BioLiP

PDB

BioLiP

PDB CCD ID:

EE8

Number of entries in BioLiP:

Chemical formula:

C10 H12 Cl N O2

InChI:

InChI=1S/C10H12ClNO2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3H2,1-2H3,(H,12,13)

InChIKey:

ORFOTXJLULZKSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOc1ccc(cc1Cl)NC(=O)C
CACTVS 3.385	CCOc1ccc(NC(C)=O)cc1Cl

Name:

~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide

ChEMBL:

CHEMBL4166708

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).