SEQ2FUN

BioLiP

PDB CCD ID: P2H
Number of entries in BioLiP: 3
Chemical formula: C13 H16 N O7 P2
InChI: InChI=1S/C13H15NO7P2/c15-13(22(16,17)18,23(19,20)21)10-14-8-4-7-12(9-14)11-5-2-1-3-6-11/h1-9,15H,10H2,(H3-,16,17,18,19,20,21)/p+1
InChIKey: ZYEONEYSNIUGRA-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 11.02O=P(O)(O)C(O)(P(=O)(O)O)C[n+]2cccc(c1ccccc1)c2
CACTVS 3.352OC(C[n+]1cccc(c1)c2ccccc2)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2ccc[n+](c2)CC(O)(P(=O)(O)O)P(=O)(O)O
Name:1-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium
ChEMBL: CHEMBL196726
ZINC: ZINC000013643025
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).