3LI
概要
| 表記: | (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide |
| 組成式: | C28 H33 Cl N10 O4 S |
| 電荷: | 0 |
| 化学式量: | 641.144 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 | (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide |
| OpenEye OEToolkits | 1.7.2 | (3R,4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-[[2-methyl-6-(methylcarbamoyl)phenyl]amino]-1,3,5-triazin-2-yl]-N-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-1,3-thiazolidine-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 | Clc1ccccc1N5CCN(c2nc(nc(n2)N3C(C(=O)NCC(=O)NO)CSC3)Nc4c(cccc4C(=O)NC)C)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C28H33ClN10O4S/c1-17-6-5-7-18(24(41)30-2)23(17)32-26-33-27(38-12-10-37(11-13-38)20-9-4-3-8-19(20)29)35-28(34-26)39-16-44-15-21(39)25(42)31-14-22(40)36-43/h3-9,21,43H,10-16H2,1-2H3,(H,30,41)(H,31,42)(H,36,40)(H,32,33,34,35)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | VJGKWQWGYXBKEJ-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CNC(=O)c1cccc(C)c1Nc2nc(nc(n2)N3CSC[C@H]3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl |
| SMILES | CACTVS | 3.370 | CNC(=O)c1cccc(C)c1Nc2nc(nc(n2)N3CSC[CH]3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1cccc(c1Nc2nc(nc(n2)N3CCN(CC3)c4ccccc4Cl)[N@@]5CSC[C@H]5C(=O)NCC(=O)NO)C(=O)NC |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1cccc(c1Nc2nc(nc(n2)N3CSCC3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl)C(=O)NC |
