BioLiP

PDB

BioLiP

PDB CCD ID:

A1B6B

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O2

InChI:

InChI=1S/C16H20N2O2/c1-11-4-2-3-5-13(11)6-14(19)18-9-12-7-16(8-12,10-18)15(17)20/h2-5,12H,6-10H2,1H3,(H2,17,20)/t12-,16+

InChIKey:

NSXJPJIBAXHMJJ-DRQUAOQDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccccc1CC(=O)N2CC3CC(C3)(C2)C(N)=O
ACDLabs 14.52	O=C(Cc1ccccc1C)N1CC2CC(C2)(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	Cc1ccccc1CC(=O)N2CC3CC(C3)(C2)C(=O)N

Name:

(1s,5s)-3-[(2-methylphenyl)acetyl]-3-azabicyclo[3.1.1]heptane-1-carboxamide

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).