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BioLiP

PDB CCD ID: 721
Number of entries in BioLiP: 2
Chemical formula: C11 H20 N O7 P2
InChI: InChI=1S/C11H19NO7P2/c1-2-3-7-19-10-5-4-6-12(8-10)9-11(20(13,14)15)21(16,17)18/h4-6,8,11H,2-3,7,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1
InChIKey: NGZGWCCNSBOMDA-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCC)c1
OpenEye OEToolkits 1.5.0CCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341CCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
Name:3-butoxy-1-(2,2-diphosphonoethyl)pyridinium
ZINC: ZINC000058631251
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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