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- ChemComp-TEJ: (1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TEJ
NameName: (1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one
Synonyms: (23S)-25-dehydro-1alpha-hydroxyvitamin D3-26,23-lactone

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Chemical information

Composition
Formula: C27H38O4 / Number of atoms: 69 / Formula weight: 426.588 / Formal charge: 0
Others

3a2h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TEJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A2H
History
Create componentMay 21, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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=C/4OC(CC(C3C2(C)C(\C(=C\C=C1/C(=C)C(O)CC(O)C1)CCC2)CC3)C)CC\4=C
CACTVS 3.341C[CH](C[CH]1CC(=C)C(=O)O1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
OpenEye OEToolkits 1.5.0CC(CC1CC(=C)C(=O)O1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C

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SMILES CANONICAL

CACTVS 3.341C[C@@H](C[C@H]1CC(=C)C(=O)O1)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C
OpenEye OEToolkits 1.5.0C[C@@H](C[C@H]1CC(=C)C(=O)O1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C

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InChI

InChI 1.03InChI=1S/C27H38O4/c1-16(12-22-13-17(2)26(30)31-22)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-14-21(28)15-25(29)18(20)3/h7-8,16,21-25,28-29H,2-3,5-6,9-15H2,1,4H3/b19-7+,20-8-/t16-,21+,22-,23+,24-,25-,27+/m0/s1

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InChIKey

InChI 1.03SAODSJHDCZTVAT-HPNZEMCUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one
OpenEye OEToolkits 1.5.0(5S)-5-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-oxolan-2-one

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PDB entries

Showing all 3 items

PDB-3a2h:
Crystal structure of the rat vitamin D receptor ligand binding domain complexed with TEI-9647 and a synthetic peptide containing the NR2 box of DRIP 205

PDB-3a2i:
Crystal structure of the human vitamin D receptor (H305F) ligand binding domain complexed with TEI-9647

PDB-3a2j:
Crystal structure of the human vitamin D receptor (H305F/H397F) ligand binding domain complexed with TEI-9647

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