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- ChemComp-UQC: Cortisone -

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Basic information

EntryDatabase: PDB chemical components / ID: UQC
NameName: Cortisone
Synonyms: (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione; 17alpha,21-Dihydroxypregn-4-ene-3,11,20-trione

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Chemical information

Composition
Formula: C21H28O5 / Number of atoms: 54 / Formula weight: 360.444 / Formal charge: 0
Others

8cc0

Type: non-polymer / PDB classification: HETAIN / Three letter code: UQC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CC0
History
Create componentFeb 8, 2023
Initial releaseMay 10, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / SwissLipids / 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]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)CC(=O)[CH]23
OpenEye OEToolkits 2.0.7CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23
OpenEye OEToolkits 2.0.7C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C

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InChI

InChI 1.06InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

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InChIKey

InChI 1.06MFYSYFVPBJMHGN-ZPOLXVRWSA-N

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PDB entries

Showing all 1 items

PDB-8cc0:
Crystal Structure of Anti-cortisol Fab in Complex with Cortisone

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