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- ChemComp-P1A: 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: P1A
NameName: 2,3,14,20,22-pentahydroxycholest-7-en-6-one
Synonyms: PONASTERONE A; 25-DEOXYECDYSTERONE; 25-DEOXY-20-HYDROXYECDYSONE,

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Chemical information

Composition
Formula: C27H44O6 / Number of atoms: 77 / Formula weight: 464.635 / Formal charge: 0
Others

1r1k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P1A / Model coordinates PDB-ID: 1R1K
History
Create componentSep 25, 2003
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / 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(C)C)CCC34O
CACTVS 3.341CC(C)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 1.5.0CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)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 1.5.0CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O

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InChI

InChI 1.03InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1

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InChIKey

InChI 1.03PJYYBCXMCWDUAZ-JJJZTNILSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2alpha,3alpha,5alpha,22R)-2,3,14,20,22-pentahydroxycholest-7-en-6-one
OpenEye OEToolkits 1.5.0(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-heptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-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 5 items

PDB-1r1k:
Crystal structure of the ligand-binding domains of the heterodimer EcR/USP bound to ponasterone A

PDB-1z5x:
hemipteran ecdysone receptor ligand-binding domain complexed with ponasterone A

PDB-2nxx:
Crystal Structure of the Ligand-Binding Domains of the T.castaneum (Coleoptera) Heterodimer EcrUSP Bound to Ponasterone A

PDB-4ozt:
crystal structure of the ligand binding domains of the Bovicola ovis ecdysone receptor EcR/USP heterodimer (PonA crystal)

PDB-4umm:
The Cryo-EM structure of the palindromic DNA-bound USP-EcR nuclear receptor reveals an asymmetric organization with allosteric domain positioning

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