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- ChemComp-TX5: (1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6-METHYLHEP... -

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Basic information

EntryDatabase: PDB chemical components / ID: TX5
NameName: (1R,3R)-5-((Z)-2-((1R,7as)-hexahydro-1-((S)-6-hydroxy-6-methylhept-4-yn-2-yl)-7A-methyl-1H-inden-4(7ah)-ylidene)ethylidene)cyclohexane-1,3-diol
Synonyms: 19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3; TX522

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Chemical information

Composition
Formula: C26H40O3 / Number of atoms: 69 / Formula weight: 400.594 / Formal charge: 0
Others

1txi

Type: non-polymer / PDB classification: HETAIN / Three letter code: TX5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1TXI
History
Create componentJul 12, 2004
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](CC#CC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3
OpenEye OEToolkits 2.0.7CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2C(/CCC[C@]12C)=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3
OpenEye OEToolkits 2.0.7C[C@H](CC#CC(C)(C)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C

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InChI

InChI 1.03InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24?,26-/m1/s1

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InChIKey

InChI 1.03HHGRMHMXKPQNGF-XHJOVPLKSA-N

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PDB entries

Showing all 1 items

PDB-1txi:
Crystal structure of the vdr ligand binding domain complexed to TX522

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