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BioLiP

PDB CCD ID: QAF
Number of entries in BioLiP: 2
Chemical formula: C13 H16 N O6 P2
InChI: InChI=1S/C13H19NO6P2/c1-2-3-4-5-7-12-8-6-9-14(10-12)11-13(21(15,16)17)22(18,19)20/h6,8-10,13H,2-4,11H2,1H3,(H3-,15,16,17,18,19,20)/p-3
InChIKey: SRPWAHINDKLPAE-UHFFFAOYSA-K
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1
OpenEye OEToolkits 1.7.6CCCCC#Cc1ccc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]
ACDLabs 12.01[O-]P([O-])(=O)C(P([O-])([O-])=O)C[n+]1cccc(C#CCCCC)c1
Name:{2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate)
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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