KZG
Summary
| Name: | {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}aceti c acid |
| Synonyms: | CHROMOPHORE (CYS-TYR-GLY)3-I |
| Formula: | C14 H14 I N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 447.248 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-iodophenyl)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-[(3-iodanyl-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)I |
| InChI | InChI | 1.03 | InChI=1S/C14H14IN3O4S/c15-8-3-7(1-2-11(8)19)4-10-14(22)18(5-12(20)21)13(17-10)9(16)6-23/h1-4,9,19,23H,5-6,16H2,(H,20,21)/b10-4-/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | UESGSZPXJWVZOG-SGRPLGENSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(I)c2)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CS)C1=NC(=Cc2ccc(O)c(I)c2)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)I)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)I)O |
