BioLiP

PDB

BioLiP

PDB CCD ID:

A1A0T

Number of entries in BioLiP:

Chemical formula:

C22 H27 N O2

InChI:

InChI=1S/C22H27NO2/c1-25-21-11-10-16-13-18(9-8-17(16)14-21)22(24)19-5-4-12-23(15-19)20-6-2-3-7-20/h8-11,13-14,19-20H,2-7,12,15H2,1H3/t19-/m1/s1

InChIKey:

JNSVKSRNLAOUJI-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc2cc(ccc2c1)C(=O)C3CCCN(C3)C4CCCC4
CACTVS 3.385	COc1ccc2cc(ccc2c1)C(=O)[CH]3CCCN(C3)C4CCCC4
CACTVS 3.385 OpenEye OEToolkits 2.0.7	COc1ccc2cc(ccc2c1)C(=O)[C@@H]3CCCN(C3)C4CCCC4
ACDLabs 12.01	COc1ccc2cc(ccc2c1)C(=O)C1CCCN(C1)C1CCCC1

Name:

[(3R)-1-cyclopentylpiperidin-3-yl](6-methoxynaphthalen-2-yl)methanone

ChEMBL:

CHEMBL5811345

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).