BioLiP

PDB

BioLiP

PDB CCD ID:

L8V

Number of entries in BioLiP:

Chemical formula:

C23 H16 F3 N5 O2

InChI:

InChI=1S/C23H16F3N5O2/c24-13-3-5-19(17(25)10-13)31-23(32)16-2-1-8-29-22(16)30-14-4-6-20(18(26)11-14)33-15-7-9-28-21(27)12-15/h1-12H,(H2,27,28)(H,29,30)(H,31,32)

InChIKey:

VPOULRXFJKYXDN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc4ccc(F)cc4F)cc2F)ccn1
OpenEye OEToolkits 1.7.0	c1cc(c(nc1)Nc2ccc(c(c2)F)Oc3ccnc(c3)N)C(=O)Nc4ccc(cc4F)F

Name:

2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide

ChEMBL:

CHEMBL1097142

ZINC:

ZINC000044460256

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).