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BioLiP

PDB CCD ID: A1ADI
Number of entries in BioLiP: 3
Chemical formula: C9 H20 N2 O6 S2
InChI: InChI=1S/C9H20N2O6S2/c12-18(13,14)8-6-10-2-1-3-11(5-4-10)7-9-19(15,16)17/h1-9H2,(H,12,13,14)(H,15,16,17)
InChIKey: QZTMPPUJIVQNKS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)CCN1CCCN(CC1)CC[S](O)(=O)=O
OpenEye OEToolkits 2.0.7C1CN(CCN(C1)CCS(=O)(=O)O)CCS(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1
Name:2,2'-(1,4-diazepane-1,4-diyl)di(ethane-1-sulfonic acid)
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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