BioLiP

PDB

BioLiP

PDB CCD ID:

XOW

Number of entries in BioLiP:

Chemical formula:

C15 H13 F N4 O

InChI:

InChI=1S/C15H13FN4O/c16-11-4-3-10(13(21)8-11)9-20-15-12(2-1-5-17-15)14-18-6-7-19-14/h1-8,21H,9H2,(H,17,20)(H,18,19)

InChIKey:

MFPPUJHTLAJSCS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cc(F)ccc1CNc2ncccc2c3[nH]ccn3
OpenEye OEToolkits 2.0.7	c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]ccn3
ACDLabs 12.01	Fc1ccc(CNc2ncccc2c2ncc[NH]2)c(O)c1

Name:

5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol

ChEMBL:

CHEMBL5427104

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).