BioLiP

PDB

BioLiP

PDB CCD ID:

GNK

Number of entries in BioLiP:

Chemical formula:

C15 H18 Cl N O

InChI:

InChI=1S/C15H18ClNO/c16-12-3-1-11(2-4-12)7-8-17-13-5-6-14(17)10-15(18)9-13/h1-4,13-14H,5-10H2/t13-,14+

InChIKey:

UHYXSJKYMROJDA-OKILXGFUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(CCN2[CH]3CC[CH]2CC(=O)C3)cc1
CACTVS 3.385	Clc1ccc(CCN2[C@H]3CC[C@@H]2CC(=O)C3)cc1
OpenEye OEToolkits 2.0.6	c1cc(ccc1CCN2[C@@H]3CC[C@H]2CC(=O)C3)Cl
OpenEye OEToolkits 2.0.6	c1cc(ccc1CCN2C3CCC2CC(=O)C3)Cl

Name:

(1~{S},5~{R})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one

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).