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BioLiP

PDB CCD ID: 722
Number of entries in BioLiP: 3
Chemical formula: C14 H26 N O7 P2
InChI: InChI=1S/C14H25NO7P2/c1-2-3-4-5-6-10-22-13-8-7-9-15(11-13)12-14(23(16,17)18)24(19,20)21/h7-9,11,14H,2-6,10,12H2,1H3,(H3-,16,17,18,19,20,21)/p+1
InChIKey: MGVNBEXLLNDMNR-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCCCCC)c1
CACTVS 3.341CCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 1.5.0CCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
Name:1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium
ZINC: ZINC000058650362
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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