KY7
Summary
| Name: | {(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| Synonyms: | CHROMOPHORE (CYS-TYR-GLY)-3-NO2 |
| Formula: | C14 H14 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 366.349 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(4~{Z})-2-[(1~{S})-1-azanyl-2-sulfanyl-ethyl]-4-[(3-nitro-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(CS)C1=N/C(C(N1CC(=O)O)=O)=C\c2cc(c(cc2)O)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C14H14N4O6S/c15-8(6-25)13-16-9(14(22)17(13)5-12(20)21)3-7-1-2-11(19)10(4-7)18(23)24/h1-4,8,19,25H,5-6,15H2,(H,20,21)/b9-3-/t8-/m1/s1 |
| InChIKey | InChI | 1.03 | KQMHCDZTMFZTFX-MMEMACFNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](CS)C1=N\C(=C/c2ccc(O)c(c2)[N+]([O-])=O)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CS)C1=NC(=Cc2ccc(O)c(c2)[N+]([O-])=O)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1/C=C\2/C(=O)N(C(=N2)[C@@H](CS)N)CC(=O)O)[N+](=O)[O-])O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)[N+](=O)[O-])O |
