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BioLiP

PDB CCD ID: NI9
Number of entries in BioLiP: 11
Chemical formula: C7 H11 F N O7 P2
InChI: InChI=1S/C7H10FNO7P2/c8-6-2-1-3-9(4-6)5-7(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H3-,11,12,13,14,15,16)/p+1
InChIKey: LSEAIOLITUIQJU-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O)F
CACTVS 3.341OC(C[n+]1cccc(F)c1)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04Fc1ccc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O
Name:3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM
ZINC: ZINC000013643058
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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