3QZ

(9beta)-17-hydroxypregn-4-ene-3,20-dione

Created:	2011-03-11
Last modified:	2011-06-04

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5 entries where 3QZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	6
Bond Count	57
Aromatic Bond Count	0

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Chemical Component Summary
Name	(9beta)-17-hydroxypregn-4-ene-3,20-dione
Systematic Name (OpenEye OEToolkits)	(8R,9S,10R,13S,14S,17R)-17-ethanoyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Formula	C₂₁ H₃₀ O₃
Molecular Weight	330.461
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C=C4C(CC1)(C2C(C3C(C)(CC2)C(O)(C(=O)C)CC3)CC4)C
SMILES	CACTVS	3.370	CC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILES	OpenEye OEToolkits	1.7.0	CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O
Canonical SMILES	CACTVS	3.370	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
InChI	InChI	1.03	InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKey	InChI	1.03	DBPWSSGDRRHUNT-CEGNMAFCSA-N

Drug Info: DrugBank

DrugBank ID	DB14570
Name	Hydroxyprogesterone
Groups	experimental
Synonyms	Hidroxiprogesterona 17α-hydroxyprogesterone Hydroxyprogesterone 17-Hydroxypregn-4-en-3,20-dione Pregn-4-ene-3,20-dione-17-ol Hydroxyprogesteronum delta(4)-Pregnene-17alpha-ol-3,20-dione 17-hydroxyprogesterone 17alpha-hydroxyprogesterone
Categories	Adrenal Cortex Hormones Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates Fused-Ring Compounds Genito Urinary System and Sex Hormones Gonadal Hormones Gonadal Steroid Hormones Hormones Hormones, Hormone Substitutes, and Hormone Antagonists Hydroxyprogesterones Pregnanes Pregnen (4) Derivatives Pregnenediones Pregnenes Progesterone and Derivatives Progesterone Congeners Progestins Sex Hormones and Modulators of the Genital System Steroids
ATC-Code	G03FA02 G03DA03
CAS number	68-96-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate

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