CH6
概要
表記: | {(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
別名: | CHROMOPHORE (MET-TYR-GLY) |
組成式: | C16 H19 N3 O4 S |
電荷: | 0 |
化学式量: | 349.405 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 | {(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
OpenEye OEToolkits | 1.5.0 | 2-[(4Z)-2-[(1S)-1-amino-3-methylsulfanyl-propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-1-yl]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 | O=C1C(\N=C(N1CC(=O)O)C(N)CCSC)=C\c2ccc(O)cc2 |
SMILES_CANONICAL | CACTVS | 3.341 | CSCC[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O |
SMILES | CACTVS | 3.341 | CSCC[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CSCC[C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N |
SMILES | OpenEye OEToolkits | 1.5.0 | CSCCC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N |
InChI | InChI | 1.03 | InChI=1S/C16H19N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,12,20H,6-7,9,17H2,1H3,(H,21,22)/b13-8-/t12-/m0/s1 |
InChIKey | InChI | 1.03 | NRAOUAPLRQEFMH-OEMOTLHWSA-N |