CIV
Summary
| Name: | 2-[2-[(1~{S})-1,5-bis(azanyl)pentyl]-4-[(4-hydroxyphenyl)methyl]-5-oxidanylidene-imidazol-1-yl]ethanamide |
| Synonyms: | CHROMOPHORE (LYS-TYR-GLY) |
| Formula: | C17 H23 N4 O4 |
| Formal charge: | 1 |
| Formula weight: | 347.389 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(2-amino-2-oxoethyl)-2-[(1S)-1,5-diaminopentyl]-5-[(4-hydroxyphenyl)methyl]-4-oxo-4H-imidazol-3-ium |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[(1~{S})-1,5-bis(azanyl)pentyl]-4-[(4-hydroxyphenyl)methyl]-5-oxidanylidene-imidazol-1-ium-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NCCCCC(N)C=1N=C(Cc2ccc(O)cc2)C(=O)[N+]=1CC(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,13H,1-3,8-10,18-19H2,(H-,22,23,24)/p+1/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | UNAYNKWNLZGKRW-ZDUSSCGKSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCC[C@H](N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2ccc(O)cc2 |
| SMILES | CACTVS | 3.385 | NCCCC[CH](N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2ccc(O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC2=NC(=[N+](C2=O)CC(=O)O)[C@H](CCCCN)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC2=NC(=[N+](C2=O)CC(=O)O)C(CCCCN)N)O |
