BIE

(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE

Created: 2006-04-26
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count28
Chiral Atom Count0
Bond Count29
Aromatic Bond Count12
2D diagram of BIE

Chemical Component Summary

Name(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE
SynonymsBIA 3-335
Systematic Name (OpenEye OEToolkits)(3,4-dihydroxy-2-nitro-phenyl)-phenyl-methanone
FormulaC13 H9 N O5
Molecular Weight259.214
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04[O-][N+](=O)c2c(C(=O)c1ccccc1)ccc(O)c2O
SMILESCACTVS3.341Oc1ccc(C(=O)c2ccccc2)c(c1O)[N+]([O-])=O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)C(=O)c2ccc(c(c2[N+](=O)[O-])O)O
Canonical SMILESCACTVS3.341 Oc1ccc(C(=O)c2ccccc2)c(c1O)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)C(=O)c2ccc(c(c2[N+](=O)[O-])O)O
InChIInChI1.03 InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
InChIKeyInChI1.03 ICLKAUQIPVFHOI-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB07462 
Name(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE
Groups experimental
Synonyms(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE

Drug Targets

NameTarget SequencePharmacological ActionActions
Catechol O-methyltransferaseMPEAPPLLLAAVLLGLVLLVVLLLLLRHWGWGLCLIGWNEFILQPIHNLL...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 6914595