OBS
概要
| 表記: | (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1-HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE |
| 別名: | 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TETRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID |
| 組成式: | C16 H26 N2 O7 S |
| 電荷: | 0 |
| 化学式量: | 390.452 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 | 10.04 | (E)-N~6~-[(1S,4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)-1-oxidodihydro-2H-thiopyran-3(4H)-ylidene]-L-lysine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-6-[[(1S,4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)-1-oxo-thian-3-ylidene]amino]hexanoic 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 | O=S1C/C(=N/CCCCC(C(=O)O)N)C(C(CCC(=O)O)C1)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CCCCN=C1C[S@@](=O)C[C@@H](CCC(O)=O)[C@H]1CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CCCCN=C1C[S](=O)C[CH](CCC(O)=O)[CH]1CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@H]([C@H](/C(=N\CCCC[C@@H](C(=O)O)N)/C[S@]1=O)CC(=O)O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(=NCCCCC(C(=O)O)N)CS1=O)CC(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H26N2O7S/c17-12(16(23)24)3-1-2-6-18-13-9-26(25)8-10(4-5-14(19)20)11(13)7-15(21)22/h10-12H,1-9,17H2,(H,19,20)(H,21,22)(H,23,24)/b18-13-/t10-,11-,12+,26+/m1/s1 |
| InChIKey | InChI | 1.03 | OXEYOJPDXMYXIZ-KYPNPPHMSA-N |
