BioLiP

PDB

BioLiP

PDB CCD ID:

MHT

Number of entries in BioLiP:

Chemical formula:

C8 H15 N S

InChI:

InChI=1S/C8H15NS/c1-10-8-6-9-4-2-7(8)3-5-9/h7-8H,2-6H2,1H3/t8-/m1/s1

InChIKey:

VJFXSWNDOLSMOC-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CS[CH]1CN2CCC1CC2
ACDLabs 12.01	S(C2C1CCN(CC1)C2)C
CACTVS 3.385 OpenEye OEToolkits 1.7.6	CS[C@@H]1CN2CCC1CC2
OpenEye OEToolkits 1.7.6	CSC1CN2CCC1CC2

Name:

(3S)-3-(methylsulfanyl)-1-azabicyclo[2.2.2]octane

ZINC:

ZINC000098209178

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).