BioLiP

PDB

BioLiP

PDB CCD ID:

OJO

Number of entries in BioLiP:

Chemical formula:

C13 H17 Cl N2 O2

InChI:

InChI=1S/C13H17ClN2O2/c1-10(17)16-4-2-15(3-5-16)9-11-6-12(14)8-13(18)7-11/h6-8,18H,2-5,9H2,1H3

InChIKey:

CZIBGCQCFNYACK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1CCN(CC1)Cc2cc(O)cc(Cl)c2
ACDLabs 12.01	CC(=O)N1CCN(Cc2cc(Cl)cc(O)c2)CC1
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)Cc2cc(cc(c2)Cl)O

Name:

1-{4-[(3-chloro-5-hydroxyphenyl)methyl]piperazin-1-yl}ethan-1-one

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).