YJI
概要
表記: | N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide |
組成式: | C13 H27 N2 O8 P S |
電荷: | 0 |
化学式量: | 402.401 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 | N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide |
OpenEye OEToolkits | 2.0.7 | [(3~{R})-4-[[3-[2-(2-hydroxyethylsulfanyl)ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate |
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(NCCSCCO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O |
InChI | InChI | 1.06 | InChI=1S/C13H27N2O8PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)15-4-3-10(17)14-5-7-25-8-6-16/h11,16,18H,3-9H2,1-2H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1 |
InChIKey | InChI | 1.06 | IGYAFBQHDWNTQK-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCCO |
SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSCCO |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCO)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCO)O |