BioLiP

PDB

BioLiP

PDB CCD ID:

Z90

Number of entries in BioLiP:

Chemical formula:

C36 H39 N O5

InChI:

InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)

InChIKey:

WPYWMXNXEZFMAK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	OC(=O)CCCCN(CCc1ccccc1OCc2ccc(CCc3ccccc3)cc2)Cc4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.7.0	c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CC[N@@](CCCCC(=O)O)Cc4ccc(cc4)C(=O)O
OpenEye OEToolkits 1.7.0	c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CCN(CCCCC(=O)O)Cc4ccc(cc4)C(=O)O

Name:

4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl]amino}methyl)benzoic acid;
4-((4-carboxybutyl)(2-((4-phenethylbenzol)oxy) phenethyl) amino)methyl(benzoic) acid)

ChEMBL:

CHEMBL1236936

DrugBank:

DB16126

ZINC:

ZINC000003934935

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).