BioLiP

PDB

BioLiP

PDB CCD ID:

LG0

Number of entries in BioLiP:

Chemical formula:

C28 H29 F3 N4 O2

InChI:

InChI=1S/C28H29F3N4O2/c1-37-22-10-8-21(9-11-22)35-24-23(25(32-35)28(29,30)31)12-17-34(26(24)36)20-6-4-19(5-7-20)27(13-14-27)18-33-15-2-3-16-33/h4-11H,2-3,12-18H2,1H3

InChIKey:

VNHRSGCBTKUBAX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCN(C3=O)c4ccc(cc4)C5(CC5)CN6CCCC6
CACTVS 3.341	COc1ccc(cc1)n2nc(c3CCN(C(=O)c23)c4ccc(cc4)C5(CC5)CN6CCCC6)C(F)(F)F
ACDLabs 10.04	FC(F)(F)c6nn(c1ccc(OC)cc1)c5C(=O)N(c2ccc(cc2)C3(CC3)CN4CCCC4)CCc56

Name:

1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one

ChEMBL:

CHEMBL461091

ZINC:

ZINC000024980026

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).