BioLiP

PDB

BioLiP

PDB CCD ID:

A1BF0

Number of entries in BioLiP:

Chemical formula:

C9 H18 N2 O3 S

InChI:

InChI=1S/C9H18N2O3S/c1-3-9(12)11-6-4-5-8(7-11)10-15(2,13)14/h8,10H,3-7H2,1-2H3

InChIKey:

KKRXYIAKNUZOPG-UHFFFAOYSA-N

SMILES:

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

Name:

N-[(3S)-1-propanoylpiperidin-3-yl]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).