CRG
Summary
| Name: | [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(3H-IMIDAZOL-4-YLMETHYLENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID |
| Formula: | C12 H15 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 293.279 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-imidazol-4-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[(4Z)-2-[(1R,2R)-1-amino-2-hydroxy-propyl]-4-(1H-imidazol-4-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ncnc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O)[C@H](N)C1=N\C(=C/c2c[nH]cn2)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](O)[CH](N)C1=NC(=Cc2c[nH]cn2)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@@H](C1=N/C(=C\c2c[nH]cn2)/C(=O)N1CC(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(C1=NC(=Cc2c[nH]cn2)C(=O)N1CC(=O)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C12H15N5O4/c1-6(18)10(13)11-16-8(2-7-3-14-5-15-7)12(21)17(11)4-9(19)20/h2-3,5-6,10,18H,4,13H2,1H3,(H,14,15)(H,19,20)/b8-2-/t6-,10+/m1/s1 |
| InChIKey | InChI | 1.03 | DNKOENNEBPQUKF-GGQHHNJVSA-N |
