HZ3

dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

Created:	2007-08-15
Last modified:	2011-06-04

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1 entries where HZ3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	2
Bond Count	50
Aromatic Bond Count	12

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Chemical Component Summary
Name	dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
Systematic Name (OpenEye OEToolkits)	dimethyl (1R,4S)-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-5,6-dicarboxylate
Formula	C₂₂ H₁₈ O₇
Molecular Weight	394.374
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC)C4=C(C(=O)OC)C2OC4C(=C2c1ccc(O)cc1)c3ccc(O)cc3
SMILES	CACTVS	3.341	COC(=O)C1=C([CH]2O[CH]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O)OC
SMILES	OpenEye OEToolkits	1.5.0	COC(=O)C1=C(C2C(=C(C1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OC
Canonical SMILES	CACTVS	3.341	COC(=O)C1=C([C@H]2O[C@@H]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O)OC
Canonical SMILES	OpenEye OEToolkits	1.5.0	COC(=O)C1=C([C@@H]2C(=C([C@H]1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OC
InChI	InChI	1.03	InChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+
InChIKey	InChI	1.03	CRLQCBACIMUGDZ-BGYRXZFFSA-N

Drug Info: DrugBank

DrugBank ID	DB07932
Name	dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
Groups	experimental
Synonyms	dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-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