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- ChemComp-A8Z: Tetrahydrodeoxycorticosterone -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: A8Z
NameName: Tetrahydrodeoxycorticosterone
Commenthormone*YM

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Chemical information

Composition
Formula: C21H34O3 / Number of atoms: 58 / Formula weight: 334.493 / Formal charge: 0
Others

5osb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A8Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OSB
History
Create componentAug 17, 2017
Other modificationSep 6, 2017
Initial releaseOct 11, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]4CC[CH](C(=O)CO)[C]4(C)CC[CH]23
OpenEye OEToolkits 2.0.6CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)CC[C@H]23
OpenEye OEToolkits 2.0.6C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O

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InChI

InChI 1.03InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1

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InChIKey

InChI 1.03CYKYBWRSLLXBOW-GDYGHMJCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxidanyl-ethanone

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PDB entries

Showing all 4 items

PDB-5osb:
GLIC-GABAAR alpha1 chimera crystallized in complex with THDOC at pH4.5

PDB-9g55:
CryoEM structure of human rho1 GABAA receptor in complex with neurosteroid THDOC

PDB-9g57:
CryoEM structure of human rho1 GABAA receptor in complex with GABA and neurosteroid THDOC

PDB-9g62:
CryoEM structure of human rho1 GABAA receptor in complex with muscimol and neurosteroid THDOC in the desensitized state

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