XXY
Summary
| Name: | 2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4-(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate |
| Synonyms: | CHROMOPHORE THR-HIS-GLY |
| Formula: | C12 H16 N5 O4 |
| Formal charge: | -1 |
| Formula weight: | 294.287 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4-(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate |
| OpenEye OEToolkits | 1.5.0 | 2-[(1R,2R)-1-amino-2-hydroxy-propyl]-3-(carboxymethyl)-5-(3H-imidazol-4-ylmethyl)imidazol-4-olate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-]c1c(nc(n1CC(=O)O)C(N)C(O)C)Cc2cncn2 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O)[C@H](N)c1nc(Cc2[nH]cnc2)c([O-])n1CC(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](O)[CH](N)c1nc(Cc2[nH]cnc2)c([O-])n1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@@H](c1nc(c(n1CC(=O)O)[O-])Cc2cnc[nH]2)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(c1nc(c(n1CC(=O)O)[O-])Cc2cnc[nH]2)N)O |
| InChI | InChI | 1.03 | InChI=1S/C12H17N5O4/c1-6(18)10(13)11-16-8(2-7-3-14-5-15-7)12(21)17(11)4-9(19)20/h3,5-6,10,18,21H,2,4,13H2,1H3,(H,14,15)(H,19,20)/p-1/t6-,10+/m1/s1 |
| InChIKey | InChI | 1.03 | PKFPQVBROAQRSI-LDWIPMOCSA-M |
