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- ChemComp-20E: (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 20E
NameName: (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one
Synonyms: 2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-en-6- one
Commenthormone*YM

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Chemical information

Composition
Formula: C27H44O7 / Number of atoms: 78 / Formula weight: 480.634 / Formal charge: 0
Others

2r40

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 20E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R40
History
Create componentSep 14, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 10.04O=C1C=C3C(C2(CC(O)C(O)CC12)C)CCC4(C)C(C(O)(C)C(O)CCC(O)(C)C)CCC34O
CACTVS 3.341CC(C)(O)CC[CH](O)[C](C)(O)[CH]1CC[C]2(O)C3=CC(=O)[CH]4C[CH](O)[CH](O)C[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.5.0CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O

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InChI

InChI 1.03InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1

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InChIKey

InChI 1.03NKDFYOWSKOHCCO-YPVLXUMRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2alpha,3alpha,5alpha,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one
OpenEye OEToolkits 1.5.0(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-heptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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PDB entries

Showing all 1 items

PDB-2r40:
Crystal structure of 20E bound EcR/USP

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