BioLiP

PDB

BioLiP

PDB CCD ID:

A1BVW

Number of entries in BioLiP:

Chemical formula:

C8 H16 N2 O3 S

InChI:

InChI=1S/C8H16N2O3S/c1-9(2)8(11)10(3)7-4-5-14(12,13)6-7/h7H,4-6H2,1-3H3/t7-/m0/s1

InChIKey:

YBDUCJOFQJTISO-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)N(C)[CH]1CC[S](=O)(=O)C1
ACDLabs 14.52	CN(C1CCS(=O)(=O)C1)C(=O)N(C)C
OpenEye OEToolkits 3.1.0.0	CN(C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
OpenEye OEToolkits 3.1.0.0	CN(C)C(=O)N(C)C1CCS(=O)(=O)C1
CACTVS 3.385	CN(C)C(=O)N(C)[C@H]1CC[S](=O)(=O)C1

Name:

N-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N,N',N'-trimethylurea

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).