BioLiP

PDB

BioLiP

PDB CCD ID:

A1A53

Number of entries in BioLiP:

Chemical formula:

C18 H17 F3 N4 O

InChI:

InChI=1S/C18H17F3N4O/c1-10-9-25(12-4-5-12)17(26)16-15(10)13(24(2)23-16)7-11-3-6-14(22-8-11)18(19,20)21/h3,6,8-9,12H,4-5,7H2,1-2H3

InChIKey:

ZWLIXFSAZKTXEN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(nc3)C(F)(F)F)C4CC4
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)c2c1c(n(n2)C)Cc3ccc(nc3)C(F)(F)F)C4CC4
ACDLabs 14.52	FC(F)(F)c1ccc(cn1)Cc1c2C(C)=CN(C(=O)c2nn1C)C1CC1

Name:

6-cyclopropyl-2,4-dimethyl-3-{[6-(trifluoromethyl)pyridin-3-yl]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).