BioLiP

PDB

BioLiP

PDB CCD ID:

A1BQD

Number of entries in BioLiP:

Chemical formula:

C17 H17 Cl N2 O4

InChI:

InChI=1S/C17H17ClN2O4/c1-10-6-13(18)16(20-15(21)9-23-2)14(7-10)24-12-5-3-4-11(8-12)17(19)22/h3-8H,9H2,1-2H3,(H2,19,22)(H,20,21)

InChIKey:

LXRCATLQYMSZTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Clc1cc(C)cc(Oc2cc(ccc2)C(N)=O)c1NC(=O)COC
CACTVS 3.385	COCC(=O)Nc1c(Cl)cc(C)cc1Oc2cccc(c2)C(N)=O
OpenEye OEToolkits 3.1.0.0	Cc1cc(c(c(c1)Cl)NC(=O)COC)Oc2cccc(c2)C(=O)N

Name:

3-[3-chloro-2-(2-methoxyacetamido)-5-methylphenoxy]benzamide

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).