KY4
Summary
| Name: | {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| Synonyms: | CHROMOPHORE (CYS-TYR-GLY)-2,3-F |
| Formula: | C14 H13 F2 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 357.333 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-sulfanyl-ethyl]-4-[[2,3-bis(fluoranyl)-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\c2c(F)c(F)c(cc2)O |
| InChI | InChI | 1.03 | InChI=1S/C14H13F2N3O4S/c15-11-6(1-2-9(20)12(11)16)3-8-14(23)19(4-10(21)22)13(18-8)7(17)5-24/h1-3,7,20,24H,4-5,17H2,(H,21,22)/b8-3-/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | AYDHXKGHIMQYFI-UGWYQVJNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(F)c2F)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CS)C1=NC(=Cc2ccc(O)c(F)c2F)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O)F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)F)F)O |
