![SD0 SD0](https://data.pdbj.org/pdbjplus/data/cc/svg/SD0.svg) | SD0 | Name: | (S)-5-amino-2-(4-(2-amino-2-carboxyethyl)phenyl)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborinan-2-uide | Formula: | C13 H20 B N2 O6 | SMILES: | N[CH](Cc1ccc(cc1)[B-]2(O)OCC(N)(CO)CO2)C(O)=O | InChi: | InChI=1S/C13H20BN2O6/c15-11(12(18)19)5-9-1-3-10(4-2-9)14(20)21-7-13(16,6-17)8-22-14/h1-4,11,17,20H,5-8,15-16H2,(H,18,19)/q-1/t11-,13-,14+/m0/s1 | Synonyms: | (2~{S})-2-azanyl-3-[4-[5-azanyl-5-(hydroxymethyl)-2-$l^{3}-oxidanyl-1,3,2$l^{4}-dioxaborinan-2-yl]phenyl]propanal | Definition date: | 2023-08-30 | Last modified: | 2024-04-26 | Release date: | 2024-05-01 | Identifier: | (2~{S})-2-azanyl-3-[4-[5-azanyl-5-(hydroxymethyl)-2-oxidanyl-1,3-dioxa-2-boranuidacyclohex-2-yl]phenyl]propanoic acid |
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![A1H14 A1H14](https://data.pdbj.org/pdbjplus/data/cc/svg/A1H14.svg) | A1H14 | Name: | Ibrutinib (unbound form) | Formula: | C25 H24 N6 O2 | SMILES: | Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C=C | InChi: | InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1 | Synonyms: | 1-[(3S)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one | Definition date: | 2024-01-11 | Last modified: | 2024-04-26 | Release date: | 2024-05-01 | Identifier: | 1-[(3~{S})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one |
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![A1H2I A1H2I](https://data.pdbj.org/pdbjplus/data/cc/svg/A1H2I.svg) | A1H2I | Name: | (2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid | Formula: | C11 H12 N2 O4 | SMILES: | N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O | InChi: | InChI=1S/C11H12N2O4/c12-8(11(16)17)4-7-6-3-5(14)1-2-9(6)13-10(7)15/h1-3,7-8,14H,4,12H2,(H,13,15)(H,16,17)/t7-,8-/m0/s1 | Definition date: | 2024-01-18 | Last modified: | 2024-04-26 | Release date: | 2024-05-01 | Identifier: | (2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid |
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![A1AAB A1AAB](https://data.pdbj.org/pdbjplus/data/cc/svg/A1AAB.svg) | A1AAB | Name: | N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea | Formula: | C19 H17 F3 N8 O2 S | SMILES: | FC(F)(F)c1cc(cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC | InChi: | InChI=1S/C19H17F3N8O2S/c1-9(32-3)14-13(8-24-17-15(14)27-10(2)33-17)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-9H,1-3H3,(H2,28,29,31) | Definition date: | 2023-12-12 | Last modified: | 2024-04-26 | Release date: | 2024-05-01 | Identifier: | N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea |
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![A1AFH A1AFH](https://data.pdbj.org/pdbjplus/data/cc/svg/A1AFH.svg) | A1AFH | Name: | 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide | Formula: | C17 H19 N3 O4 | SMILES: | NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OCC | InChi: | InChI=1S/C17H19N3O4/c1-2-23-14-8-12-10(7-13(14)16(18)22)5-6-19-17(12)24-9-11-3-4-15(21)20-11/h5-8,11H,2-4,9H2,1H3,(H2,18,22)(H,20,21)/t11-/m0/s1 | Definition date: | 2024-02-23 | Last modified: | 2024-04-26 | Release date: | 2024-05-01 | Identifier: | 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide |
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![A1AFO A1AFO](https://data.pdbj.org/pdbjplus/data/cc/svg/A1AFO.svg) | A1AFO | Name: | 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide | Formula: | C16 H17 N3 O4 | SMILES: | NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OC | InChi: | InChI=1S/C16H17N3O4/c1-22-13-7-11-9(6-12(13)15(17)21)4-5-18-16(11)23-8-10-2-3-14(20)19-10/h4-7,10H,2-3,8H2,1H3,(H2,17,21)(H,19,20)/t10-/m0/s1 | Definition date: | 2024-02-23 | Last modified: | 2024-04-26 | Release date: | 2024-05-01 | Identifier: | 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide |
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![25I 25I](https://data.pdbj.org/pdbjplus/data/cc/svg/25I.svg) | 25I | Name: | Fluzoparib | Formula: | C22 H16 F4 N6 O2 | SMILES: | Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCn5nc(nc5C4)C(F)(F)F | InChi: | InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33) | Synonyms: | SHR3162 | Definition date: | 2022-12-06 | Last modified: | 2024-04-26 | Release date: | 2024-05-01 | Identifier: | 4-[[4-fluoranyl-3-[[2-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one |
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![A1H6E A1H6E](https://data.pdbj.org/pdbjplus/data/cc/svg/A1H6E.svg) | A1H6E | Name: | 7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine | Formula: | C28 H27 Cl2 N3 O2 S2 | SMILES: | Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6 | InChi: | InChI=1S/C28H27Cl2N3O2S2/c29-24-14-19(6-8-23(24)20-4-2-1-3-5-20)18-31-21-16-28(17-21)10-12-33(13-11-28)37(34,35)22-7-9-25-26(15-22)36-27(30)32-25/h1-9,14-15,21,31H,10-13,16-18H2 | Synonyms: | GW2331 | Definition date: | 2024-03-20 | Last modified: | 2024-04-26 | Release date: | 2024-05-01 | Identifier: | 7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine |
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![A1H6F A1H6F](https://data.pdbj.org/pdbjplus/data/cc/svg/A1H6F.svg) | A1H6F | Name: | ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine | Formula: | C30 H32 Cl N3 O2 S | SMILES: | Cc1cnc2c(cccc2[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3)c1 | InChi: | InChI=1S/C30H32ClN3O2S/c1-22-18-26-8-5-9-29(30(26)33-20-22)37(35,36)34-16-13-23(14-17-34)12-15-32-21-24-10-11-27(28(31)19-24)25-6-3-2-4-7-25/h2-11,18-20,23,32H,12-17,21H2,1H3 | Synonyms: | SCH66336 | Definition date: | 2024-03-20 | Last modified: | 2024-04-26 | Release date: | 2024-05-01 | Identifier: | ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine |
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![A1H6J A1H6J](https://data.pdbj.org/pdbjplus/data/cc/svg/A1H6J.svg) | A1H6J | Name: | methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate | Formula: | C28 H30 Cl N3 O4 S2 | SMILES: | COC(=O)CN(CCCCCNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3ccc4ncsc4c3 | InChi: | InChI=1S/C28H30ClN3O4S2/c1-36-28(33)19-32(38(34,35)23-11-13-26-27(17-23)37-20-31-26)15-7-3-6-14-30-18-21-10-12-24(25(29)16-21)22-8-4-2-5-9-22/h2,4-5,8-13,16-17,20,30H,3,6-7,14-15,18-19H2,1H3 | Synonyms: | Antibiotic 1233A, Bound Form | Definition date: | 2024-03-20 | Last modified: | 2024-04-26 | Release date: | 2024-05-01 | Identifier: | methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate |
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![A1H7J A1H7J](https://data.pdbj.org/pdbjplus/data/cc/svg/A1H7J.svg) | A1H7J | Name: | ~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide | Formula: | C12 H18 B N2 O5 S | SMILES: | O[B]1(O)O[CH](CN[S](=O)(=O)N2CCCC2)c3ccccc13 | InChi: | InChI=1S/C12H18BN2O5S/c16-13(17)11-6-2-1-5-10(11)12(20-13)9-14-21(18,19)15-7-3-4-8-15/h1-2,5-6,12,14,16-17H,3-4,7-9H2/t12-/m0/s1 | Definition date: | 2024-04-02 | Last modified: | 2024-04-26 | Release date: | 2024-05-01 | Identifier: | ~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide |
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![50L 50L](https://data.pdbj.org/pdbjplus/data/cc/svg/50L.svg) | 50L | Name: | (5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one | Formula: | C10 H14 N5 O8 P | SMILES: | O=P(O)(O)OCC1OC(N2C=CN3C(=O)N=C(N)N=C32)C(O)C1O | InChi: | InChI=1S/C10H14N5O8P/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(23-7)3-22-24(19,20)21/h1-2,4-7,16-17H,3H2,(H2,11,13,18)(H2,19,20,21)/t4-,5-,6-,7-/m1/s1 | Definition date: | 2015-07-08 | Last modified: | 2024-04-25 | Release date: | 2015-08-12 | Identifier: | (5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one |
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![C6J C6J](https://data.pdbj.org/pdbjplus/data/cc/svg/C6J.svg) | C6J | Name: | 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium | Formula: | C8 H14 N O6 P2 | SMILES: | O=P(O)(O)C(Cc1cccc[n+]1C)P(=O)(O)O | InChi: | InChI=1S/C8H13NO6P2/c1-9-5-3-2-4-7(9)6-8(16(10,11)12)17(13,14)15/h2-5,8H,6H2,1H3,(H3-,10,11,12,13,14,15)/p+1 | Definition date: | 2017-09-14 | Last modified: | 2024-04-25 | Release date: | 2017-12-13 | Identifier: | 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium |
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![C6M C6M](https://data.pdbj.org/pdbjplus/data/cc/svg/C6M.svg) | C6M | Name: | 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium | Formula: | C10 H18 N O6 P2 | SMILES: | O=P(O)(O)C(Cc1cccc[n+]1CCC)P(=O)(O)O | InChi: | InChI=1S/C10H17NO6P2/c1-2-6-11-7-4-3-5-9(11)8-10(18(12,13)14)19(15,16)17/h3-5,7,10H,2,6,8H2,1H3,(H3-,12,13,14,15,16,17)/p+1 | Definition date: | 2017-09-14 | Last modified: | 2024-04-25 | Release date: | 2017-12-13 | Identifier: | 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium |
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![8QJ 8QJ](https://data.pdbj.org/pdbjplus/data/cc/svg/8QJ.svg) | 8QJ | Name: | (1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium | Formula: | C9 H16 N3 O3 S | SMILES: | OSc1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1 | InChi: | InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 | Definition date: | 2017-03-01 | Last modified: | 2024-04-25 | Release date: | 2018-03-07 | Identifier: | (1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium |
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![E9A E9A](https://data.pdbj.org/pdbjplus/data/cc/svg/E9A.svg) | E9A | Name: | 1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium | Formula: | C27 H35 N2 O3 | SMILES: | CC(C)C1CCC(C)CC1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1 | InChi: | InChI=1S/C27H35N2O3/c1-19(2)22-15-14-20(3)16-25(22)32-27(30)17-29-24-13-9-8-12-23(24)28(4)26(29)18-31-21-10-6-5-7-11-21/h5-13,19-20,22,25H,14-18H2,1-4H3/q+1/t20-,22+,25+/m0/s1 | Definition date: | 2017-12-13 | Last modified: | 2024-04-25 | Release date: | 2018-12-12 | Identifier: | 1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium |
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![DE4 DE4](https://data.pdbj.org/pdbjplus/data/cc/svg/DE4.svg) | DE4 | Name: | (4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol | Formula: | C18 H21 N3 O3 | SMILES: | [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccccc2)C1 | InChi: | InChI=1S/C18H21N3O3/c22-13-15-6-7-16(10-18(15)21(23)24)19-17-8-9-20(12-17)11-14-4-2-1-3-5-14/h1-7,10,17,19,22H,8-9,11-13H2/t17-/m1/s1 | Definition date: | 2017-10-24 | Last modified: | 2024-04-25 | Release date: | 2018-10-03 | Identifier: | (4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol |
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![DF7 DF7](https://data.pdbj.org/pdbjplus/data/cc/svg/DF7.svg) | DF7 | Name: | [4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol | Formula: | C20 H22 N4 O3 | SMILES: | [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2c[NH]c3ccccc23)C1 | InChi: | InChI=1S/C20H22N4O3/c25-13-14-5-6-16(9-20(14)24(26)27)22-17-7-8-23(12-17)11-15-10-21-19-4-2-1-3-18(15)19/h1-6,9-10,17,21-22,25H,7-8,11-13H2/t17-/m1/s1 | Definition date: | 2017-10-25 | Last modified: | 2024-04-25 | Release date: | 2018-10-03 | Identifier: | [4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol |
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![DJ4 DJ4](https://data.pdbj.org/pdbjplus/data/cc/svg/DJ4.svg) | DJ4 | Name: | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol | Formula: | C19 H20 F3 N3 O3 | SMILES: | [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1 | InChi: | InChI=1S/C19H20F3N3O3/c20-19(21,22)15-4-1-13(2-5-15)10-24-8-7-17(11-24)23-16-6-3-14(12-26)18(9-16)25(27)28/h1-6,9,17,23,26H,7-8,10-12H2/t17-/m0/s1 | Definition date: | 2017-10-25 | Last modified: | 2024-04-25 | Release date: | 2018-10-03 | Identifier: | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol |
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![EQ1 EQ1](https://data.pdbj.org/pdbjplus/data/cc/svg/EQ1.svg) | EQ1 | Name: | 2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium | Formula: | C23 H30 N13 O14 P2 | SMILES: | NC1=Nc2c(ncn2C2OC(COP(=O)(O)[n+]3ccn(c3N)P(=O)(O)OCC3OC(n4cnc5c4N=C(N)NC5=O)C(O)C3O)C(O)C2O)C(=O)N1 | InChi: | InChI=1S/C23H29N13O14P2/c24-21-29-15-9(17(41)31-21)27-5-33(15)19-13(39)11(37)7(49-19)3-47-51(43,44)35-1-2-36(23(35)26)52(45,46)48-4-8-12(38)14(40)20(50-8)34-6-28-10-16(34)30-22(25)32-18(10)42/h1-2,5-8,11-14,19-20,26,37-40H,3-4H2,(H8,24,25,29,30,31,32,41,42,43,44,45,46)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 | Definition date: | 2018-01-25 | Last modified: | 2024-04-25 | Release date: | 2018-05-30 | Identifier: | 2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium (non-preferred name) |
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![4EY 4EY](https://data.pdbj.org/pdbjplus/data/cc/svg/4EY.svg) | 4EY | Name: | 3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium | Formula: | C12 H15 N O8 P S2 | SMILES: | O=C(S)c1cc(c[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O)C=S | InChi: | InChI=1S/C12H14NO8PS2/c14-9-8(4-20-22(17,18)19)21-11(10(9)15)13-2-6(5-23)1-7(3-13)12(16)24/h1-3,5,8-11,14-15H,4H2,(H2-,16,17,18,19,24)/p+1/t8-,9-,10-,11-/m1/s1 | Synonyms: | Dithiodinicotinic acid mononucleotide | Definition date: | 2015-03-13 | Last modified: | 2024-04-25 | Release date: | 2015-07-15 | Identifier: | 3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium |
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![WRC WRC](https://data.pdbj.org/pdbjplus/data/cc/svg/WRC.svg) | WRC | Name: | N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide | Formula: | C20 H21 F3 N2 O3 | SMILES: | Fc1cc(cc(F)c1F)c1ccc(cc1)C(NC(=O)CC(C)(C)C)C(=O)NO | InChi: | InChI=1S/C20H21F3N2O3/c1-20(2,3)10-16(26)24-18(19(27)25-28)12-6-4-11(5-7-12)13-8-14(21)17(23)15(22)9-13/h4-9,18,28H,10H2,1-3H3,(H,24,26)(H,25,27)/t18-/m1/s1 | Definition date: | 2023-05-17 | Last modified: | 2024-04-19 | Release date: | 2024-04-24 | Identifier: | N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide |
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![Z50 Z50](https://data.pdbj.org/pdbjplus/data/cc/svg/Z50.svg) | Z50 | Name: | 3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}-5-(4-methyl-1H-1,2,3-triazol-1-yl)phenyl)methyl]sulfanyl}propanoic acid | Formula: | C16 H22 N4 O2 S2 | SMILES: | Cc1cn(nn1)c2cc(CSCCN)cc(CSCCC(O)=O)c2 | InChi: | InChI=1S/C16H22N4O2S2/c1-12-9-20(19-18-12)15-7-13(10-23-4-2-16(21)22)6-14(8-15)11-24-5-3-17/h6-9H,2-5,10-11,17H2,1H3,(H,21,22) | Synonyms: | 3-[[3-(2-azanylethylsulfanylmethyl)-5-(4-methyl-1,2,3-triazol-1-yl)phenyl]methylsulfanyl]propanoic acid | Definition date: | 2024-01-22 | Last modified: | 2024-04-19 | Release date: | 2024-04-24 | Identifier: | 3-[[3-(2-azanylethylsulfanylmethyl)-5-(4-methyl-1,2,3-triazol-1-yl)phenyl]methylsulfanyl]propanoic acid |
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![ZQF ZQF](https://data.pdbj.org/pdbjplus/data/cc/svg/ZQF.svg) | ZQF | Name: | 2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid | Formula: | C38 H42 N4 O10 S2 | SMILES: | O=S(=O)(Nc1ccc(NC(=O)CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(CCCC)cc3)c(c2)C(=O)O)cc1C(=O)O)c1ccc(CCCC)cc1 | InChi: | InChI=1S/C38H42N4O10S2/c1-3-5-7-25-9-15-29(16-10-25)53(49,50)41-33-19-13-27(23-31(33)37(45)46)36(44)39-22-21-35(43)40-28-14-20-34(32(24-28)38(47)48)42-54(51,52)30-17-11-26(12-18-30)8-6-4-2/h9-20,23-24,41-42H,3-8,21-22H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)(H,47,48) | Definition date: | 2023-03-20 | Last modified: | 2024-04-19 | Release date: | 2024-04-24 | Identifier: | 2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid |
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![TT9 TT9](https://data.pdbj.org/pdbjplus/data/cc/svg/TT9.svg) | TT9 | Name: | [(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate | Formula: | C9 H15 N3 O11 P2 S | SMILES: | NC1=NC(=O)N(C=C1)[CH]2S[C](CO)(O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O | InChi: | InChI=1S/C9H15N3O11P2S/c10-4-1-2-12(8(16)11-4)7-5(14)6(15)9(3-13,26-7)22-25(20,21)23-24(17,18)19/h1-2,5-7,13-15H,3H2,(H,20,21)(H2,10,11,16)(H2,17,18,19)/t5-,6+,7-,9+/m1/s1 | Definition date: | 2023-04-29 | Last modified: | 2024-04-19 | Release date: | 2024-04-24 | Identifier: | [(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate |
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