![7UR 7UR](https://data.pdbj.org/pdbjplus/data/cc/svg/7UR.svg) | 7UR | 表記: | 4-[4-cyano-2-[[(2R)-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid | 組成式: | C24 H21 F N2 O3 | SMILES: | C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23 | InChi: | InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1 | 定義日: | 2016-12-27 | 最終更新日: | 2018-11-30 | 公開日: | 2018-12-05 | 識別子(ID): | 4-[4-cyano-2-[[(2~{R})-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid |
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![G4V G4V](https://data.pdbj.org/pdbjplus/data/cc/svg/G4V.svg) | G4V | 表記: | (Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine | 組成式: | C18 H17 F2 N5 O2 | SMILES: | n1cc(c4c1ncnc4c3cc2N(/C=N)CC(F)(F)Oc2cc3)CCOC | InChi: | InChI=1S/C18H17F2N5O2/c1-26-5-4-12-7-22-17-15(12)16(23-10-24-17)11-2-3-14-13(6-11)25(9-21)8-18(19,20)27-14/h2-3,6-7,9-10,21H,4-5,8H2,1H3,(H,22,23,24)/b21-9- | 定義日: | 2018-05-04 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | (Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine |
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![G4Y G4Y](https://data.pdbj.org/pdbjplus/data/cc/svg/G4Y.svg) | G4Y | 表記: | N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide | 組成式: | C22 H19 N5 | SMILES: | n3c1ncnc(c1c(c2ccccc2)c3)c4cc5c(cc4)CCC5NC=[N@H] | InChi: | InChI=1S/C22H19N5/c23-12-25-19-9-8-15-6-7-16(10-17(15)19)21-20-18(14-4-2-1-3-5-14)11-24-22(20)27-13-26-21/h1-7,10-13,19H,8-9H2,(H2,23,25)(H,24,26,27)/t19-/m0/s1 | 定義日: | 2018-05-04 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide |
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![G54 G54](https://data.pdbj.org/pdbjplus/data/cc/svg/G54.svg) | G54 | 表記: | [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide | 組成式: | C17 H15 N5 | SMILES: | n4c3ncnc(c1cc2c(cc1)CCC2(NC#N)C)c3cc4 | InChi: | InChI=1S/C17H15N5/c1-17(22-9-18)6-4-11-2-3-12(8-14(11)17)15-13-5-7-19-16(13)21-10-20-15/h2-3,5,7-8,10,22H,4,6H2,1H3,(H,19,20,21)/t17-/m0/s1 | 定義日: | 2018-05-04 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide |
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![G9Q G9Q](https://data.pdbj.org/pdbjplus/data/cc/svg/G9Q.svg) | G9Q | 表記: | 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid | 組成式: | C23 H25 N O2 | SMILES: | CC(C)N1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O | InChi: | InChI=1S/C23H25NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-12,15-16H,13-14H2,1-4H3,(H,25,26) | 定義日: | 2018-09-07 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid |
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![A3R A3R](https://data.pdbj.org/pdbjplus/data/cc/svg/A3R.svg) | A3R | 表記: | Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol | 組成式: | C15 H24 N6 O11 P2 | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4C[CH](O)CN4)[CH](O)[CH]3O | InChi: | InChI=1S/C15H24N6O11P2/c16-13-10-14(19-5-18-13)21(6-20-10)15-12(24)11(23)9(31-15)4-30-34(27,28)32-33(25,26)29-3-7-1-8(22)2-17-7/h5-9,11-12,15,17,22-24H,1-4H2,(H,25,26)(H,27,28)(H2,16,18,19)/t7-,8+,9+,11+,12+,15+/m0/s1 | 定義日: | 2018-03-23 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},4~{R})-4-oxidanylpyrrolidin-2-yl]methyl hydrogen phosphate |
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![J3V J3V](https://data.pdbj.org/pdbjplus/data/cc/svg/J3V.svg) | J3V | 表記: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide | 組成式: | C14 H11 F3 N4 O6 S | SMILES: | c1cc(C(F)(F)F)ccc1NC(Nc2c(c(cc(c2)S(=O)(=O)N)N(=O)=O)O)=O | InChi: | InChI=1S/C14H11F3N4O6S/c15-14(16,17)7-1-3-8(4-2-7)19-13(23)20-10-5-9(28(18,26)27)6-11(12(10)22)21(24)25/h1-6,22H,(H2,18,26,27)(H2,19,20,23) | 定義日: | 2018-08-07 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide |
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![FGW FGW](https://data.pdbj.org/pdbjplus/data/cc/svg/FGW.svg) | FGW | 表記: | dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-propan-2-ylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium | 組成式: | C60 H76 N21 O10 | SMILES: | CC(C)n1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCCC(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C | InChi: | InChI=1S/C60H75N21O10/c1-35(2)81-21-19-62-51(81)59(90)69-40-26-46(78(9)32-40)57(88)67-38-24-44(76(7)30-38)55(86)65-36-22-42(74(5)28-36)53(84)63-16-12-14-50(83)71-48-34-80(11)52(72-48)60(91)70-41-27-47(79(10)33-41)58(89)68-39-25-45(77(8)31-39)56(87)66-37-23-43(75(6)29-37)54(85)64-18-15-49(82)61-17-13-20-73(3)4/h19,21-35H,12-18,20H2,1-11H3,(H,61,82)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,70,91)(H,71,83)/p+1 | 定義日: | 2018-07-03 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-propan-2-ylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium |
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![FJE FJE](https://data.pdbj.org/pdbjplus/data/cc/svg/FJE.svg) | FJE | 表記: | [3-azanyl-2,6-bis(fluoranyl)phenyl]-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)methanone | 組成式: | C14 H8 Cl F2 N3 O | SMILES: | Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23 | InChi: | InChI=1S/C14H8ClF2N3O/c15-6-3-7-8(5-20-14(7)19-4-6)13(21)11-9(16)1-2-10(18)12(11)17/h1-5H,18H2,(H,19,20) | 定義日: | 2018-07-11 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | [3-azanyl-2,6-bis(fluoranyl)phenyl]-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)methanone |
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![FJH FJH](https://data.pdbj.org/pdbjplus/data/cc/svg/FJH.svg) | FJH | 表記: | ~{N}-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonylamino)-2-methyl-phenyl]-2-methyl-quinoline-6-carboxamide | 組成式: | C27 H23 N3 O4 | SMILES: | Cc1ccc2cc(ccc2n1)C(=O)Nc3cc(NC(=O)c4ccc5OCCOc5c4)ccc3C | InChi: | InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32) | 定義日: | 2018-07-11 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | ~{N}-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonylamino)-2-methyl-phenyl]-2-methyl-quinoline-6-carboxamide |
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![EE7 EE7](https://data.pdbj.org/pdbjplus/data/cc/svg/EE7.svg) | EE7 | 表記: | 1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile | 組成式: | C32 H36 F4 N8 O S | SMILES: | c56c(c(NC1CCN(CC1)Cc2ccc3c(c2C)cc(n3CCN4CCN(CC4)C(=O)CF)C#N)ncn5)cc(s6)CC(F)(F)F | InChi: | InChI=1S/C32H36F4N8OS/c1-21-22(2-3-28-26(21)14-24(18-37)44(28)13-10-41-8-11-43(12-9-41)29(45)17-33)19-42-6-4-23(5-7-42)40-30-27-15-25(16-32(34,35)36)46-31(27)39-20-38-30/h2-3,14-15,20,23H,4-13,16-17,19H2,1H3,(H,38,39,40) | 定義日: | 2018-01-03 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile |
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![EEV EEV](https://data.pdbj.org/pdbjplus/data/cc/svg/EEV.svg) | EEV | 表記: | 4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile | 組成式: | C29 H30 F3 N7 O2 S | SMILES: | c56c(c(NC1CCN(CC1)Cc4ccc3c(cc(C#N)n3CC2CNC(CO2)=O)c4C)ncn5)cc(CC(F)(F)F)s6 | InChi: | InChI=1S/C29H30F3N7O2S/c1-17-18(2-3-25-23(17)8-20(11-33)39(25)14-21-12-34-26(40)15-41-21)13-38-6-4-19(5-7-38)37-27-24-9-22(10-29(30,31)32)42-28(24)36-16-35-27/h2-3,8-9,16,19,21H,4-7,10,12-15H2,1H3,(H,34,40)(H,35,36,37)/t21-/m0/s1 | 定義日: | 2018-01-05 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile |
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![GKN GKN](https://data.pdbj.org/pdbjplus/data/cc/svg/GKN.svg) | GKN | 表記: | 3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid | 組成式: | C20 H23 N O3 | SMILES: | CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(CCC(O)=O)cc2 | InChi: | InChI=1S/C20H23NO3/c1-20(2,3)16-9-7-15(8-10-16)19(24)21-17-11-4-14(5-12-17)6-13-18(22)23/h4-5,7-12H,6,13H2,1-3H3,(H,21,24)(H,22,23) | 定義日: | 2018-09-23 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid |
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![GKT GKT](https://data.pdbj.org/pdbjplus/data/cc/svg/GKT.svg) | GKT | 表記: | 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide | 組成式: | C21 H23 I N4 O | SMILES: | Cc1ccc(cc1I)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2 | InChi: | InChI=1S/C21H23IN4O/c1-14-5-6-15(11-17(14)22)21(27)23-16-7-8-18-19(12-16)25-20(24-18)13-26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,27)(H,24,25) | 定義日: | 2018-09-24 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide |
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![HZ7 HZ7](https://data.pdbj.org/pdbjplus/data/cc/svg/HZ7.svg) | HZ7 | 表記: | (1R,2S,3S,4R,5S,6R)-5-{[(R)-[(2R)-2,3-bis{[(1S)-1-hydroxyoctyl]oxy}propoxy](hydroxy)phosphoryl]oxy}-2,4,6-trihydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)] | 組成式: | C25 H53 O19 P3 | SMILES: | C1(O)C(C(C(OP(=O)(OCC(COC(CCCCCCC)O)OC(O)CCCCCCC)O)C(C1OP(O)(O)=O)O)O)OP(O)(=O)O | InChi: | InChI=1S/C25H53O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,18+,19+,20-,21-,22-,23-,24+,25-/m1/s1 | 定義日: | 2018-07-30 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | (1R,2S,3S,4R,5S,6R)-5-{[(R)-[(2R)-2,3-bis{[(1S)-1-hydroxyoctyl]oxy}propoxy](hydroxy)phosphoryl]oxy}-2,4,6-trihydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)] |
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![9EC 9EC](https://data.pdbj.org/pdbjplus/data/cc/svg/9EC.svg) | 9EC | 表記: | (1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium | 組成式: | C20 H22 F N2 O3 S | SMILES: | c1(cc(ccc1NC(=O)OC2CC3C4C(C(C2)[N+]3(C)C)O4)F)c5cccs5 | InChi: | InChI=1S/C20H21FN2O3S/c1-23(2)15-9-12(10-16(23)19-18(15)26-19)25-20(24)22-14-6-5-11(21)8-13(14)17-4-3-7-27-17/h3-8,12,15-16,18-19H,9-10H2,1-2H3/p+1/t12-,15-,16+,18-,19+ | 定義日: | 2018-03-22 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | (1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium |
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![E0K E0K](https://data.pdbj.org/pdbjplus/data/cc/svg/E0K.svg) | E0K | 表記: | (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one | 組成式: | C17 H18 N2 O3 | SMILES: | Cc1onc(C)c1c2ccc3NC(=O)[CH](CC4CC4)Oc3c2 | InChi: | InChI=1S/C17H18N2O3/c1-9-16(10(2)22-19-9)12-5-6-13-14(8-12)21-15(17(20)18-13)7-11-3-4-11/h5-6,8,11,15H,3-4,7H2,1-2H3,(H,18,20)/t15-/m1/s1 | 定義日: | 2017-11-15 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | (2~{R})-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4~{H}-1,4-benzoxazin-3-one |
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![FNV FNV](https://data.pdbj.org/pdbjplus/data/cc/svg/FNV.svg) | FNV | 表記: | 4-methyl-1-{[(2R)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile | 組成式: | C29 H30 F3 N7 O2 S | SMILES: | c12sc(cc1c(ncn2)NC3CCN(CC3)Cc6ccc5c(cc(C#N)n5CC4CNC(CO4)=O)c6C)CC(F)(F)F | InChi: | InChI=1S/C29H30F3N7O2S/c1-17-18(2-3-25-23(17)8-20(11-33)39(25)14-21-12-34-26(40)15-41-21)13-38-6-4-19(5-7-38)37-27-24-9-22(10-29(30,31)32)42-28(24)36-16-35-27/h2-3,8-9,16,19,21H,4-7,10,12-15H2,1H3,(H,34,40)(H,35,36,37)/t21-/m1/s1 | 定義日: | 2018-04-10 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 4-methyl-1-{[(2R)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile |
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![FO9 FO9](https://data.pdbj.org/pdbjplus/data/cc/svg/FO9.svg) | FO9 | 表記: | famotidine | 組成式: | C8 H17 N7 O2 S3 | SMILES: | NC(N)=NC1=[SH]CC(=N1)CSCCC(N)=N[S](N)(=O)=O | InChi: | InChI=1S/C8H17N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h19H,1-4H2,(H2,9,15)(H4,10,11,14)(H2,12,16,17) | 定義日: | 2018-03-26 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 3-[[2-[bis(azanyl)methylideneamino]-5~{H}-1,3-thiazol-4-yl]methylsulfanyl]-~{N}'-sulfamoyl-propanimidamide |
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![HB4 HB4](https://data.pdbj.org/pdbjplus/data/cc/svg/HB4.svg) | HB4 | 表記: | N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide | 組成式: | C16 H15 N5 | SMILES: | c41c(CCC1NC=N)ccc(c3c2ccnc2ncn3)c4 | InChi: | InChI=1S/C16H15N5/c17-8-19-14-4-3-10-1-2-11(7-13(10)14)15-12-5-6-18-16(12)21-9-20-15/h1-2,5-9,14H,3-4H2,(H2,17,19)(H,18,20,21)/t14-/m0/s1 | 定義日: | 2018-06-21 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide |
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![DJH DJH](https://data.pdbj.org/pdbjplus/data/cc/svg/DJH.svg) | DJH | 表記: | 2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide | 組成式: | C25 H24 F3 N5 O3 | SMILES: | Cc1cccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC3)C(=O)c4ccc5[nH]ncc5c4)c12 | InChi: | InChI=1S/C25H24F3N5O3/c1-15-3-2-4-19-21(15)24(23(36)33(19)13-20(34)29-14-25(26,27)28)7-9-32(10-8-24)22(35)16-5-6-18-17(11-16)12-30-31-18/h2-6,11-12H,7-10,13-14H2,1H3,(H,29,34)(H,30,31) | 定義日: | 2018-01-19 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide |
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![DJQ DJQ](https://data.pdbj.org/pdbjplus/data/cc/svg/DJQ.svg) | DJQ | 表記: | 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | 組成式: | C27 H27 N7 O3 | SMILES: | O=C(N1CCC2(CC1)N(CN(Cc3onc(n3)C4CC4)C2=O)c5ccccc5)c6ccc7[nH]ncc7c6 | InChi: | InChI=1S/C27H27N7O3/c35-25(19-8-9-22-20(14-19)15-28-30-22)32-12-10-27(11-13-32)26(36)33(17-34(27)21-4-2-1-3-5-21)16-23-29-24(31-37-23)18-6-7-18/h1-5,8-9,14-15,18H,6-7,10-13,16-17H2,(H,28,30) | 定義日: | 2018-01-19 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one |
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![DJW DJW](https://data.pdbj.org/pdbjplus/data/cc/svg/DJW.svg) | DJW | 表記: | 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one | 組成式: | C27 H27 F3 N6 O4 | SMILES: | COc1ccc2N(CC(=O)N3CCC[CH]3C(F)(F)F)C(=O)C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1 | InChi: | InChI=1S/C27H27F3N6O4/c1-40-21-7-6-19-23(32-21)26(25(39)36(19)15-22(37)35-10-2-3-20(35)27(28,29)30)8-11-34(12-9-26)24(38)16-4-5-18-17(13-16)14-31-33-18/h4-7,13-14,20H,2-3,8-12,15H2,1H3,(H,31,33)/t20-/m0/s1 | 定義日: | 2018-01-19 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one |
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![D6Q D6Q](https://data.pdbj.org/pdbjplus/data/cc/svg/D6Q.svg) | D6Q | 表記: | 2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide | 組成式: | C23 H19 F5 N6 O3 | SMILES: | Fc1ccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC3)C(=O)c4cnc5[nH]ncc5c4)c2c1F | InChi: | InChI=1S/C23H19F5N6O3/c24-14-1-2-15-17(18(14)25)22(21(37)34(15)10-16(35)30-11-23(26,27)28)3-5-33(6-4-22)20(36)13-7-12-9-31-32-19(12)29-8-13/h1-2,7-9H,3-6,10-11H2,(H,30,35)(H,29,31,32) | 定義日: | 2018-01-03 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide |
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![D6W D6W](https://data.pdbj.org/pdbjplus/data/cc/svg/D6W.svg) | D6W | 表記: | 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide | 組成式: | C24 H26 N6 O3 | SMILES: | CNC(=O)CN1CN(c2ccccc2)C3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)C1=O | InChi: | InChI=1S/C24H26N6O3/c1-25-21(31)15-29-16-30(19-5-3-2-4-6-19)24(23(29)33)9-11-28(12-10-24)22(32)17-7-8-20-18(13-17)14-26-27-20/h2-8,13-14H,9-12,15-16H2,1H3,(H,25,31)(H,26,27) | 定義日: | 2018-01-03 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide |
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