BioLiP

PDB

BioLiP

PDB CCD ID:

3NE

Number of entries in BioLiP:

Chemical formula:

C14 H7 F6 N3 O

InChI:

InChI=1S/C14H7F6N3O/c15-13(16,17)7-3-1-2-6(4-7)11-10-8(14(18,19)20)5-9(24)21-12(10)23-22-11/h1-5H,(H2,21,22,23,24)

InChIKey:

YEINPIKXEQEWSU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23)C(F)(F)F
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)C(F)(F)F)c2c3c([nH]n2)NC(=O)C=C3C(F)(F)F
ACDLabs 12.01	FC(F)(F)c3cccc(c2nnc1NC(=O)C=C(c12)C(F)(F)F)c3

Name:

4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one

ChEMBL:

CHEMBL1230164

ZINC:

ZINC000058638453

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).