CRK
Summary
| Name: | 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOETHYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOLATE |
| Formula: | C16 H15 N2 O5 S |
| Formal charge: | -1 |
| Formula weight: | 347.366 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-[(E)-{2-[3-(methylsulfanyl)propanoyl]-5-oxo-1-(2-oxoethyl)-1,5-dihydro-4H-imidazol-4-ylidene}methyl]phenolate |
| OpenEye OEToolkits | 2.0.7 | 4-[(~{E})-[1-(2-hydroxy-2-oxoethyl)-2-(3-methylsulfanylpropanoyl)-5-oxidanylidene-imidazol-4-ylidene]methyl]phenolate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(C1=N/C(C(=O)N1CC=O)=C/c2ccc([O-])cc2)CCSC |
| InChI | InChI | 1.06 | InChI=1S/C16H16N2O5S/c1-24-7-6-13(20)15-17-12(16(23)18(15)9-14(21)22)8-10-2-4-11(19)5-3-10/h2-5,8,19H,6-7,9H2,1H3,(H,21,22)/p-1/b12-8+ |
| InChIKey | InChI | 1.06 | RFUOIMPCLYYIPW-XYOKQWHBSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | CSCCC(=O)C1=NC(=C/c2ccc([O-])cc2)/C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | CSCCC(=O)C1=NC(=Cc2ccc([O-])cc2)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CSCCC(=O)C1=N/C(=C/c2ccc(cc2)[O-])/C(=O)N1CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CSCCC(=O)C1=NC(=Cc2ccc(cc2)[O-])C(=O)N1CC(=O)O |
