KXV
概要
| 表記: | {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ac etic acid |
| 別名: | CHROMOPHORE (CYS-TYR-GLY)-3-OMeY |
| 組成式: | C15 H17 N3 O5 S |
| 電荷: | 0 |
| 化学式量: | 351.378 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 | 12.01 | {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-sulfanyl-ethyl]-4-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-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 | 12.01 | NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2ccc(c(c2)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C15H17N3O5S/c1-23-12-5-8(2-3-11(12)19)4-10-15(22)18(6-13(20)21)14(17-10)9(16)7-24/h2-5,9,19,24H,6-7,16H2,1H3,(H,20,21)/b10-4-/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | FYVOFWNKVHJCRZ-SGRPLGENSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1O)\C=C2/N=C([C@@H](N)CS)N(CC(O)=O)C2=O |
| SMILES | CACTVS | 3.385 | COc1cc(ccc1O)C=C2N=C([CH](N)CS)N(CC(O)=O)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(ccc1O)/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(ccc1O)C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O |
