BioLiP

PDB

BioLiP

PDB CCD ID:

IJM

Number of entries in BioLiP:

Chemical formula:

C14 H8 F3 N5 O4

InChI:

InChI=1S/C14H8F3N5O4/c15-14(16,17)7-3-5(12-19-21-22-20-12)1-2-6(7)8-4-9(23)11(24)10(18-8)13(25)26/h1-4,24H,(H,18,23)(H,25,26)(H,19,20,21,22)

InChIKey:

CTOQHZRTEVUPLN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1c2[nH]nnn2)C(F)(F)F)C3=CC(=O)C(=C(N3)C(=O)O)O
CACTVS 3.385	OC(=O)C1=C(O)C(=O)C=C(N1)c2ccc(cc2C(F)(F)F)c3[nH]nnn3
ACDLabs 12.01	O=C(O)C=1NC(=CC(=O)C=1O)c1ccc(cc1C(F)(F)F)c1nnn[NH]1

Name:

(6M)-3-hydroxy-4-oxo-6-[(4M)-4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2-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).