PRD_000845
Summary
| Name: | N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide |
| Formula: | C40 H49 Br N6 O9 S |
| Formal charge: | 0 |
| Fomular weight: | 869.821 |
| Component type: | NON-POLYMER |
| Polymer sequences: | 12W, TBG, 12X, 0Y9 |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | (1R,2S)-1-[[(2S,4R)-4-[8-bromanyl-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-2-ethenyl-cyclopropane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| 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)c5Br)cs6)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1 |
| InChIKey | InChI | 1.03 | LLGDPTDZOVKFDU-XUHJSTDZSA-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(nc2c1Br)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(nc2c1Br)c6csc(NC(=O)C(C)C)n6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(c(c3n2)Br)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(c(c3n2)Br)OC)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O |
