PRD_000849
概要
名称: | N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-prolinamide |
組成式: | C40 H50 N6 O9 S |
電荷: | 0 |
化学式量: | 790.925 |
分子種別: | NON-POLYMER |
ポリマー配列: | 12W, TBG, 12Y, 0Y9 |
非ポリマー要素: | |
BIRDクラス: | Enzyme inhibitor |
PDB中の表現: | single molecule |
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-prolinamide |
OpenEye OEToolkits | 1.7.6 | (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-pyrrolidin-2-yl]carbonylamino]-2-ethenyl-cyclopropane-1-carboxylic acid |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Nc6nc(c4nc5c(c(OC3CC(C(=O)NC1(C(=O)O)CC1/C=C)N(C(=O)C(NC(=O)OC2CCCC2)C(C)(C)C)C3)c4)ccc(OC)c5)cs6)C(C)C |
InChI | InChI | 1.03 | InChI=1S/C40H50N6O9S/c1-8-22-18-40(22,36(50)51)45-34(48)30-16-25(19-46(30)35(49)32(39(4,5)6)43-38(52)55-23-11-9-10-12-23)54-31-17-28(41-27-15-24(53-7)13-14-26(27)31)29-20-56-37(42-29)44-33(47)21(2)3/h8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,43,52)(H,45,48)(H,50,51)(H,42,44,47)/t22-,25-,30+,32-,40-/m1/s1 |
InChIKey | InChI | 1.03 | GEXHIQCMKLNKQH-LONKKFHASA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(O)=O)cc(nc2c1)c6csc(NC(=O)C(C)C)n6 |
SMILES | CACTVS | 3.370 | COc1ccc2c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C]5(C[CH]5C=C)C(O)=O)cc(nc2c1)c6csc(NC(=O)C(C)C)n6 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(cc3n2)OC)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(cc3n2)OC)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O |