B76

[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)

Created: 2007-01-31
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count52
Aromatic Bond Count20
2D diagram of B76

Chemical Component Summary

Name[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
Systematic Name (OpenEye OEToolkits)[1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphono-ethyl]phosphonic acid
FormulaC20 H20 O8 P2
Molecular Weight450.316
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)C(O)(COc1cc(ccc1)c3cccc(c2ccccc2)c3)P(=O)(O)O
SMILESCACTVS3.341OC(COc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)c2cccc(c2)c3cccc(c3)OCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILESCACTVS3.341 OC(COc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)c2cccc(c2)c3cccc(c3)OCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI1.03 InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
InChIKeyInChI1.03 NWIARQRYIRVYCM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB07426 
Name[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
Groups experimental
Synonyms[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)

Drug Targets

NameTarget SequencePharmacological ActionActions
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSV...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL260880
PubChem 16122556
ChEMBL CHEMBL260880