QCD
概要
| 表記: | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl }acetic acid |
| 別名: | PEPTIDE DERIVED CHROMOPHORE |
| 組成式: | C16 H19 N3 O6 |
| 電荷: | 0 |
| 化学式量: | 349.339 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,2R)-1-amino-2-hydroxypropyl]-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},2~{R})-1-azanyl-2-oxidanyl-propyl]-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(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=C\c2cc(OC)c(cc2)O |
| InChI | InChI | 1.03 | InChI=1S/C16H19N3O6/c1-8(20)14(17)15-18-10(16(24)19(15)7-13(22)23)5-9-3-4-11(21)12(6-9)25-2/h3-6,8,14,20-21H,7,17H2,1-2H3,(H,22,23)/b10-5-/t8-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | GBSWTVBFPAABMW-ROYMEAFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1O)\C=C2/N=C([C@@H](N)[C@@H](C)O)N(CC(O)=O)C2=O |
| SMILES | CACTVS | 3.385 | COc1cc(ccc1O)C=C2N=C([CH](N)[CH](C)O)N(CC(O)=O)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C1=N/C(=C\c2ccc(c(c2)OC)O)/C(=O)N1CC(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C1=NC(=Cc2ccc(c(c2)OC)O)C(=O)N1CC(=O)O)N)O |
