BioLiP

PDB

BioLiP

PDB CCD ID:

VNO

Number of entries in BioLiP:

Chemical formula:

C8 H18 N2 O3 S

InChI:

InChI=1S/C8H18N2O3S/c1-5-14(12,13)7-6-10(4)8(11)9(2)3/h5-7H2,1-4H3

InChIKey:

UOXRWMXCKRZTCY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)CCN(C)C(=O)N(C)C
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)CCN(C)C(=O)N(C)C

Name:

1-(2-ethylsulfonylethyl)-1,3,3-trimethyl-urea

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).