BioLiP

PDB

BioLiP

PDB CCD ID:

L5Y

Number of entries in BioLiP:

Chemical formula:

C14 H12 F3 N5 O

InChI:

InChI=1S/C14H12F3N5O/c15-14(16,17)12-6-8(19-3-4-23)5-10(20-12)13-9-1-2-18-7-11(9)21-22-13/h1-2,5-7,23H,3-4H2,(H,19,20)(H,21,22)

InChIKey:

CNTAIQDCYAEVFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cncc2c1c(n[nH]2)c3cc(cc(n3)C(F)(F)F)NCCO
CACTVS 3.385	OCCNc1cc(nc(c1)C(F)(F)F)c2n[nH]c3cnccc23
ACDLabs 12.01	FC(F)(F)c3nc(c2nnc1cnccc12)cc(NCCO)c3

Name:

2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol

ChEMBL:

CHEMBL3099714

ZINC:

ZINC000098209098

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).