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- ChemComp-TKD: (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.... -

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Basic information

EntryDatabase: PDB chemical components / ID: TKD
NameName: (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

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Chemical information

Composition
Formula: C36H52O3 / Number of atoms: 91 / Formula weight: 532.796 / Formal charge: 0
Others

3vtd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TKD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VTD
History
Create componentJun 7, 2012
Initial releaseJun 12, 2013
External linksUniChem / ChemSpider / Nikkaji / 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 12.01OC6C(=C)\C(O)C/C(=C\C=C4/CCCC5(C)C(C(C)CC#CC(O)CC13CC2CC(C1)CC(C2)C3)CCC45)C6
CACTVS 3.370C[CH](CC#C[CH](O)CC12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6
OpenEye OEToolkits 1.7.6CC(CC#CC(CC12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C)C(C6)O)O)C

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SMILES CANONICAL

CACTVS 3.370C[C@H](CC#C[C@@H](O)CC12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6C[C@@H](O)C(=C)[C@H](O)C6
OpenEye OEToolkits 1.7.6C[C@H](CC#C[C@H](CC12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6C[C@H](C(=C)[C@@H](C6)O)O)C

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InChI

InChI 1.03InChI=1S/C36H52O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h9-10,23,26-28,30-34,37-39H,2,5-7,11-22H2,1,3H3/b29-10+/t23-,26-,27+,28-,30-,31-,32+,33-,34-,35-,36-/m1/s1

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InChIKey

InChI 1.03UFJLHOSCLNTAFF-OLECLGHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
OpenEye OEToolkits 1.7.6(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-7-(1-adamantyl)-6-oxidanyl-hept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-3vtd:
Crystal structure of rat vitamin D receptor bound to a partial agonist 26-adamantyl-23-yne-19-norvitammin D ADTK4

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