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- ChemComp-TUA: prednisolone -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TUA
NameName: prednisolone
Synonyms: (11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione
Commenthormone*YM

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Chemical information

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

6w9k

Type: non-polymer / PDB classification: HETAIN / Three letter code: TUA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W9K
History
Create componentMar 31, 2020
Modify nameApr 9, 2020
Modify synonymsApr 9, 2020
Initial releaseNov 4, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / 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

ACDLabs 12.01C2=CC(=O)C=C3CCC1C4C(CC(C1C23C)O)(C(CC4)(O)C(CO)=O)C
CACTVS 3.385C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(=O)CO
OpenEye OEToolkits 2.0.7CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
OpenEye OEToolkits 2.0.7C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O

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InChI

InChI 1.03InChI=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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

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InChIKey

InChI 1.03OIGNJSKKLXVSLS-VWUMJDOOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione
OpenEye OEToolkits 2.0.7(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-one

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PDB entries

Showing all 2 items

PDB-6w9k:
Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain in complex with Prednisolone and PGC1a coregulator fragment

PDB-8cc1:
Crystal Structure of Anti-cortisol Fab in Complex with Prednisolone

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