BioLiP

PDB

BioLiP

PDB CCD ID:

XLW

Number of entries in BioLiP:

Chemical formula:

C16 H13 F N4 O

InChI:

InChI=1S/C16H13FN4O/c17-12-4-3-11(15(22)8-12)9-20-16-13(2-1-6-19-16)14-5-7-18-10-21-14/h1-8,10,22H,9H2,(H,19,20)

InChIKey:

GEXFOIODJDMVND-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cc(F)ccc1CNc2ncccc2c3ccncn3
ACDLabs 12.01	Fc1ccc(CNc2ncccc2c2ccncn2)c(O)c1
OpenEye OEToolkits 2.0.7	c1cc(c(nc1)NCc2ccc(cc2O)F)c3ccncn3

Name:

5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol

ChEMBL:

CHEMBL5419392

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).