![H6V H6V](https://data.pdbj.org/pdbjplus/data/cc/svg/H6V.svg) | H6V | 表記: | 2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid | 組成式: | C22 H25 N3 O3 S | SMILES: | C(=O)(O)c2c1sc(cc1ncc2)C(OCCN3CCCCC3)c4cccc(c4)N | InChi: | InChI=1S/C22H25N3O3S/c23-16-6-4-5-15(13-16)20(28-12-11-25-9-2-1-3-10-25)19-14-18-21(29-19)17(22(26)27)7-8-24-18/h4-8,13-14,20H,1-3,9-12,23H2,(H,26,27)/t20-/m1/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)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid |
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![H74 H74](https://data.pdbj.org/pdbjplus/data/cc/svg/H74.svg) | H74 | 表記: | 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid | 組成式: | C25 H27 N3 O4 S | SMILES: | [C@H](C(=O)Nc4cccc(C(c2cc1c(c(C(=O)O)ccn1)s2)OCCN3CCCCC3)c4)=C | InChi: | InChI=1S/C25H27N3O4S/c1-2-22(29)27-18-8-6-7-17(15-18)23(32-14-13-28-11-4-3-5-12-28)21-16-20-24(33-21)19(25(30)31)9-10-26-20/h2,6-10,15-16,23H,1,3-5,11-14H2,(H,27,29)(H,30,31)/t23-/m1/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)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid |
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![H77 H77](https://data.pdbj.org/pdbjplus/data/cc/svg/H77.svg) | H77 | 表記: | 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid | 組成式: | C28 H34 N4 O4 S | SMILES: | C(=O)(O)c2c1sc(cc1ncc2)C(c3cc(ccc3)NC(=O)[C@H]=[C@H]CN(C)C)OCCN4CCCCC4 | InChi: | InChI=1S/C28H34N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6-12,18-19,26H,3-5,13-17H2,1-2H3,(H,30,33)(H,34,35)/b10-7+/t26-/m1/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)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid |
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![82F 82F](https://data.pdbj.org/pdbjplus/data/cc/svg/82F.svg) | 82F | 表記: | N-[2-[(2S)-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide | 組成式: | C27 H38 N6 O2 | SMILES: | CCCN(CCC)C[CH]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4cccnc24 | InChi: | InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)/t21-/m0/s1 | 定義日: | 2017-03-24 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | ~{N}-[2-[(2~{S})-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5~{H}-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide |
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![8CT 8CT](https://data.pdbj.org/pdbjplus/data/cc/svg/8CT.svg) | 8CT | 表記: | (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene | 組成式: | C40 H56 | SMILES: | CC=1CCCC(C=1[C@H]=[C@H]C(=[C@H][C@H]=[C@H]C(C)=[C@H][C@H]=[C@H][C@H]=C(C)[C@H]=[C@H][C@H]=C(C)[C@H]=[C@H]C2C(C)=CCCC2(C)C)C)(C)C | InChi: | InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11-,19-13-,20-14-,27-25+,28-26+,31-17+,32-18-,33-21+,34-22+/t37-/m0/s1 | 定義日: | 2018-10-12 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene |
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![94O 94O](https://data.pdbj.org/pdbjplus/data/cc/svg/94O.svg) | 94O | 表記: | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,6(3H)-dione | 組成式: | C19 H16 N3 O8 P | SMILES: | P(O)(OCC1C(CC(O1)N5C(=O)N=C2C(C=C4C(=N2)c3ccccc3C4=O)=C5)O)(O)=O | InChi: | InChI=1S/C19H16N3O8P/c23-13-6-15(30-14(13)8-29-31(26,27)28)22-7-9-5-12-16(20-18(9)21-19(22)25)10-3-1-2-4-11(10)17(12)24/h1-5,7,13-15,23H,6,8H2,(H2,26,27,28)/t13-,14+,15+/m0/s1 | 定義日: | 2017-12-14 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,6(3H)-dione |
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![9GU 9GU](https://data.pdbj.org/pdbjplus/data/cc/svg/9GU.svg) | 9GU | 表記: | (1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone | 組成式: | C14 H14 F3 N5 O | SMILES: | C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F)F)cc3 | InChi: | InChI=1S/C14H14F3N5O/c15-14(16,17)11-1-3-12(4-2-11)20-7-9-21(10-8-20)13(23)22-6-5-18-19-22/h1-6H,7-10H2 | 定義日: | 2018-04-20 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | (1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone |
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![9U8 9U8](https://data.pdbj.org/pdbjplus/data/cc/svg/9U8.svg) | 9U8 | 表記: | ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate | 組成式: | C34 H42 N4 O7 S | SMILES: | CCOC(=O)C1CCN(CC1)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccn4 | InChi: | InChI=1S/C34H42N4O7S/c1-2-45-33(41)27-17-21-38(22-18-27)34(42)37-30(24-26-12-15-29(39)16-13-26)32(40)36-28(14-11-25-8-4-3-5-9-25)19-23-46(43,44)31-10-6-7-20-35-31/h3-10,12-13,15-16,20,27-28,30,39H,2,11,14,17-19,21-24H2,1H3,(H,36,40)(H,37,42)/t28-,30-/m0/s1 | 定義日: | 2017-07-13 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate |
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![BMJ BMJ](https://data.pdbj.org/pdbjplus/data/cc/svg/BMJ.svg) | BMJ | 表記: | (12R)-12-methyltetradecanoic acid | 組成式: | C15 H30 O2 | SMILES: | C(CC(CC)C)CCCCCCCCC(O)=O | InChi: | InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m1/s1 | 定義日: | 2017-08-14 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | (12R)-12-methyltetradecanoic acid |
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![BNV BNV](https://data.pdbj.org/pdbjplus/data/cc/svg/BNV.svg) | BNV | 表記: | (12S)-12-methyltetradecanoic acid | 組成式: | C15 H30 O2 | SMILES: | C(O)(CCCCCCCCCCC(C)CC)=O | InChi: | InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m0/s1 | 定義日: | 2017-08-14 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | (12S)-12-methyltetradecanoic acid |
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![C4Z C4Z](https://data.pdbj.org/pdbjplus/data/cc/svg/C4Z.svg) | C4Z | 表記: | (2~{R})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid | 組成式: | C27 H46 O13 | SMILES: | C[CH]1O[CH](O[CH]2CCCC[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O[CH](CC4CCCCC4)C(O)=O)[CH]3O)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C27H46O13/c1-13-19(29)21(31)22(32)26(36-13)38-15-9-5-6-10-16(15)39-27-23(33)24(20(30)18(12-28)40-27)37-17(25(34)35)11-14-7-3-2-4-8-14/h13-24,26-33H,2-12H2,1H3,(H,34,35)/t13-,15+,16+,17+,18+,19+,20-,21+,22-,23+,24-,26-,27+/m0/s1 | 定義日: | 2017-11-13 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | (2~{R})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid |
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![C5H C5H](https://data.pdbj.org/pdbjplus/data/cc/svg/C5H.svg) | C5H | 表記: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{R},2~{R})-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-yl]oxy-propanoic acid | 組成式: | C27 H43 F3 O13 | SMILES: | OC[CH]1O[CH](O[CH]2CCCC[CH]2O[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(F)(F)F)[CH](O)[CH](O[CH](CC4CCCCC4)C(O)=O)[CH]1O | InChi: | InChI=1S/C27H43F3O13/c28-27(29,30)23-19(34)18(33)20(35)25(43-23)40-13-8-4-5-9-14(13)41-26-21(36)22(17(32)16(11-31)42-26)39-15(24(37)38)10-12-6-2-1-3-7-12/h12-23,25-26,31-36H,1-11H2,(H,37,38)/t13-,14-,15+,16-,17+,18-,19+,20+,21-,22+,23-,25-,26-/m1/s1 | 定義日: | 2017-11-13 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{R},2~{R})-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-yl]oxy-propanoic acid |
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![C5K C5K](https://data.pdbj.org/pdbjplus/data/cc/svg/C5K.svg) | C5K | 表記: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid | 組成式: | C28 H45 F3 O13 | SMILES: | C[CH]1CCC[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[CH](CC3CCCCC3)C(O)=O)[CH]2O)[CH]1O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(F)(F)F | InChi: | InChI=1S/C28H45F3O13/c1-12-6-5-9-14(22(12)43-26-20(36)18(34)19(35)24(44-26)28(29,30)31)41-27-21(37)23(17(33)16(11-32)42-27)40-15(25(38)39)10-13-7-3-2-4-8-13/h12-24,26-27,32-37H,2-11H2,1H3,(H,38,39)/t12-,14+,15-,16+,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+/m0/s1 | 定義日: | 2017-11-13 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid |
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![C6K C6K](https://data.pdbj.org/pdbjplus/data/cc/svg/C6K.svg) | C6K | 表記: | 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one | 組成式: | C24 H27 Cl N2 O2 | SMILES: | COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3)Cc4ccccc4 | InChi: | InChI=1S/C24H27ClN2O2/c1-29-24-19-9-12-26-23(19)21(25)15-20(24)22(28)8-7-17-10-13-27(14-11-17)16-18-5-3-2-4-6-18/h2-6,9,12,15,17,26H,7-8,10-11,13-14,16H2,1H3 | 定義日: | 2017-11-15 | 最終更新日: | 2018-11-16 | 公開日: | 2018-11-21 | 識別子(ID): | 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one |
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![EY5 EY5](https://data.pdbj.org/pdbjplus/data/cc/svg/EY5.svg) | EY5 | 表記: | Erythromycin D | 組成式: | C36 H65 N O12 | SMILES: | O=C3OC(CC)C(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(O)(C2)C)C)C3C)C)C | InChi: | InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1 | 定義日: | 2008-04-15 | 最終更新日: | 2018-11-12 | 識別子(ID): | (3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12-dihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name) |
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![6V1 6V1](https://data.pdbj.org/pdbjplus/data/cc/svg/6V1.svg) | 6V1 | 表記: | (2~{R})-2-azanyl-3-[(3~{R})-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid | 組成式: | C9 H14 N2 O4 S | SMILES: | CCN1C(=O)C[CH](SC[CH](N)C(O)=O)C1=O | InChi: | InChI=1S/C9H14N2O4S/c1-2-11-7(12)3-6(8(11)13)16-4-5(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)/t5-,6+/m0/s1 | 定義日: | 2016-07-01 | 最終更新日: | 2018-11-10 | 公開日: | 2016-08-17 | 識別子(ID): | (2~{R})-2-azanyl-3-[(3~{R})-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid |
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![6WK 6WK](https://data.pdbj.org/pdbjplus/data/cc/svg/6WK.svg) | 6WK | 表記: | (2~{R})-2-azanyl-3-[[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl]disulfanyl]propanoic acid | 組成式: | C7 H15 N O4 S3 | SMILES: | N[CH](CSSC[CH](O)[CH](O)CS)C(O)=O | InChi: | InChI=1S/C7H15NO4S3/c8-4(7(11)12)2-14-15-3-6(10)5(9)1-13/h4-6,9-10,13H,1-3,8H2,(H,11,12)/t4-,5+,6+/m0/s1 | 定義日: | 2016-07-11 | 最終更新日: | 2018-11-10 | 公開日: | 2016-10-12 | 識別子(ID): | (2~{R})-2-azanyl-3-[[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl]disulfanyl]propanoic acid |
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![G4A G4A](https://data.pdbj.org/pdbjplus/data/cc/svg/G4A.svg) | G4A | 表記: | 2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium | 組成式: | C19 H19 N2 O4 S2 | SMILES: | c4c3c(OC(=C/c2sc1ccccc1[n+]2CCCS(O)(=O)=O)N3C)ccc4 | InChi: | InChI=1S/C19H18N2O4S2/c1-20-14-7-2-4-9-16(14)25-18(20)13-19-21(11-6-12-27(22,23)24)15-8-3-5-10-17(15)26-19/h2-5,7-10,13H,6,11-12H2,1H3/p+1 | 定義日: | 2018-05-04 | 最終更新日: | 2018-11-09 | 公開日: | 2018-11-14 | 識別子(ID): | 2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium |
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![G9V G9V](https://data.pdbj.org/pdbjplus/data/cc/svg/G9V.svg) | G9V | 表記: | 6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one | 組成式: | C24 H25 N5 O3 | SMILES: | c3c(cc(C1=CN(CC[C@H]=C)C(c2nccc12)=O)c4c3n(C)cn4)C(N5CCOCC5)=O | InChi: | InChI=1S/C24H25N5O3/c1-3-4-7-29-14-19(17-5-6-25-22(17)24(29)31)18-12-16(13-20-21(18)26-15-27(20)2)23(30)28-8-10-32-11-9-28/h3,5-6,12-15,25H,1,4,7-11H2,2H3 | 定義日: | 2018-05-17 | 最終更新日: | 2018-11-09 | 公開日: | 2018-11-14 | 識別子(ID): | 6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one |
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![J0G J0G](https://data.pdbj.org/pdbjplus/data/cc/svg/J0G.svg) | J0G | 表記: | 2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide | 組成式: | C23 H26 N4 O2 | SMILES: | N(C(c2c(cc(c1ccncc1)cc2)NCCN)=O)C(c3cc(OC)ccc3)C | InChi: | InChI=1S/C23H26N4O2/c1-16(18-4-3-5-20(14-18)29-2)27-23(28)21-7-6-19(15-22(21)26-13-10-24)17-8-11-25-12-9-17/h3-9,11-12,14-16,26H,10,13,24H2,1-2H3,(H,27,28)/t16-/m1/s1 | 定義日: | 2018-08-01 | 最終更新日: | 2018-11-09 | 公開日: | 2018-11-14 | 識別子(ID): | 2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide |
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![J0P J0P](https://data.pdbj.org/pdbjplus/data/cc/svg/J0P.svg) | J0P | 表記: | N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide | 組成式: | C21 H18 N2 O3 | SMILES: | n4ccc(c1ccc(cc1)C(=O)NCc2c3c(ccc2)OCCO3)cc4 | InChi: | InChI=1S/C21H18N2O3/c24-21(17-6-4-15(5-7-17)16-8-10-22-11-9-16)23-14-18-2-1-3-19-20(18)26-13-12-25-19/h1-11H,12-14H2,(H,23,24) | 定義日: | 2018-08-02 | 最終更新日: | 2018-11-09 | 公開日: | 2018-11-14 | 識別子(ID): | N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide |
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![L7M L7M](https://data.pdbj.org/pdbjplus/data/cc/svg/L7M.svg) | L7M | 表記: | 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide | 組成式: | C35 H37 Cl N4 O5 S | SMILES: | c2(c1c(ccc(OC)c1)n(c2C)C(c3ccc(cc3)Cl)=O)CC(NCCCCNS(c4cccc5c4cccc5N(C)C)(=O)=O)=O | InChi: | InChI=1S/C35H37ClN4O5S/c1-23-29(30-21-26(45-4)17-18-32(30)40(23)35(42)24-13-15-25(36)16-14-24)22-34(41)37-19-5-6-20-38-46(43,44)33-12-8-9-27-28(33)10-7-11-31(27)39(2)3/h7-18,21,38H,5-6,19-20,22H2,1-4H3,(H,37,41) | 定義日: | 2017-11-10 | 最終更新日: | 2018-11-09 | 公開日: | 2018-11-14 | 識別子(ID): | 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide |
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![FFK FFK](https://data.pdbj.org/pdbjplus/data/cc/svg/FFK.svg) | FFK | 表記: | [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] hydrogen phosphate | 組成式: | C28 H49 N O12 P2 | SMILES: | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O | InChi: | InChI=1S/C28H49NO12P2/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-38-42(34,35)41-43(36,37)40-28-25(29-23(6)31)27(33)26(32)24(18-30)39-28/h10,12,14,16,24-28,30,32-33H,7-9,11,13,15,17-18H2,1-6H3,(H,29,31)(H,34,35)(H,36,37)/b20-12-,21-14-,22-16-/t24-,25-,26-,27-,28-/m1/s1 | 定義日: | 2018-06-27 | 最終更新日: | 2018-11-09 | 公開日: | 2018-11-14 | 識別子(ID): | [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] hydrogen phosphate |
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![70J 70J](https://data.pdbj.org/pdbjplus/data/cc/svg/70J.svg) | 70J | 表記: | 3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione | 組成式: | C20 H23 N3 O4 S | SMILES: | CN1C(=O)N(Cc2ccccc2)c3ccc(cc3C1=O)[S](O)(O)NC4(C)CC4 | InChi: | InChI=1S/C20H23N3O4S/c1-20(10-11-20)21-28(26,27)15-8-9-17-16(12-15)18(24)22(2)19(25)23(17)13-14-6-4-3-5-7-14/h3-9,12,21,26-27H,10-11,13H2,1-2H3 | 定義日: | 2016-08-05 | 最終更新日: | 2018-11-09 | 公開日: | 2018-11-14 | 識別子(ID): | 3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione |
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![73L 73L](https://data.pdbj.org/pdbjplus/data/cc/svg/73L.svg) | 73L | 表記: | 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione | 組成式: | C23 H28 N6 O4 S2 | SMILES: | Cn1cc(CN2C(=O)N(Cc3sc(C)nc3C)c4ccc(cc4C2=O)[S](O)(O)NC5(C)CC5)cn1 | InChi: | InChI=1S/C23H28N6O4S2/c1-14-20(34-15(2)25-14)13-28-19-6-5-17(35(32,33)26-23(3)7-8-23)9-18(19)21(30)29(22(28)31)12-16-10-24-27(4)11-16/h5-6,9-11,26,32-33H,7-8,12-13H2,1-4H3 | 定義日: | 2016-08-19 | 最終更新日: | 2018-11-09 | 公開日: | 2018-11-14 | 識別子(ID): | 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione |
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