BioLiP

PDB

BioLiP

PDB CCD ID:

HWJ

Number of entries in BioLiP:

Chemical formula:

C14 H11 N5 O4

InChI:

InChI=1S/C14H11N5O4/c1-6-4-7(13-16-18-19-17-13)2-3-8(6)9-5-10(20)12(21)11(15-9)14(22)23/h2-5,21H,1H3,(H,15,20)(H,22,23)(H,16,17,18,19)

InChIKey:

XJHIKUWFTOCIRC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)c3nnnn3
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(=O)O)O)c3[nH]nnn3
CACTVS 3.385	Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(O)=O)O)c3[nH]nnn3

Name:

3-hydroxy-6-[2-methyl-4-(1H-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid

ChEMBL:

CHEMBL4555466

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).