ODE

DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE

Created:	2007-07-11
Last modified:	2011-06-04

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1 entries where ODE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	4
Bond Count	58
Aromatic Bond Count	12

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Chemical Component Summary
Name	DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE
Systematic Name (OpenEye OEToolkits)	diethyl (1R,2S,3R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
Formula	C₂₄ H₂₄ O₇
Molecular Weight	424.443
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC)C4C(C(=O)OCC)C3OC4C(c1ccc(O)cc1)=C3c2ccc(O)cc2
SMILES	CACTVS	3.341	CCOC(=O)[CH]1[CH]2O[CH]([CH]1C(=O)OCC)C(=C2c3ccc(O)cc3)c4ccc(O)cc4
SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)C1C(C2C(=C(C1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OCC
Canonical SMILES	CACTVS	3.341	CCOC(=O)[C@@H]1[C@H]2O[C@@H]([C@@H]1C(=O)OCC)C(=C2c3ccc(O)cc3)c4ccc(O)cc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)[C@H]1[C@H]([C@H]2C(=C([C@@H]1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OCC
InChI	InChI	1.03	InChI=1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+
InChIKey	InChI	1.03	NHKDFDHHMHBFLG-COPRSSIGSA-N

Drug Info: DrugBank

DrugBank ID	DB08320
Name	DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE
Groups	experimental
Synonyms	DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Estrogen receptor alpha	MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPA...	unknown
Nuclear receptor coactivator 2	MSGMGENTSDPSRAETRKRKECPDQLGPSPKRNTEKRNREQENKYIEELA...	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