SEQ2FUN

BioLiP

PDB CCD ID: 476
Number of entries in BioLiP: 8
Chemical formula: C11 H20 N O6 P2
InChI: InChI=1S/C11H19NO6P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(19(13,14)15)20(16,17)18/h4,6-8,11H,2-3,5,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1
InChIKey: QVWIHYAQHVVJSB-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.6CCCCc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
ACDLabs 12.01O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(c1)CCCC
Name:3-butyl-1-(2,2-diphosphonoethyl)pyridinium
ZINC: ZINC000035049963
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).