BioLiP

PDB

BioLiP

PDB CCD ID:

A1BFF

Number of entries in BioLiP:

Chemical formula:

C9 H18 N2 O3 S

InChI:

InChI=1S/C9H18N2O3S/c1-8(12)11-5-3-4-9(7-11)6-10-15(2,13)14/h9-10H,3-7H2,1-2H3

InChIKey:

CCRQXLDMMWNHIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(=O)N1CCCC(C1)CNS(=O)(=O)C
OpenEye OEToolkits 3.1.0.0	CC(=O)N1CCC[C@@H](C1)CNS(=O)(=O)C
CACTVS 3.385	CC(=O)N1CCC[CH](CN[S](C)(=O)=O)C1
CACTVS 3.385	CC(=O)N1CCC[C@H](CN[S](C)(=O)=O)C1
ACDLabs 14.52	O=C(C)N1CCCC(CNS(C)(=O)=O)C1

Name:

N-{[(3S)-1-acetylpiperidin-3-yl]methyl}methanesulfonamide

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).