B70

tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate

Created: 2007-11-15
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count1
Bond Count44
Aromatic Bond Count13
2D diagram of B70
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Chemical Component Summary

Nametripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate
Systematic Name (OpenEye OEToolkits)n/a
FormulaC16 H16 K3 O6 P S
Molecular Weight484.628
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04[K]OP(=O)(O[K])C(CCCc1ccc(cc1)c2ccccc2)S(=O)(=O)O[K]
SMILESCACTVS3.341[K]O[P](=O)(O[K])[CH](CCCc1ccc(cc1)c2ccccc2)[S](=O)(=O)O[K]
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O[K])O[K])S(=O)(=O)O[K]
Canonical SMILESCACTVS3.341 [K]O[P](=O)(O[K])[C@@H](CCCc1ccc(cc1)c2ccccc2)[S](=O)(=O)O[K]
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)c2ccc(cc2)CCC[C@H](P(=O)(O[K])O[K])S(=O)(=O)O[K]
InChIInChI1.03 InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3/t16-;;;/m1.../s1
InChIKeyInChI1.03 LBNUOQAEVSXSSE-UFRNLTNDSA-K

Drug Info: DrugBank

DrugBank IDDB07424 
NameTripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate
Groups experimental
SynonymsTripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate

Drug Targets

NameTarget SequencePharmacological ActionActions
Dehydrosqualene synthaseMTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDS...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
PubChem 46937072, 53320410