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BioLiP

PDB CCD ID: O59
Number of entries in BioLiP: 1
Chemical formula: C8 H20 N2 O6 S2
InChI: InChI=1S/C8H20N2O6S2/c9-17(11,12)15-7-5-3-1-2-4-6-8-16-18(10,13)14/h1-8H2,(H2,9,11,12)(H2,10,13,14)
InChIKey: IPTXSYCLIWBHBX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02O=S(=O)(OCCCCCCCCOS(=O)(=O)N)N
OpenEye OEToolkits 1.7.0C(CCCCOS(=O)(=O)N)CCCOS(=O)(=O)N
CACTVS 3.352N[S](=O)(=O)OCCCCCCCCO[S](N)(=O)=O
Name:octane-1,8-diyl disulfamate;
1,8-Octanediol disulfamate
ChEMBL: CHEMBL182455
ZINC: ZINC000028358893
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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