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- ChemComp-XE4: 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XE4
NameName: 1,3-cyclohexanediol, 4-methylene-5-[(2E)-[(1S,3as,7as)-octahydro-1-(5-hydroxy-5-methyl-1,3-hexadiynyl)-7A-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)
Synonyms: 21-NOR-CALCITRIOL-20(22),23-DIYNE

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Chemical information

Composition
Formula: C26H34O3 / Number of atoms: 63 / Formula weight: 394.546 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: XE4
History
Create componentJun 20, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / PubChem_TPharma / 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 10.04OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C#CC#CC(O)(C)C)CCC12)CC(O)C3
CACTVS 3.341CC(C)(O)C#CC#C[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 1.5.0CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C#CC#CC(C)(C)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1

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InChIKey

InChI 1.03CEEUUHVULXTFGS-BQXVGYHGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,3S,5Z)-5-{(2E)-2-[(1S,3aS,7aS)-1-(5-hydroxy-5-methylhexa-1,3-diyn-1-yl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (non-preferred name)
OpenEye OEToolkits 1.5.0(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-(5-hydroxy-5-methyl-hexa-1,3-diynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

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PDB entries

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PDB-2hbh:
Crystal structure of Vitamin D nuclear receptor ligand binding domain bound to a locked side-chain analog of calcitriol and SRC-1 peptide

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