S4X
概要
| 表記: | (4S)-6-chloro-2-(2-{[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]amino}-2-oxoethyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 組成式: | C31 H33 Cl N4 O3 |
| 電荷: | 0 |
| 化学式量: | 545.072 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (4S)-6-chloro-2-(2-{[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]amino}-2-oxoethyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-[2-[[(5~{S},7~{R})-3-oxidanyl-1-adamantyl]amino]-2-oxidanylidene-ethyl]-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide |
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 | OC12CC3CC(CC(C3)(C2)NC(=O)CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccccc32)C1 |
| InChI | InChI | 1.06 | InChI=1S/C31H33ClN4O3/c32-23-6-5-22-15-36(17-28(37)35-30-9-19-7-20(10-30)12-31(39,11-19)18-30)16-26(25(22)8-23)29(38)34-27-14-33-13-21-3-1-2-4-24(21)27/h1-6,8,13-14,19-20,26,39H,7,9-12,15-18H2,(H,34,38)(H,35,37)/t19-,20+,26-,30+,31-/m1/s1 |
| InChIKey | InChI | 1.06 | LNPBEFQJZLIQLX-CSUUDFLVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC12C[C@@H]3C[C@H](C1)CC(C3)(C2)NC(=O)CN4C[C@@H](C(=O)Nc5cncc6ccccc56)c7cc(Cl)ccc7C4 |
| SMILES | CACTVS | 3.385 | OC12C[CH]3C[CH](C1)CC(C3)(C2)NC(=O)CN4C[CH](C(=O)Nc5cncc6ccccc56)c7cc(Cl)ccc7C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)CC(=O)NC56C[C@H]7C[C@@H](C5)CC(C7)(C6)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)NC56CC7CC(C5)CC(C7)(C6)O |
