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BioLiP

PDB CCD ID: SW9
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC=C=CN(C)C1CCS(=O)(=O)CC1
CACTVS 3.385C[CH]=[C]=[CH]N(C)C1CC[S](=O)(=O)CC1
CACTVS 3.385C[CH]=[C@]=[CH]N(C)C1CC[S](=O)(=O)CC1
ACDLabs 12.01O=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, Peter L 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).

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