![A1D8Y A1D8Y](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/A1D8Y.svg) | A1D8Y | 表記: | 5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole | 組成式: | C23 H28 N4 O4 S | SMILES: | CC(C)c1noc(n1)N2CCC(CC2)COc3ccc(nc3)c4ccc(cc4)[S](C)(=O)=O | InChi: | InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3 | 別名: | GSK1292263 | 定義日: | 2024-06-07 | 最終更新日: | 2024-06-14 | 公開日: | 2024-06-19 | 識別子(ID): | 5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole |
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![A1H1S A1H1S](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/A1H1S.svg) | A1H1S | 表記: | 2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile | 組成式: | C17 H12 N6 O S | SMILES: | Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O)cc3)c1C#N | InChi: | InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22) | 定義日: | 2024-01-03 | 最終更新日: | 2024-06-14 | 公開日: | 2024-06-19 | 識別子(ID): | 2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile |
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![4UH 4UH](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/4UH.svg) | 4UH | 表記: | Amphotericin B | 組成式: | C47 H73 N O17 | SMILES: | O=C(O)C1C(O)CC2(O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CC=CC=CC=CC=CC=CC(OC3OC(C)C(O)C(N)C3O)CC1O2 | InChi: | InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 | 別名: | (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid | 定義日: | 2021-07-14 | 最終更新日: | 2024-06-11 | 公開日: | 2022-03-09 | 識別子(ID): | (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid |
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![X5L X5L](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/X5L.svg) | X5L | 表記: | (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{S})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid | 組成式: | C13 H25 N3 O7 S2 | SMILES: | CC(C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)[S](O)(=O)=O | InChi: | InChI=1S/C13H25N3O7S2/c1-7(2)12(25(21,22)23)16-11(18)9(6-24)15-10(17)5-3-4-8(14)13(19)20/h7-9,12,24H,3-6,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22,23)/t8-,9-,12-/m0/s1 | 定義日: | 2023-05-31 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{S})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid |
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![Y5U Y5U](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/Y5U.svg) | Y5U | 表記: | (2M,2'M)-2,2'-(selenophene-2,5-diyl)di(1H-benzimidazole-6-carboximidamide) | 組成式: | C20 H16 N8 Se | SMILES: | N=C(N)c1ccc2nc([NH]c2c1)c1ccc([se]1)c1[NH]c2cc(ccc2n1)C(=N)N | InChi: | InChI=1S/C20H16N8Se/c21-17(22)9-1-3-11-13(7-9)27-19(25-11)15-5-6-16(29-15)20-26-12-4-2-10(18(23)24)8-14(12)28-20/h1-8H,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28) | 定義日: | 2023-06-12 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | (2M,2'M)-2,2'-(selenophene-2,5-diyl)di(1H-benzimidazole-6-carboximidamide) |
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![R8L R8L](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/R8L.svg) | R8L | 表記: | (E)-3-[2-[(2R,3S)-3-[(1R)-1-aminocarbonyloxypropyl]oxiran-2-yl]phenyl]prop-2-enoic acid | 組成式: | C15 H17 N O5 | SMILES: | CC[CH](OC(N)=O)[CH]1O[CH]1c2ccccc2C=CC(O)=O | InChi: | InChI=1S/C15H17NO5/c1-2-11(20-15(16)19)14-13(21-14)10-6-4-3-5-9(10)7-8-12(17)18/h3-8,11,13-14H,2H2,1H3,(H2,16,19)(H,17,18)/b8-7+/t11-,13-,14+/m1/s1 | 定義日: | 2023-09-05 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | (~{E})-3-[2-[(2~{R},3~{S})-3-[(1~{R})-1-aminocarbonyloxypropyl]oxiran-2-yl]phenyl]prop-2-enoic acid |
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![W9N W9N](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/W9N.svg) | W9N | 表記: | 1-{(1R,3r,5S)-3-[(3M)-4-methyl-3-{3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one | 組成式: | C31 H33 N7 O2 | SMILES: | Cn1cnc2cc(ccc12)Oc1ccc(cc1C)c1nn(c2ncnc(C)c21)C1CC2CCC(C1)N2C(=O)CC | InChi: | InChI=1S/C31H33N7O2/c1-5-28(39)37-21-7-8-22(37)14-23(13-21)38-31-29(19(3)32-16-33-31)30(35-38)20-6-11-27(18(2)12-20)40-24-9-10-26-25(15-24)34-17-36(26)4/h6,9-12,15-17,21-23H,5,7-8,13-14H2,1-4H3/t21-,22+,23+ | 定義日: | 2023-09-27 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | 1-{(1R,3r,5S)-3-[(3M)-4-methyl-3-{3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one |
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![WRX WRX](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/WRX.svg) | WRX | 表記: | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide | 組成式: | C28 H30 F2 N4 O4 S | SMILES: | Fc1ccc(C[CH](NC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1 | InChi: | InChI=1S/C28H30F2N4O4S/c29-23-10-6-20(7-11-23)16-25(27(35)32-18-22-4-3-14-31-17-22)33-28(36)26-5-1-2-15-34(26)39(37,38)19-21-8-12-24(30)13-9-21/h3-4,6-14,17,25-26H,1-2,5,15-16,18-19H2,(H,32,35)(H,33,36)/t25-,26-/m0/s1 | 定義日: | 2023-05-17 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide |
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![WS5 WS5](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/WS5.svg) | WS5 | 表記: | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide | 組成式: | C25 H33 F N4 O4 S | SMILES: | CC(C)C[CH](NC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3 | InChi: | InChI=1S/C25H33FN4O4S/c1-18(2)14-22(24(31)28-16-20-6-5-12-27-15-20)29-25(32)23-7-3-4-13-30(23)35(33,34)17-19-8-10-21(26)11-9-19/h5-6,8-12,15,18,22-23H,3-4,7,13-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1 | 定義日: | 2023-05-17 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide |
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![X8K X8K](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/X8K.svg) | X8K | 表記: | 4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile | 組成式: | 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 | 定義日: | 2023-06-06 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | 4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile |
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![WC5 WC5](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/WC5.svg) | WC5 | 表記: | PROTOPORPHYRIN(CF3)2 CONTAINING FE | 組成式: | C32 H26 F6 Fe N4 O4 | SMILES: | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C(F)(F)F)C(=C6C(F)(F)F)C)C(=C(CCC(O)=O)C5=C2)C | InChi: | InChI=1S/C32H28F6N4O4.Fe/c1-13-17(5-7-27(43)44)23-12-24-18(6-8-28(45)46)14(2)20(40-24)11-26-30(32(36,37)38)16(4)22(42-26)9-21-15(3)29(31(33,34)35)25(41-21)10-19(13)39-23 | 定義日: | 2023-09-22 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 |
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![XB3 XB3](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/XB3.svg) | XB3 | 表記: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-([1,1'-biphenyl]-4-yl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | 組成式: | C42 H47 N9 O16 P2 | SMILES: | Cc1cc2c(cc1C)N1C(O)CC(c3ccc(cc3)c3ccccc3)C11C(=O)NC(=O)N=C1N2CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | InChi: | InChI=1S/C42H47N9O16P2/c1-20-12-26-27(13-21(20)2)51-31(54)14-25(24-10-8-23(9-11-24)22-6-4-3-5-7-22)42(51)39(47-41(59)48-40(42)58)49(26)15-28(52)33(55)29(53)16-64-68(60,61)67-69(62,63)65-17-30-34(56)35(57)38(66-30)50-19-46-32-36(43)44-18-45-37(32)50/h3-13,18-19,25,28-31,33-35,38,52-57H,14-17H2,1-2H3,(H,60,61)(H,62,63)(H2,43,44,45)(H,48,58,59)/t25-,28-,29+,30+,31+,33-,34+,35+,38+,42-/m0/s1 | 定義日: | 2022-11-09 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-([1,1'-biphenyl]-4-yl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
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![XB6 XB6](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/XB6.svg) | XB6 | 表記: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-{5-[3-([1,1'-biphenyl]-4-yl)propanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | 組成式: | C42 H47 N9 O16 P2 | SMILES: | Cc1cc2c(cc1C)N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)C=1NC(=O)NC(=O)C=1N2C(=O)CCc1ccc(cc1)c1ccccc1 | InChi: | InChI=1S/C42H47N9O16P2/c1-21-14-26-27(15-22(21)2)51(31(54)13-10-23-8-11-25(12-9-23)24-6-4-3-5-7-24)33-39(47-42(59)48-40(33)58)49(26)16-28(52)34(55)29(53)17-64-68(60,61)67-69(62,63)65-18-30-35(56)36(57)41(66-30)50-20-46-32-37(43)44-19-45-38(32)50/h3-9,11-12,14-15,19-20,28-30,34-36,41,52-53,55-57H,10,13,16-18H2,1-2H3,(H,60,61)(H,62,63)(H2,43,44,45)(H2,47,48,58,59)/t28-,29+,30+,34-,35+,36+,41+/m0/s1 | 定義日: | 2022-11-09 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-{5-[3-([1,1'-biphenyl]-4-yl)propanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
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![XBW XBW](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/XBW.svg) | XBW | 表記: | ~{N}-(phenylmethyl)pyridine-2-carboxamide | 組成式: | C13 H12 N2 O | SMILES: | O=C(NCc1ccccc1)c2ccccn2 | InChi: | InChI=1S/C13H12N2O/c16-13(12-8-4-5-9-14-12)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16) | 定義日: | 2023-06-06 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | ~{N}-(phenylmethyl)pyridine-2-carboxamide |
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![WZF WZF](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/WZF.svg) | WZF | 表記: | 7-(2-phenylethoxy)quinazolin-2-amine | 組成式: | C16 H15 N3 O | SMILES: | Nc1ncc2ccc(OCCc3ccccc3)cc2n1 | InChi: | InChI=1S/C16H15N3O/c17-16-18-11-13-6-7-14(10-15(13)19-16)20-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,17,18,19) | 定義日: | 2023-05-24 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | 7-(2-phenylethoxy)quinazolin-2-amine |
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![YG8 YG8](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/YG8.svg) | YG8 | 表記: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-imidazol-1-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | 組成式: | C18 H25 N7 O13 P2 | SMILES: | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cncc3)C(O)C2O)C(O)C1O | InChi: | InChI=1S/C18H25N7O13P2/c19-15-10-16(22-5-21-15)25(7-23-10)18-14(29)12(27)9(37-18)4-35-40(32,33)38-39(30,31)34-3-8-11(26)13(28)17(36-8)24-2-1-20-6-24/h1-2,5-9,11-14,17-18,26-29H,3-4H2,(H,30,31)(H,32,33)(H2,19,21,22)/t8-,9-,11-,12-,13-,14-,17-,18-/m1/s1 | 定義日: | 2023-12-04 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazol-1-yl)oxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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![XHT XHT](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/XHT.svg) | XHT | 表記: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name) | 組成式: | C40 H46 N12 O17 P2 S | SMILES: | Cc1nnc(NC(=O)c2cccc(c2)C2CC(O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)C4O)C4=NC(=O)NC(=O)C432)s1 | InChi: | InChI=1S/C40H46N12O17P2S/c1-16-7-22-23(8-17(16)2)52-27(55)10-21(19-5-4-6-20(9-19)34(59)45-39-49-48-18(3)72-39)40(52)36(46-38(61)47-37(40)60)50(22)11-24(53)29(56)25(54)12-66-70(62,63)69-71(64,65)67-13-26-30(57)31(58)35(68-26)51-15-44-28-32(41)42-14-43-33(28)51/h4-9,14-15,21,24-27,29-31,35,53-58H,10-13H2,1-3H3,(H,62,63)(H,64,65)(H2,41,42,43)(H,45,49,59)(H,47,60,61)/t21-,24+,25+,26-,27-,29-,30-,31-,35-,40+/m1/s1 | 定義日: | 2022-11-21 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name) |
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![XHX XHX](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/XHX.svg) | XHX | 表記: | 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide | 組成式: | C17 H20 N4 O S | SMILES: | Cc1nnc(NC(=O)c2cccc(c2)C2CC2NC2CCC2)s1 | InChi: | InChI=1S/C17H20N4OS/c1-10-20-21-17(23-10)19-16(22)12-5-2-4-11(8-12)14-9-15(14)18-13-6-3-7-13/h2,4-5,8,13-15,18H,3,6-7,9H2,1H3,(H,19,21,22)/t14-,15+/m1/s1 | 定義日: | 2022-11-21 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide |
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![X2R X2R](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/X2R.svg) | X2R | 表記: | (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{R})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid | 組成式: | C13 H25 N3 O7 S2 | SMILES: | CC(C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)[S](O)(=O)=O | InChi: | InChI=1S/C13H25N3O7S2/c1-7(2)12(25(21,22)23)16-11(18)9(6-24)15-10(17)5-3-4-8(14)13(19)20/h7-9,12,24H,3-6,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22,23)/t8-,9-,12+/m0/s1 | 定義日: | 2023-05-31 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{R})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid |
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![W4E W4E](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/W4E.svg) | W4E | 表記: | (1S)-6-methoxy-2-methyl-7-phenoxy-1-[(4-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline | 組成式: | C30 H29 N O3 | SMILES: | COc1cc2CCN(C)[CH](Cc3ccc(Oc4ccccc4)cc3)c2cc1Oc5ccccc5 | InChi: | InChI=1S/C30H29NO3/c1-31-18-17-23-20-29(32-2)30(34-25-11-7-4-8-12-25)21-27(23)28(31)19-22-13-15-26(16-14-22)33-24-9-5-3-6-10-24/h3-16,20-21,28H,17-19H2,1-2H3/t28-/m0/s1 | 別名: | SG-094 | 定義日: | 2023-04-26 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | (1~{S})-6-methoxy-2-methyl-7-phenoxy-1-[(4-phenoxyphenyl)methyl]-3,4-dihydro-1~{H}-isoquinoline |
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![VPZ VPZ](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/VPZ.svg) | VPZ | 表記: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-[3,5-bis(chloranyl)-4-fluoranyl-phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol | 組成式: | C17 H15 Cl2 F N4 O4 S2 | SMILES: | OC[CH]1O[CH](Sc2cc(Cl)c(F)c(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4sccn4 | InChi: | InChI=1S/C17H15Cl2FN4O4S2/c18-8-3-7(4-9(19)12(8)20)30-17-15(27)13(14(26)11(6-25)28-17)24-5-10(22-23-24)16-21-1-2-29-16/h1-5,11,13-15,17,25-27H,6H2/t11-,13+,14+,15-,17-/m1/s1 | 定義日: | 2023-03-24 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-[3,5-bis(chloranyl)-4-fluoranyl-phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol |
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![UJ0 UJ0](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/UJ0.svg) | UJ0 | 表記: | N-[(1R)-1-[3,5-bis(fluoranyl)phenyl]-2-(cyclopentylamino)-2-oxidanylidene-ethyl]-N-cyclopropyl-prop-2-enamide | 組成式: | C19 H22 F2 N2 O2 | SMILES: | Fc1cc(F)cc(c1)[CH](N(C2CC2)C(=O)C=C)C(=O)NC3CCCC3 | InChi: | InChI=1S/C19H22F2N2O2/c1-2-17(24)23(16-7-8-16)18(12-9-13(20)11-14(21)10-12)19(25)22-15-5-3-4-6-15/h2,9-11,15-16,18H,1,3-8H2,(H,22,25)/t18-/m1/s1 | 定義日: | 2023-06-07 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | ~{N}-[(1~{R})-1-[3,5-bis(fluoranyl)phenyl]-2-(cyclopentylamino)-2-oxidanylidene-ethyl]-~{N}-cyclopropyl-prop-2-enamide |
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![EYT EYT](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/EYT.svg) | EYT | 表記: | [(1~{R},5~{S},6~{R},8~{R},9'~{S})-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-bromanyl-5'-[3-oxidanylidene-3-(1,3-thiazol-2-ylamino)propoxy]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methyl dihydrogen phosphate | 組成式: | C24 H26 B Br N8 O10 P S | SMILES: | NC[CH]1O[B-]2(O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45)c6c(OCCC(=O)Nc7sccn7)ccc(Br)c16 | InChi: | InChI=1S/C24H26BBrN8O10PS/c26-11-1-2-12(39-5-3-15(35)33-24-29-4-6-46-24)17-16(11)13(7-27)42-25(17)43-19-14(8-40-45(36,37)38)41-23(20(19)44-25)34-10-32-18-21(28)30-9-31-22(18)34/h1-2,4,6,9-10,13-14,19-20,23H,3,5,7-8,27H2,(H2,28,30,31)(H,29,33,35)(H2,36,37,38)/q-1/t13-,14-,19-,20-,23-,25+/m1/s1 | 定義日: | 2018-05-04 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | [(1~{R},5~{S},6~{R},8~{R},9'~{S})-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-bromanyl-5'-[3-oxidanylidene-3-(1,3-thiazol-2-ylamino)propoxy]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methyl dihydrogen phosphate |
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![UK9 UK9](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/UK9.svg) | UK9 | 表記: | 7,8-bis(oxidanyl)-2-phenyl-chromen-4-one | 組成式: | C15 H10 O4 | SMILES: | Oc1ccc2C(=O)C=C(Oc2c1O)c3ccccc3 | InChi: | InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H | 定義日: | 2023-09-06 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | 7,8-bis(oxidanyl)-2-phenyl-chromen-4-one |
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![I7Q I7Q](https://data.pdbjbk1.pdbj.org/pdbjplus/data/cc/svg/I7Q.svg) | I7Q | 表記: | N-{2-[(4R)-2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide | 組成式: | C25 H35 N O4 | SMILES: | CC(C)C1(CCN(Cc2ccc(OC)cc2)C(=O)c2ccco2)CC(C)(C)OCC1 | InChi: | InChI=1S/C25H35NO4/c1-19(2)25(13-16-30-24(3,4)18-25)12-14-26(23(27)22-7-6-15-29-22)17-20-8-10-21(28-5)11-9-20/h6-11,15,19H,12-14,16-18H2,1-5H3/t25-/m1/s1 | 定義日: | 2023-07-31 | 最終更新日: | 2024-06-07 | 公開日: | 2024-06-12 | 識別子(ID): | N-{2-[(4R)-2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide |
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