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BioLiP Library

PDB CCD ID: PB6
Number of entries in BioLiP: 1
Chemical formula: C11 H18 N O6 P2
InChI: InChI=1S/C11H17NO6P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(19(13,14)15)20(16,17)18/h3-8,11H,2,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1/b5-3+
InChIKey: QYIWBGUVYSKCTG-HWKANZROSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC=Cc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
ACDLabs 11.02O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(/C=C/CC)c1
OpenEye OEToolkits 1.7.0CC/C=C/c1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.352CC/C=C/c1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
CACTVS 3.352CCC=Cc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
Name:3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium
ZINC: ZINC000058633288
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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