![R5I R5I](https://data.pdbj.org/pdbjplus/data/cc/svg/R5I.svg) | R5I | 表記: | inosine diphosphate ribose | 組成式: | C15 H22 N4 O15 P2 | SMILES: | O[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC=Nc34)[CH](O)[CH]1O | InChi: | InChI=1S/C15H22N4O15P2/c20-8-5(32-14(10(8)22)19-4-18-7-12(19)16-3-17-13(7)24)1-30-35(26,27)34-36(28,29)31-2-6-9(21)11(23)15(25)33-6/h3-6,8-11,14-15,20-23,25H,1-2H2,(H,26,27)(H,28,29)(H,16,17,24)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 | 定義日: | 2018-09-18 | 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})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
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![R7I R7I](https://data.pdbj.org/pdbjplus/data/cc/svg/R7I.svg) | R7I | 表記: | inosine diphosphate ribose | 組成式: | C15 H22 N4 O15 P2 | SMILES: | O[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC=Nc34)[CH](O)[CH]1O | InChi: | InChI=1S/C15H22N4O15P2/c20-8-5(32-14(10(8)22)19-4-18-7-12(19)16-3-17-13(7)24)1-30-35(26,27)34-36(28,29)31-2-6-9(21)11(23)15(25)33-6/h3-6,8-11,14-15,20-23,25H,1-2H2,(H,26,27)(H,28,29)(H,16,17,24)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 | 定義日: | 2018-09-20 | 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})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
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![R93 R93](https://data.pdbj.org/pdbjplus/data/cc/svg/R93.svg) | R93 | 表記: | 5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-benzimidazol-2-yl]oxy}-N-hydroxy-2-methylbenzamide | 組成式: | C27 H20 Cl N3 O4 | SMILES: | O=C(NO)c1cc(ccc1C)Oc2nc3c(n2)cc(c(c3)Cl)c5ccc(c4c(cccc4)O)cc5 | InChi: | InChI=1S/C27H20ClN3O4/c1-15-6-11-18(12-20(15)26(33)31-34)35-27-29-23-13-21(22(28)14-24(23)30-27)17-9-7-16(8-10-17)19-4-2-3-5-25(19)32/h2-14,32,34H,1H3,(H,29,30)(H,31,33) | 定義日: | 2018-01-29 | 最終更新日: | 2018-11-23 | 公開日: | 2018-11-28 | 識別子(ID): | 5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-benzimidazol-2-yl]oxy}-N-hydroxy-2-methylbenzamide |
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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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![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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![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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![D6Z D6Z](https://data.pdbj.org/pdbjplus/data/cc/svg/D6Z.svg) | D6Z | 表記: | 2-[4-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide | 組成式: | C23 H20 Br F3 N6 O3 | SMILES: | FC(F)(F)CNC(=O)CN1C(=O)C2(CCN(CC2)C(=O)c3ccc4[nH]ncc4n3)c5c(Br)cccc15 | InChi: | InChI=1S/C23H20BrF3N6O3/c24-13-2-1-3-17-19(13)22(21(36)33(17)11-18(34)28-12-23(25,26)27)6-8-32(9-7-22)20(35)15-5-4-14-16(30-15)10-29-31-14/h1-5,10H,6-9,11-12H2,(H,28,34)(H,29,31) | 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-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide |
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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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![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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![J6D J6D](https://data.pdbj.org/pdbjplus/data/cc/svg/J6D.svg) | J6D | 表記: | 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-(3-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide | 組成式: | C33 H30 F N5 O5 S | SMILES: | c1(ccc(F)cc1)c2oc6c(c2C(=O)NC)cc(c3cccc(c3)C(=O)NC4(CC4)c5ncccn5)c(c6)N(S(=O)(=O)C)CC | InChi: | InChI=1S/C33H30FN5O5S/c1-4-39(45(3,42)43)26-19-27-25(28(31(41)35-2)29(44-27)20-9-11-23(34)12-10-20)18-24(26)21-7-5-8-22(17-21)30(40)38-33(13-14-33)32-36-15-6-16-37-32/h5-12,15-19H,4,13-14H2,1-3H3,(H,35,41)(H,38,40) | 定義日: | 2018-08-14 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-(3-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide |
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![J6J J6J](https://data.pdbj.org/pdbjplus/data/cc/svg/J6J.svg) | J6J | 表記: | 6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide | 組成式: | C33 H29 F2 N5 O4 | SMILES: | c1(ccc(F)cc1)c2oc6c(c2C(NC)=O)cc(c5ccc(c(C(=O)NC4(c3ncc(cn3)F)CC4)c5)OC)c(c6)NCC | InChi: | InChI=1S/C33H29F2N5O4/c1-4-37-25-15-27-23(28(31(42)36-2)29(44-27)18-5-8-20(34)9-6-18)14-22(25)19-7-10-26(43-3)24(13-19)30(41)40-33(11-12-33)32-38-16-21(35)17-39-32/h5-10,13-17,37H,4,11-12H2,1-3H3,(H,36,42)(H,40,41) | 定義日: | 2018-08-14 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | 6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide |
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![CF7 CF7](https://data.pdbj.org/pdbjplus/data/cc/svg/CF7.svg) | CF7 | 表記: | (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide | 組成式: | C28 H29 Cl N6 O5 | SMILES: | c15c(cc(cc1)NC(=O)N2CCOC(C2)C(Nc3ccc(C#N)c(c3)Cl)=O)C(=O)N(CC4CC4)C(N5C(C)C)=O | InChi: | InChI=1S/C28H29ClN6O5/c1-16(2)35-23-8-7-19(11-21(23)26(37)34(28(35)39)14-17-3-4-17)32-27(38)33-9-10-40-24(15-33)25(36)31-20-6-5-18(13-30)22(29)12-20/h5-8,11-12,16-17,24H,3-4,9-10,14-15H2,1-2H3,(H,31,36)(H,32,38)/t24-/m1/s1 | 定義日: | 2017-09-21 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide |
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![KAT KAT](https://data.pdbj.org/pdbjplus/data/cc/svg/KAT.svg) | KAT | 表記: | (4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone | 組成式: | C13 H15 N5 O | SMILES: | C1N(CCN(C1)C(n2ccnn2)=O)c3ccccc3 | InChi: | InChI=1S/C13H15N5O/c19-13(18-7-6-14-15-18)17-10-8-16(9-11-17)12-4-2-1-3-5-12/h1-7H,8-11H2 | 定義日: | 2018-04-20 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | (4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone |
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![FWE FWE](https://data.pdbj.org/pdbjplus/data/cc/svg/FWE.svg) | FWE | 表記: | 4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{H}-pyrrol-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid | 組成式: | C44 H38 N6 O12 | SMILES: | COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=C[CH](NC(=O)c5ccc(NC(=O)C(C)=Cc6ccc(O)cc6)cc5)C4=O)N)c(OC)c2O)C(O)=O | InChi: | InChI=1S/C44H38N6O12/c1-22(20-23-4-14-28(51)15-5-23)39(54)46-26-10-6-24(7-11-26)41(56)49-33-21-34(45)50(43(33)58)27-12-8-25(9-13-27)40(55)47-31-18-16-29(35(52)37(31)61-2)42(57)48-32-19-17-30(44(59)60)36(53)38(32)62-3/h4-21,33,51-53H,45H2,1-3H3,(H,46,54)(H,47,55)(H,48,57)(H,49,56)(H,59,60)/b22-20+/t33-/m0/s1 | 定義日: | 2018-08-03 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | 4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{H}-pyrrol-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid |
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![FWW FWW](https://data.pdbj.org/pdbjplus/data/cc/svg/FWW.svg) | FWW | 表記: | 4-[[4-[[4-[(3~{S})-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid | 組成式: | C44 H37 N5 O13 | SMILES: | COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=O)C[CH](NC(=O)c5ccc(NC(=O)C(C)=Cc6ccc(O)cc6)cc5)C4=O)c(OC)c2O)C(O)=O | InChi: | InChI=1S/C44H37N5O13/c1-22(20-23-4-14-28(50)15-5-23)39(54)45-26-10-6-24(7-11-26)41(56)48-33-21-34(51)49(43(33)58)27-12-8-25(9-13-27)40(55)46-31-18-16-29(35(52)37(31)61-2)42(57)47-32-19-17-30(44(59)60)36(53)38(32)62-3/h4-20,33,50,52-53H,21H2,1-3H3,(H,45,54)(H,46,55)(H,47,57)(H,48,56)(H,59,60)/b22-20+/t33-/m0/s1 | 定義日: | 2018-08-09 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | 4-[[4-[[4-[(3~{S})-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid |
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![D45 D45](https://data.pdbj.org/pdbjplus/data/cc/svg/D45.svg) | D45 | 表記: | 6,6'-(Ethane-1,2-diyl)bis(4-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide) | 組成式: | C18 H22 N4 O4 S2 | SMILES: | CN1CN[S](=O)(=O)c2ccc(CCc3ccc4c(c3)N(C)CN[S]4(=O)=O)cc12 | InChi: | InChI=1S/C18H22N4O4S2/c1-21-11-19-27(23,24)17-7-5-13(9-15(17)21)3-4-14-6-8-18-16(10-14)22(2)12-20-28(18,25)26/h5-10,19-20H,3-4,11-12H2,1-2H3 | 定義日: | 2017-12-18 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | 4-methyl-6-[2-[4-methyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2,4-benzothiadiazin-6-yl]ethyl]-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide |
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![KOK KOK](https://data.pdbj.org/pdbjplus/data/cc/svg/KOK.svg) | KOK | 表記: | (2,3-dihydro-1H-indol-1-yl)(1H-1,2,3-triazol-1-yl)methanone | 組成式: | C11 H10 N4 O | SMILES: | O=C(n1ccnn1)N2c3c(CC2)cccc3 | InChi: | InChI=1S/C11H10N4O/c16-11(15-8-6-12-13-15)14-7-5-9-3-1-2-4-10(9)14/h1-4,6,8H,5,7H2 | 定義日: | 2018-03-20 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | (2,3-dihydro-1H-indol-1-yl)(1H-1,2,3-triazol-1-yl)methanone |
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![H0T H0T](https://data.pdbj.org/pdbjplus/data/cc/svg/H0T.svg) | H0T | 表記: | [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | 組成式: | C28 H28 N6 O3 S | SMILES: | CN1CCN(CC1)[S](=O)(=O)c2ccccc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3 | InChi: | InChI=1S/C28H28N6O3S/c1-32-12-14-34(15-13-32)38(36,37)25-9-5-4-8-22(25)19-10-11-24-23(16-19)26(31-28(29)30-24)27(35)33-17-20-6-2-3-7-21(20)18-33/h2-11,16H,12-15,17-18H2,1H3,(H2,29,30,31) | 定義日: | 2018-10-29 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone |
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![H6G H6G](https://data.pdbj.org/pdbjplus/data/cc/svg/H6G.svg) | H6G | 表記: | N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine | 組成式: | C20 H24 N6 O3 | SMILES: | C1CCN(CCN1C(=O)/C=C)c2cc(NCCC(=O)O)nc(n2)c3ccccn3 | InChi: | InChI=1S/C20H24N6O3/c1-2-18(27)26-11-5-10-25(12-13-26)17-14-16(22-9-7-19(28)29)23-20(24-17)15-6-3-4-8-21-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,28,29)(H,22,23,24) | 定義日: | 2018-06-11 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine |
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![H6J H6J](https://data.pdbj.org/pdbjplus/data/cc/svg/H6J.svg) | H6J | 表記: | N-{6-[4-(ethenylsulfonyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine | 組成式: | C19 H24 N6 O4 S | SMILES: | C1CCN(CCN1S([C@H]=C)(=O)=O)c3cc(NCCC(=O)O)nc(c2ccccn2)n3 | InChi: | InChI=1S/C19H24N6O4S/c1-2-30(28,29)25-11-5-10-24(12-13-25)17-14-16(21-9-7-18(26)27)22-19(23-17)15-6-3-4-8-20-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,26,27)(H,21,22,23) | 定義日: | 2018-06-11 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | N-{6-[4-(ethenylsulfonyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine |
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![H6S H6S](https://data.pdbj.org/pdbjplus/data/cc/svg/H6S.svg) | H6S | 表記: | 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid | 組成式: | C22 H23 Cl N2 O3 S | SMILES: | c1(ccccc1C(OCCC2CCCN2C)c3sc4c(c3)nccc4C(=O)O)Cl | InChi: | InChI=1S/C22H23ClN2O3S/c1-25-11-4-5-14(25)9-12-28-20(15-6-2-3-7-17(15)23)19-13-18-21(29-19)16(22(26)27)8-10-24-18/h2-3,6-8,10,13-14,20H,4-5,9,11-12H2,1H3,(H,26,27)/t14-,20+/m0/s1 | 定義日: | 2018-06-11 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid |
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![H6T H6T](https://data.pdbj.org/pdbjplus/data/cc/svg/H6T.svg) | H6T | 表記: | 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid | 組成式: | C22 H23 Cl N2 O3 S | SMILES: | c1(c(cccc1)C(c2sc3c(c2)nccc3C(=O)O)OCCC4CCCN4C)Cl | InChi: | InChI=1S/C22H23ClN2O3S/c1-25-11-4-5-14(25)9-12-28-20(15-6-2-3-7-17(15)23)19-13-18-21(29-19)16(22(26)27)8-10-24-18/h2-3,6-8,10,13-14,20H,4-5,9,11-12H2,1H3,(H,26,27)/t14-,20-/m0/s1 | 定義日: | 2018-06-26 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid |
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