8-16(43)44)7-13-20(46)21(47)27(50-13)40-11-37-17-23(30)33-9-35-25(17)40/h9-13,19-22,27-28,45-48H,3-8,29H2,(H,32,42)(H,43,44)(H2,30,33,35)(H2,31,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1 | Definition date: | 2022-05-25 | Last modified: | 2023-01-06 | Release date: | 2023-01-11 | Identifier: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid |
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![OA9 OA9](https://data.pdbj.org/pdbjplus/data/cc/svg/OA9.svg) | OA9 | Name: | Mesaconyl Coenzme A | Formula: | C26 H40 N7 O19 P3 S | SMILES: | CC(=CC(O)=O)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 | InChi: | InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1 | Synonyms: | (~{E})-4-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},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]ethylsulfanyl]-3-methyl-4-oxidanylidene-but-2-enoic acid | Definition date: | 2022-09-01 | Last modified: | 2023-01-06 | Release date: | 2023-01-11 | Identifier: | (~{E})-4-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},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]ethylsulfanyl]-3-methyl-4-oxidanylidene-but-2-enoic acid |
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![AEI AEI](https://data.pdbj.org/pdbjplus/data/cc/svg/AEI.svg) | AEI | Name: | THREONINE-ASPARTIC ESTER | Formula: | C8 H14 N2 O6 | SMILES: | NC(C(=O)O)C(C)OC(=O)CC(N)C(=O)O | InChi: | InChI=1S/C8H14N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-4,6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,6+/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2022-12-31 | Identifier: | (2S)-2-amino-4-{[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy}-4-oxobutanoic acid (non-preferred name) |
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![XYU XYU](https://data.pdbj.org/pdbjplus/data/cc/svg/XYU.svg) | XYU | Name: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone | Formula: | C51 H81 N O13 | SMILES: | OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(O)C1)CCC2C | InChi: | InChI=1S/C51H81NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-44,46-47,53-54,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,41-,42+,43+,44-,46-,47+,51-/m1/s1 | Definition date: | 2022-12-14 | Last modified: | 2022-12-23 | Release date: | 2022-12-28 | Identifier: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone |
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![XZ3 XZ3](https://data.pdbj.org/pdbjplus/data/cc/svg/XZ3.svg) | XZ3 | Name: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone | Formula: | C52 H83 N O13 | SMILES: | OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(OC)C1)CCC2C | InChi: | InChI=1S/C52H83NO13/c1-31-17-13-12-14-18-32(2)42(61-8)29-39-22-20-37(7)52(60,66-39)49(57)50(58)53-24-16-15-19-40(53)51(59)65-44(34(4)27-38-21-23-41(54)45(28-38)63-10)30-43(62-9)33(3)26-36(6)47(56)48(64-11)46(55)35(5)25-31/h12-14,17-18,26,31,33-35,37-45,47-48,54,56,60H,15-16,19-25,27-30H2,1-11H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40+,41-,42+,43-,44+,45-,47-,48+,52-/m1/s1 | Definition date: | 2022-12-14 | Last modified: | 2022-12-23 | Release date: | 2022-12-28 | Identifier: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone |
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