BioLiP

PDB

BioLiP

PDB CCD ID:

AYJ

Number of entries in BioLiP:

Chemical formula:

C9 H18 N2 O3 S

InChI:

InChI=1S/C9H18N2O3S/c1-15(13,14)11(7-9(10)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,10,12)

InChIKey:

QDBVGTMWMXUNPQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)N(CC(N)=O)C1CCCCC1
OpenEye OEToolkits 2.0.6	CS(=O)(=O)N(CC(=O)N)C1CCCCC1

Name:

2-[cyclohexyl(methylsulfonyl)amino]ethanamide

ZINC:

ZINC000000574499

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).