PBI
概要
| 表記: | [2-AMINOMETHYL-5-OXO-4-(4-OXO-CYCLOHEXA-2,5-DIENYLMETHYL)-4,5-DIHYDRO-IMIDAZOL-1-YL] -ACETALDEHYDE |
| 組成式: | C13 H15 N3 O3 |
| 電荷: | 0 |
| 化学式量: | 261.276 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | {(4S)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-yl}acetaldehyde |
| OpenEye OEToolkits | 1.5.0 | 2-[2-(aminomethyl)-5-oxo-4-[(4-oxo-1-cyclohexa-2,5-dienyl)methyl]-4H-imidazol-1-yl]ethanal |
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=CC(C=C1)CC2N=C(N(C2=O)CC=O)CN |
| SMILES_CANONICAL | CACTVS | 3.341 | NCC1=N[C@@H](CC2C=CC(=O)C=C2)C(=O)N1CC=O |
| SMILES | CACTVS | 3.341 | NCC1=N[CH](CC2C=CC(=O)C=C2)C(=O)N1CC=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1=CC(=O)C=CC1CC2C(=O)N(C(=N2)CN)CC=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1=CC(=O)C=CC1CC2C(=O)N(C(=N2)CN)CC=O |
| InChI | InChI | 1.03 | InChI=1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | MONOYMGQJZJGBR-NSHDSACASA-N |
