12X
概要
| 表記: | (4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline |
| 組成式: | C22 H23 Br N4 O5 S |
| 電荷: | 0 |
| 化学式量: | 535.411 Da |
| 分子種別: | L-PEPTIDE LINKING |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline |
| OpenEye OEToolkits | 1.7.6 | (2S,4R)-4-[8-bromanyl-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-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(Nc4nc(c2nc3c(c(OC1CC(C(=O)O)NC1)c2)ccc(OC)c3Br)cs4)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H23BrN4O5S/c1-10(2)20(28)27-22-26-15(9-33-22)13-7-17(32-11-6-14(21(29)30)24-8-11)12-4-5-16(31-3)18(23)19(12)25-13/h4-5,7,9-11,14,24H,6,8H2,1-3H3,(H,29,30)(H,26,27,28)/t11-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | QSUXZKXMOTVMGR-RISCZKNCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc2c(O[C@H]3CN[C@@H](C3)C(O)=O)cc(nc2c1Br)c4csc(NC(=O)C(C)C)n4 |
| SMILES | CACTVS | 3.370 | COc1ccc2c(O[CH]3CN[CH](C3)C(O)=O)cc(nc2c1Br)c4csc(NC(=O)C(C)C)n4 |
| 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](NC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(c(c3n2)Br)OC)OC4CC(NC4)C(=O)O |
