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BioLiP

PDB CCD ID: C6J
Number of entries in BioLiP: 6
Chemical formula: C8 H14 N O6 P2
InChI: InChI=1S/C8H13NO6P2/c1-9-5-3-2-4-7(9)6-8(16(10,11)12)17(13,14)15/h2-5,8H,6H2,1H3,(H3-,10,11,12,13,14,15)/p+1
InChIKey: DNSXFQJOCNECTD-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 2.0.7C[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O
ACDLabs 12.01O=P(O)(O)C(Cc1cccc[n+]1C)P(=O)(O)O
Name:2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium
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)(download the PDF file).
  • 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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