BioLiP

PDB

BioLiP

PDB CCD ID:

PXR

Number of entries in BioLiP:

Chemical formula:

C22 H27 N O2

InChI:

InChI=1S/C22H27NO2/c1-23-15-18-11-13-21(14-12-18)24-17-20-9-5-6-10-22(20)25-16-19-7-3-2-4-8-19/h2-4,6-8,10-11,13,23H,5,9,12,14-17H2,1H3

InChIKey:

JMIJSVWEMHQQSV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCC1=CC=C(CC1)OCC2=C(OCc3ccccc3)C=CCC2
OpenEye OEToolkits 2.0.7	CNCC1=CC=C(CC1)OCC2=C(C=CCC2)OCc3ccccc3

Name:

N-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]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).