BioLiP

PDB

BioLiP

PDB CCD ID:

BAW

Number of entries in BioLiP:

Chemical formula:

C18 H17 F N2 O2

InChI:

InChI=1S/C18H17FN2O2/c1-3-11-8-13(16(23)9-15(11)22)18-17(10(2)20-21-18)12-6-4-5-7-14(12)19/h4-9,22-23H,3H2,1-2H3,(H,20,21)

InChIKey:

LSNAMSAWSQUHGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F
OpenEye OEToolkits 2.0.6	CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccccc3F

Name:

4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol

ChEMBL:

CHEMBL3970310

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).