BioLiP

PDB

BioLiP

PDB CCD ID:

A1A5P

Number of entries in BioLiP:

Chemical formula:

C19 H18 F3 N3 O

InChI:

InChI=1S/C19H18F3N3O/c1-11-10-25(14-7-8-14)18(26)17-16(11)15(24(2)23-17)9-12-3-5-13(6-4-12)19(20,21)22/h3-6,10,14H,7-9H2,1-2H3

InChIKey:

SRPMRAXMAQMFJV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)c2c1c(n(n2)C)Cc3ccc(cc3)C(F)(F)F)C4CC4
ACDLabs 14.52	FC(F)(F)c1ccc(cc1)Cc1c2C(C)=CN(C(=O)c2nn1C)C1CC1
CACTVS 3.385	Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(cc3)C(F)(F)F)C4CC4

Name:

6-cyclopropyl-2,4-dimethyl-3-{[4-(trifluoromethyl)phenyl]methyl}-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one

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).