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- ChemComp-AS4: ALDOSTERONE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: AS4
NameName: aldosterone
Synonyms: (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL
Commenthormone*YM

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Chemical information

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

2aa2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AS4 / Model coordinates PDB-ID: 2AA2
History
Create componentJul 14, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / 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

ACDLabs 10.04O=C(CO)C3C2(C=O)CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C
CACTVS 3.341C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[CH](C(=O)CO)[C]4(C[CH](O)[CH]23)C=O
OpenEye OEToolkits 1.5.0CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O

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SMILES CANONICAL

CACTVS 3.341C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O
OpenEye OEToolkits 1.5.0C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O

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InChI

InChI 1.03InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

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InChIKey

InChI 1.03PQSUYGKTWSAVDQ-ZVIOFETBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(11alpha,14beta,17alpha)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al
OpenEye OEToolkits 1.5.0(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyethanoyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

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PDB entries

Showing all 3 items

PDB-2aa2:
Mineralocorticoid Receptor with Bound Aldosterone

PDB-2q1h:
Ancestral Corticoid Receptor in Complex with Aldosterone

PDB-6hgj:
Crystal structure of Alpha1-antichymotrypsin variant NewBG-III: a new binding globulin in complex with aldosterone

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