BioLiP

PDB

BioLiP

PDB CCD ID:

NFL

Number of entries in BioLiP:

Chemical formula:

C13 H9 F3 N2 O2

InChI:

InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

InChIKey:

JZFPYUNJRRFVQU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F
CACTVS 3.341	OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1cc(ccc1)Nc2ncccc2C(=O)O

Name:

2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID;
2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLIC ACID

ChEMBL:

CHEMBL63323

DrugBank:

DB04552

ZINC:

ZINC000000125031

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).