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

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Basic information

EntryDatabase: PDB chemical components / ID: 3QZ
NameName: (9beta)-17-hydroxypregn-4-ene-3,20-dione

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Chemical information

Composition
Formula: C21H30O3 / Number of atoms: 54 / Formula weight: 330.461 / Formal charge: 0
Others

3qz1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3QZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QZ1
History
Create componentMar 11, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C1C=C4C(CC1)(C2C(C3C(C)(CC2)C(O)(C(=O)C)CC3)CC4)C
CACTVS 3.370CC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.7.0CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.7.0CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03DBPWSSGDRRHUNT-CEGNMAFCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(9beta)-17-hydroxypregn-4-ene-3,20-dione
OpenEye OEToolkits 1.7.0(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

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PDB entries

Showing all 5 items

PDB-3qz1:
Crystal Structure of Bovine Steroid of 21-hydroxylase (P450c21)

PDB-4nky:
Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate 17alpha-hydroxyprogesterone

PDB-5ier:
Structure of a computationally designed 17-OHP binder

PDB-5if6:
Structure of a computationally designed 17-OHP binder

PDB-5vbu:
Crystal Structure of Human Cytochrome P450 21A2 Hydroxyprogesterone Complex

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