| PDB CCD ID: | CRK |
| Number of entries in BioLiP: | 0 |
| Chemical formula: | C16 H15 N2 O5 S |
| InChI: | 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: | RFUOIMPCLYYIPW-XYOKQWHBSA-M |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CSCCC(=O)C1=NC(=Cc2ccc([O-])cc2)C(=O)N1CC(O)=O | | ACDLabs 10.04 | O=C(C1=N/C(C(=O)N1CC=O)=C/c2ccc([O-])cc2)CCSC | | OpenEye OEToolkits 2.0.7 | CSCCC(=O)C1=NC(=Cc2ccc(cc2)[O-])C(=O)N1CC(=O)O | | OpenEye OEToolkits 2.0.7 | CSCCC(=O)C1=N/C(=C/c2ccc(cc2)[O-])/C(=O)N1CC(=O)O | | CACTVS 3.385 | CSCCC(=O)C1=NC(=C/c2ccc([O-])cc2)/C(=O)N1CC(O)=O |
|
| Name: | 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOETHYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOLATE |
| DrugBank: | DB02781 |
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