KWS
Summary
| Name: | {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| Synonyms: | PEPTIDE DERIVED CHROMOPHORE |
| Formula: | C9 H13 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 227.217 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[2-[(1R,2R)-1-azanyl-2-oxidanyl-propyl]-4-methylidene-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C |
| InChI | InChI | 1.03 | InChI=1S/C9H13N3O4/c1-4-9(16)12(3-6(14)15)8(11-4)7(10)5(2)13/h5,7,13H,1,3,10H2,2H3,(H,14,15)/t5-,7+/m1/s1 |
| InChIKey | InChI | 1.03 | XVNVRKWEENONTK-VDTYLAMSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](N)C1=NC(=C)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C1=NC(=C)C(=O)N1CC(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C1=NC(=C)C(=O)N1CC(=O)O)N)O |
