HYC

O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-NONANOYL]ADENOSINE

Created:	2001-03-07
Last modified:	2020-06-05

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1 entries where HYC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	100
Chiral Atom Count	10
Bond Count	106
Aromatic Bond Count	16

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Chemical Component Summary
Name	O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-NONANOYL]ADENOSINE
Synonyms	EM-1745
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate
Formula	C₃₇ H₅₁ N₅ O₇
Molecular Weight	677.83
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCCCCCCC6CC5C7CCc4cc(O)ccc4C7CCC5(C)C6O
SMILES	CACTVS	3.341	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](CCCCCCCCC(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	CC12CCC3c4ccc(cc4CCC3C1CC(C2O)CCCCCCCCC(=O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O
Canonical SMILES	CACTVS	3.341	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)CCCCCCCCC(=O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O
InChI	InChI	1.03	InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/m0/s1
InChIKey	InChI	1.03	CKSDYJASHNGOOS-KTXOUVACSA-N

Drug Info: DrugBank

DrugBank ID	DB02323
Name	EM-1745
Groups	experimental
Synonyms	EM-1745
Categories	17-Hydroxysteroid Dehydrogenases, antagonists & inhibitors Estradiol Congeners Estranes Estrenes Fused-Ring Compounds Gonadal Hormones Gonadal Steroid Hormones Hormones Hormones, Hormone Substitutes, and Hormone Antagonists Steroids

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Estradiol 17-beta-dehydrogenase 1	MARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAA...	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