ENM

(5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE

Created:	2007-05-02
Last modified:	2011-06-04

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1 entries where ENM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	7
Bond Count	72
Aromatic Bond Count	6

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Chemical Component Summary
Name	(5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE
Systematic Name (OpenEye OEToolkits)	(5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Formula	C₂₇ H₃₆ F₂ O₃
Molecular Weight	446.57
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cc(cc(F)c1)COCCC35C(C2CCC4C(C2CC3)(C)CCC(=O)C4)CCC5O
SMILES	CACTVS	3.341	C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4(CCOCc5cc(F)cc(F)c5)[CH](O)CC[CH]34
SMILES	OpenEye OEToolkits	1.5.0	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)CCOCc5cc(cc(c5)F)F
Canonical SMILES	CACTVS	3.341	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(CCOCc5cc(F)cc(F)c5)[C@@H](O)CC[C@@H]34
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)CCOCc5cc(cc(c5)F)F
InChI	InChI	1.03	InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1
InChIKey	InChI	1.03	AJODXHGZHBERGJ-JLYQOUBASA-N

Drug Info: DrugBank

DrugBank ID	DB07717
Name	(5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE
Groups	experimental
Synonyms	(5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Androgen receptor	MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPP...	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