BioLiP

PDB

BioLiP

PDB CCD ID:

XN9

Number of entries in BioLiP:

Chemical formula:

C14 H12 F N5 O

InChI:

InChI=1S/C14H12FN5O/c15-10-4-3-9(12(21)6-10)7-17-13-11(2-1-5-16-13)14-18-8-19-20-14/h1-6,8,21H,7H2,(H,16,17)(H,18,19,20)

InChIKey:

QRRUXNVQGIXBIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]cnn3
ACDLabs 12.01	Fc1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1
CACTVS 3.385	Oc1cc(F)ccc1CNc2ncccc2c3[nH]cnn3

Name:

5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol

ChEMBL:

CHEMBL5399818

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).