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- ChemComp-TT2: (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)... -

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Basic information

EntryDatabase: PDB chemical components / ID: TT2
NameName: (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

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Chemical information

Composition
Formula: C35H52O3 / Number of atoms: 90 / Formula weight: 520.786 / Formal charge: 0
Others

2zmi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TT2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZMI
History
Create componentMay 13, 2008
Modify descriptorJun 4, 2011
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 10.04OC6/C(=C)C(O)CC(=C\C=C2\C1CCC(C1(C)CCC2)C(/C=C/CC(O)C35CC4CC(CC(C3)C4)C5)C)\C6
CACTVS 3.341C[CH](C=CC[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6
OpenEye OEToolkits 1.5.0CC(C=CCC(C12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C)C(C6)O)O)C

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SMILES CANONICAL

CACTVS 3.341C[C@@H](\C=C\C[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C)=C\C=C6\C[C@@H](O)C(=C)[C@H](O)C6
OpenEye OEToolkits 1.5.0C[C@@H](\C=C\C[C@H](C12CC3CC(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/C35H52O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h4,6,9-10,22,25-27,29-33,36-38H,2,5,7-8,11-21H2,1,3H3/b6-4+,28-10+/t22-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35-/m0/s1

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InChIKey

InChI 1.03MOSWJCBKXGNCIG-HBOJQGNGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
OpenEye OEToolkits 1.5.0(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,6R)-6-(1-adamantyl)-6-hydroxy-hex-3-en-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-2zmi:
Crystal Structure of Rat Vitamin D Receptor Bound to Adamantyl Vitamin D Analogs: Structural Basis for Vitamin D Receptor Antagonism and/or Partial Agonism

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