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BioLiP

PDB CCD ID: H86
Number of entries in BioLiP: 2
Chemical formula: C23 H34 F2 N O7 P2
InChI: InChI=1S/C23H33F2NO7P2/c1-2-3-4-5-6-7-8-9-10-33-22-13-19(18-11-20(24)14-21(25)12-18)15-26(16-22)17-23(34(27,28)29)35(30,31)32/h11-16,23H,2-10,17H2,1H3,(H3-,27,28,29,30,31,32)/p+1
InChIKey: JONDYIHZOFRLBH-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCOc1cc(c[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1)c2cc(F)cc(F)c2
ACDLabs 10.04O=P(O)(O)C(P(=O)(O)O)C[n+]1cc(cc(OCCCCCCCCCC)c1)c2cc(F)cc(F)c2
OpenEye OEToolkits 1.5.0CCCCCCCCCCOc1cc(c[n+](c1)CC(P(=O)(O)O)P(=O)(O)O)c2cc(cc(c2)F)F
Name:3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium
ZINC: ZINC000016052648
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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