BioLiP

PDB

BioLiP

PDB CCD ID:

A1B6A

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O2 S

InChI:

InChI=1S/C16H20N2O2S/c1-21-13-5-3-2-4-12(13)6-15(20)18-10-11-7-16(18,8-11)9-14(17)19/h2-5,11H,6-10H2,1H3,(H2,17,19)/t11-,16+

InChIKey:

MXYVXUBBWVDIAO-AITUWYQGSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Cc1ccccc1SC)N1CC2CC1(CC(N)=O)C2
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CC3CC2(C3)CC(=O)N
CACTVS 3.385	CSc1ccccc1CC(=O)N2CC3CC2(C3)CC(N)=O

Name:

2-[(1s,4s)-2-{[2-(methylsulfanyl)phenyl]acetyl}-2-azabicyclo[2.1.1]hexan-1-yl]acetamide

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).