BioLiP

PDB

BioLiP

PDB CCD ID:

CT5

Number of entries in BioLiP:

Chemical formula:

C20 H20 N2 O4

InChI:

InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)

InChIKey:

OWPMENVYXDJDOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c3)OCCO4
CACTVS 3.341	CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccc4OCCOc4c3
ACDLabs 10.04	O1c2c(OCC1)cc(cc2)c4c(c3cc(c(O)cc3O)CC)nnc4C

Name:

4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL

ChEMBL:

CHEMBL399530

DrugBank:

DB07594

ZINC:

ZINC000008536348

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).