BioLiP

PDB

BioLiP

PDB CCD ID:

A1JOH

Number of entries in BioLiP:

Chemical formula:

C25 H27 N3 O2

InChI:

InChI=1S/C25H27N3O2/c1-27(25(29)30-22-9-8-19-6-2-3-7-21(19)16-22)24-20-10-13-28(14-11-20)23(24)15-18-5-4-12-26-17-18/h2-9,12,16-17,20,23-24H,10-11,13-15H2,1H3/t23-,24+/m0/s1

InChIKey:

GICKEKKCOCQDNF-BJKOFHAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C1C2CCN(C1Cc3cccnc3)CC2)C(=O)Oc4ccc5ccccc5c4
CACTVS 3.385	CN([CH]1C2CCN(CC2)[CH]1Cc3cccnc3)C(=O)Oc4ccc5ccccc5c4
CACTVS 3.385	CN([C@@H]1C2CCN(CC2)[C@H]1Cc3cccnc3)C(=O)Oc4ccc5ccccc5c4
OpenEye OEToolkits 2.0.7	CN([C@H]1[C@@H](N2CCC1CC2)Cc3cccnc3)C(=O)Oc4ccc5ccccc5c4

Name:

naphthalen-2-yl ~{N}-methyl-~{N}-[(2~{S},3~{R})-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamate

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).