BioLiP

PDB

BioLiP

PDB CCD ID:

JDX

Number of entries in BioLiP:

Chemical formula:

C26 H28 N2 O5

InChI:

InChI=1S/C26H28N2O5/c1-28(17-20-8-6-10-23(33-3)24(20)26(30)31)16-19-7-4-5-9-22(19)25(29)27-15-18-11-13-21(32-2)14-12-18/h4-14H,15-17H2,1-3H3,(H,27,29)(H,30,31)

InChIKey:

OZXTYFPVKCOLRF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3cccc(c3C(=O)O)OC
CACTVS 3.385	COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3cccc(OC)c3C(O)=O)cc1
ACDLabs 12.01	O=C(NCc1ccc(OC)cc1)c2ccccc2CN(C)Cc3cccc(OC)c3C(=O)O

Name:

2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid

ZINC:

ZINC000095921394

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).