BioLiP

PDB

BioLiP

PDB CCD ID:

A1EA6

Number of entries in BioLiP:

Chemical formula:

C12 H14 Cl N O3

InChI:

InChI=1S/C12H14ClNO3/c1-2-17-12(16)8-7-11(15)14-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,14,15)

InChIKey:

XUFMMGCZRKBIFB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)CCC(=O)Nc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7	CCOC(=O)CCC(=O)Nc1ccc(cc1)Cl

Name:

ethyl 4-[(4-chlorophenyl)amino]-4-oxidanylidene-butanoate

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).