BioLiP

PDB

BioLiP

PDB CCD ID:

SW9

Number of entries in BioLiP:

Chemical formula:

C10 H17 N O2 S

InChI:

InChI=1S/C10H17NO2S/c1-3-4-7-11(2)10-5-8-14(12,13)9-6-10/h3,7,10H,5-6,8-9H2,1-2H3

InChIKey:

IVNADMIGBJJJFW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC=C=CN(C)C1CCS(=O)(=O)CC1
CACTVS 3.385	C[CH]=[C]=[CH]N(C)C1CC[S](=O)(=O)CC1
CACTVS 3.385	C[CH]=[C@]=[CH]N(C)C1CC[S](=O)(=O)CC1
ACDLabs 12.01	O=S1(=O)CCC(CC1)N(C)\C=C=C\C

Name:

4-{[(1M)-buta-1,2-dien-1-yl](methyl)amino}-1lambda~6~-thiane-1,1-dione

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).