BJO
Summary
| Name: | (4Z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2H-imidazol-2-ylidene}butanoic acid |
| Synonyms: | CHROMOPHORE (GLU-TYR-GLY) |
| Formula: | C16 H15 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 345.307 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4Z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2H-imidazol-2-ylidene}butanoic acid |
| OpenEye OEToolkits | 2.0.6 | (4~{Z})-4-azanyl-4-[1-(2-hydroxy-2-oxoethyl)-5-oxidanylidene-4-[(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)methyl]imidazol-2-ylidene]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CC\C(=C2/N=C(\C=C1/C=CC(C=C1)=O)C(=O)N2CC(=O)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C16H15N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7H,5-6,8,17H2,(H,21,22)(H,23,24)/b15-11- |
| InChIKey | InChI | 1.03 | XGBHJLIZOKMMSK-PTNGSMBKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(/CCC(O)=O)=C1/N=C(C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | NC(CCC(O)=O)=C1N=C(C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1=CC(=O)C=CC1=CC2=N/C(=C(\CCC(=O)O)/N)/N(C2=O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1=CC(=O)C=CC1=CC2=NC(=C(CCC(=O)O)N)N(C2=O)CC(=O)O |
