BioLiP

PDB

BioLiP

PDB CCD ID:

CRK

Number of entries in BioLiP:

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).