BioLiP

PDB

BioLiP

PDB CCD ID:

PZ0

Number of entries in BioLiP:

Chemical formula:

C22 H22 Cl N O2

InChI:

InChI=1S/C22H22ClNO2/c1-24-14-17-7-10-21(11-8-17)25-16-19-13-20(23)9-12-22(19)26-15-18-5-3-2-4-6-18/h2-13,24H,14-16H2,1H3

InChIKey:

KKMPHNRWOFIHIE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCc1ccc(OCc2cc(Cl)ccc2OCc3ccccc3)cc1
OpenEye OEToolkits 2.0.7	CNCc1ccc(cc1)OCc2cc(ccc2OCc3ccccc3)Cl

Name:

1-[4-[(5-chloranyl-2-phenylmethoxy-phenyl)methoxy]phenyl]-N-methyl-methanamine

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).