BioLiP

PDB

BioLiP

PDB CCD ID:

3KE

Number of entries in BioLiP:

Chemical formula:

C24 H21 N5 O4

InChI:

InChI=1S/C24H21N5O4/c1-33-21-11-7-17(8-12-21)15-29-27-22(26-28-29)19-3-2-4-20(13-19)23(30)25-14-16-5-9-18(10-6-16)24(31)32/h2-13H,14-15H2,1H3,(H,25,30)(H,31,32)

InChIKey:

VUTBCSIBPMXNCZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	O=C(O)c1ccc(cc1)CNC(=O)c4cccc(c2nn(nn2)Cc3ccc(OC)cc3)c4
CACTVS 3.352	COc1ccc(Cn2nnc(n2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(O)=O)cc1
OpenEye OEToolkits 1.7.0	COc1ccc(cc1)Cn2nc(nn2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(=O)O

Name:

4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid;
4-((3-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)benzamido)methyl)benzoic acid

ChEMBL:

CHEMBL603623

ZINC:

ZINC000045386357

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).