244

[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE

Created:	2004-08-18
Last modified:	2011-06-04

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2 entries where 244 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	17

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Chemical Component Summary
Name	[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE
Systematic Name (OpenEye OEToolkits)	2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]ethanenitrile
Formula	C₁₆ H₁₁ N O₃
Molecular Weight	265.263
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#CCc3cc(O)cc1c3oc(c1)c2ccc(O)cc2
SMILES	CACTVS	3.341	Oc1ccc(cc1)c2oc3c(CC#N)cc(O)cc3c2
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2cc3cc(cc(c3o2)CC#N)O)O
Canonical SMILES	CACTVS	3.341	Oc1ccc(cc1)c2oc3c(CC#N)cc(O)cc3c2
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2cc3cc(cc(c3o2)CC#N)O)O
InChI	InChI	1.03	InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2
InChIKey	InChI	1.03	ZKJVCUXZMYKTLT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB06927
Name	[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE
Groups	experimental
Synonyms	[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE

Drug Targets

Name	Target Sequence	Pharmacological Action
Estrogen receptor beta	MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYS...	unknown
Nuclear receptor coactivator 1	MSGLGDSSSDPANPDSHKRKGSPCDTLASSTEKRRREQENKYLEELAELL...	unknown
Estrogen receptor alpha	MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPA...	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