BioLiP

PDB

BioLiP

PDB CCD ID:

A1A0S

Number of entries in BioLiP:

Chemical formula:

C23 H30 N2 O2

InChI:

InChI=1S/C23H30N2O2/c1-26-22-12-11-17-14-19(10-9-18(17)15-22)23(24-27-2)20-6-5-13-25(16-20)21-7-3-4-8-21/h9-12,14-15,20-21H,3-8,13,16H2,1-2H3/b24-23-/t20-/m1/s1

InChIKey:

OOQFGLNLHKAAOI-LRVSTDGRSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1ccc2cc(ccc2c1)C(=N\OC)\C1CCCN(C1)C1CCCC1
OpenEye OEToolkits 2.0.7	COc1ccc2cc(ccc2c1)/C(=N/OC)/[C@@H]3CCCN(C3)C4CCCC4
CACTVS 3.385	CON=C([CH]1CCCN(C1)C2CCCC2)c3ccc4cc(OC)ccc4c3
OpenEye OEToolkits 2.0.7	COc1ccc2cc(ccc2c1)C(=NOC)C3CCCN(C3)C4CCCC4
CACTVS 3.385	CO/N=C([C@@H]1CCCN(C1)C2CCCC2)/c3ccc4cc(OC)ccc4c3

Name:

(E)-1-[(3R)-1-cyclopentylpiperidin-3-yl]-N-methoxy-1-(6-methoxynaphthalen-2-yl)methanimine

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).