BioLiP

PDB

BioLiP

PDB CCD ID:

4BC

Number of entries in BioLiP:

Chemical formula:

C19 H16 N2 O6

InChI:

InChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)

InChIKey:

LCTWZJKHOGKNMX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCc1cc(c(cc1O)O)c2c(c([nH]n2)C(=O)O)c3ccc4c(c3)OCO4
ACDLabs 10.04	O=C(O)c4nnc(c1cc(c(O)cc1O)CC)c4c2ccc3OCOc3c2
CACTVS 3.341	CCc1cc(c(O)cc1O)c2n[nH]c(C(O)=O)c2c3ccc4OCOc4c3

Name:

4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID

ChEMBL:

CHEMBL178130

DrugBank:

DB02840

ZINC:

ZINC000008466460

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).