SEQ2FUN

BioLiP

PDB CCD ID: UNR
Number of entries in BioLiP: 1
Chemical formula: C8 H14 N O7 P2
InChI: InChI=1S/C8H13NO7P2/c1-9-4-2-3-7(6-9)5-8(10,17(11,12)13)18(14,15)16/h2-4,6,10H,5H2,1H3,(H3-,11,12,13,14,15,16)/p+1
InChIKey: BBNRLGQPSIXFHZ-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)C(O)(P(=O)(O)O)Cc1ccc[n+](c1)C
OpenEye OEToolkits 1.7.2C[n+]1cccc(c1)CC(O)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.370C[n+]1cccc(CC(O)([P](O)(O)=O)[P](O)(O)=O)c1
Name:3-(2-hydroxy-2,2-diphosphonoethyl)-1-methylpyridinium
ChEMBL: CHEMBL99553
ZINC: ZINC000001887267
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).