LIZ
概要
| 表記: | N-{(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl}-N-{(2R)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl}glycine |
| 組成式: | C30 H45 N5 O13 S |
| 電荷: | 0 |
| 化学式量: | 715.769 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | N-{(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl}-N-{(2R)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl}glycine |
| OpenEye OEToolkits | 1.5.0 | 2-[[(2R)-1-[[(1S,2S)-2-(bis(carboxymethyl)amino)cyclohexyl]-(carboxymethyl)amino]-3-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioylamino]phenyl]propan-2-yl]-(carboxymethyl)amino]ethanoic 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 | 10.04 | S=C(NC(CO)(CO)CO)Nc1ccc(cc1)CC(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)C2CCCCC2N(CC(=O)O)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OCC(CO)(CO)NC(=S)Nc1ccc(C[C@H](CN(CC(O)=O)[C@H]2CCCC[C@@H]2N(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1 |
| SMILES | CACTVS | 3.341 | OCC(CO)(CO)NC(=S)Nc1ccc(C[CH](CN(CC(O)=O)[CH]2CCCC[CH]2N(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[C@H](C[N@](CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NC(CO)(CO)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC(CN(CC(=O)O)C2CCCCC2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NC(CO)(CO)CO |
| InChI | InChI | 1.03 | InChI=1S/C30H45N5O13S/c36-16-30(17-37,18-38)32-29(49)31-20-7-5-19(6-8-20)9-21(33(11-24(39)40)12-25(41)42)10-34(13-26(43)44)22-3-1-2-4-23(22)35(14-27(45)46)15-28(47)48/h5-8,21-23,36-38H,1-4,9-18H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,31,32,49)/t21-,22+,23+/m1/s1 |
| InChIKey | InChI | 1.03 | ZDJITWBUQUCYMP-VJBWXMMDSA-N |
