KZ1
Summary
| Name: | {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| Synonyms: | CHROMOPHORE (CYS-TYR-GLY)-(2,3,5-F3Y) |
| Formula: | C14 H12 F3 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 375.323 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-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]-5-oxidanylidene-4-[[2,3,5-tris(fluoranyl)-4-oxidanyl-phenyl]methylidene]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(c(c(c(c2)F)O)F)F |
| InChI | InChI | 1.03 | InChI=1S/C14H12F3N3O4S/c15-6-1-5(10(16)11(17)12(6)23)2-8-14(24)20(3-9(21)22)13(19-8)7(18)4-25/h1-2,7,23,25H,3-4,18H2,(H,21,22)/b8-2-/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | VDIXBRGMPGKZJS-CRCMBFRGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CS)C1=N\C(=C/c2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CS)C1=NC(=Cc2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(c(c(c(c1F)O)F)F)/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c(c(c(c1F)O)F)F)C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O |
