SEQ2FUN

BioLiP

PDB CCD ID: 364
Number of entries in BioLiP: 2
Chemical formula: C19 H20 N O7 P2
InChI: InChI=1S/C19H19NO7P2/c21-19(28(22,23)24,29(25,26)27)14-20-11-5-10-18(13-20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H3-,22,23,24,25,26,27)/p+1
InChIKey: SFGYQDTXSJEVCC-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C(O)(P(=O)(O)O)C[n+]3cccc(c2cc(c1ccccc1)ccc2)c3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2)c3ccc[n+](c3)CC(O)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341OC(C[n+]1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
Name:3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM;
3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-BIS-PHOSPHONO-ETHYL)-PYRIDINIUM
ChEMBL: CHEMBL200335
ZINC: ZINC000013643037
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).