BioLiP

PDB

BioLiP

PDB CCD ID:

A1JZU

Number of entries in BioLiP:

Chemical formula:

C33 H29 N O9

InChI:

InChI=1S/C33H29NO9/c1-3-42-29-10-5-4-8-22(29)19-34(18-21-7-6-9-24(15-21)43-23-13-11-20(2)12-14-23)30(35)25-16-27(32(38)39)28(33(40)41)17-26(25)31(36)37/h4-17H,3,18-19H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)

InChIKey:

NHCMSBSXCWMLKE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1ccccc1CN(Cc2cccc(c2)Oc3ccc(cc3)C)C(=O)c4cc(c(cc4C(=O)O)C(=O)O)C(=O)O
CACTVS 3.385	CCOc1ccccc1CN(Cc2cccc(Oc3ccc(C)cc3)c2)C(=O)c4cc(C(O)=O)c(cc4C(O)=O)C(O)=O

Name:

5-[(2-ethoxyphenyl)methyl-[[3-(4-methylphenoxy)phenyl]methyl]carbamoyl]benzene-1,2,4-tricarboxylic 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).