4NU
Summary
| Name: | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| Synonyms: | PEPTIDE DERIVED CHROMOPHORE |
| Formula: | C15 H15 Cl2 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 388.203 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[(4Z)-2-[(1R,2R)-1-azanyl-2-oxidanyl-propyl]-4-[[3,5-bis(chloranyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-yl]methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=C\C2C=C(Cl)C(C(=C2)Cl)=O |
| InChI | InChI | 1.03 | InChI=1S/C15H15Cl2N3O5/c1-6(21)12(18)14-19-10(15(25)20(14)5-11(22)23)4-7-2-8(16)13(24)9(17)3-7/h2-4,6-7,12,21H,5,18H2,1H3,(H,22,23)/b10-4-/t6-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | RQSXQZXPLLTSDM-XMJMQUNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)C1=N\C(=C/C2C=C(Cl)C(=O)C(=C2)Cl)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C1=NC(=CC2C=C(Cl)C(=O)C(=C2)Cl)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]([C@@H](C1=N/C(=C\C2C=C(C(=O)C(=C2)Cl)Cl)/C(=O)N1CC(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C(C1=NC(=CC2C=C(C(=O)C(=C2)Cl)Cl)C(=O)N1CC(=O)O)N)O |
