QC4
Summary
| Name: | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| Synonyms: | PEPTIDE DERIVED CHROMOPHORE |
| Formula: | C15 H14 F3 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 373.284 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-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},2~{R})-1-azanyl-2-oxidanyl-propyl]-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(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=C\c2cc(F)c(c(c2F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C15H14F3N3O5/c1-5(22)12(19)14-20-8(15(26)21(14)4-9(23)24)3-6-2-7(16)13(25)11(18)10(6)17/h2-3,5,12,22,25H,4,19H2,1H3,(H,23,24)/b8-3-/t5-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | SPNDQVGBAVKMMP-HNLMWGSMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)C1=N\C(=C/c2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C1=NC(=Cc2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C1=N/C(=C\c2cc(c(c(c2F)F)O)F)/C(=O)N1CC(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C1=NC(=Cc2cc(c(c(c2F)F)O)F)C(=O)N1CC(=O)O)N)O |
