BioLiP

PDB

BioLiP

PDB CCD ID:

J8Y

Number of entries in BioLiP:

Chemical formula:

C14 H9 F3 N6 O2

InChI:

InChI=1S/C14H9F3N6O2/c15-14(16,17)10-5-4-9(13(25)19-10)12(24)18-8-3-1-2-7(6-8)11-20-22-23-21-11/h1-6H,(H,18,24)(H,19,25)(H,20,21,22,23)

InChIKey:

IAVMZDPIQIVLOG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c3[nH]nnn3
CACTVS 3.385	FC(F)(F)C1=CC=C(C(=O)Nc2cccc(c2)c3[nH]nnn3)C(=O)N1
ACDLabs 12.01	c1ccc(cc1c2nnnn2)NC(C=3C(=O)NC(=CC=3)C(F)(F)F)=O

Name:

2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide

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).