NRQ
Summary
Name: | {(4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
Synonyms: | CHROMOPHORE (MET-TYR-GLY) |
Formula: | C16 H17 N3 O4 S |
Formal charge: | 0 |
Formula weight: | 347.389 Da |
Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | {(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(1Z)-3-(methylsulfanyl)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
OpenEye OEToolkits | 1.5.0 | 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxo-imidazol-1-yl]ethanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C1C(\N=C(C(=[N@H])CCSC)N1CC(=O)O)=C\c2ccc(O)cc2 |
SMILES_CANONICAL | CACTVS | 3.341 | CSCCC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O |
SMILES | CACTVS | 3.341 | CSCCC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/CCSC)\C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(CCSC)C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C16H17N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,17,20H,6-7,9H2,1H3,(H,21,22)/b13-8-,17-12- |
InChIKey | InChI | 1.03 | QMTDZFYJRUOYRB-JEAYZUIJSA-N |