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BioLiP

PDB CCD ID: B71
Number of entries in BioLiP: 4
Chemical formula: C17 H32 N O7 P2
InChI: InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-13-25-16-11-10-12-18(14-16)15-17(26(19,20)21)27(22,23)24/h10-12,14,17H,2-9,13,15H2,1H3,(H3-,19,20,21,22,23,24)/p+1
InChIKey: QYJHUOZDBUEKQC-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCCCCCCCC)c1
OpenEye OEToolkits 1.5.0CCCCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341CCCCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
Name:3-(DECYLOXY)-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM;
2-(3-DECYLOXY-PYRIDINUM-1-YL)-1,1-BISPHOSPHONIC ACID
ZINC: ZINC000049881425
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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