BioLiP

PDB

BioLiP

PDB CCD ID:

QC1

Number of entries in BioLiP:

Chemical formula:

C13 H11 F N2 O2

InChI:

InChI=1S/C13H11FN2O2/c14-10-3-1-9(2-4-10)7-16-12-8-15-6-5-11(12)13(17)18/h1-6,8,16H,7H2,(H,17,18)

InChIKey:

LEJXPLDUYCZSQX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1CNc2cnccc2C(=O)O)F
ACDLabs 12.01	Fc1ccc(cc1)CNc2c(C(O)=O)ccnc2
CACTVS 3.385	OC(=O)c1ccncc1NCc2ccc(F)cc2

Name:

3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid

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).