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- ChemComp-CA9: (1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: CA9
NameName: (1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol

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Chemical information

Composition
Formula: C27H42O3 / Number of atoms: 72 / Formula weight: 414.621 / Formal charge: 0
Others

3auq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CA9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AUQ
History
Create componentFeb 20, 2011
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 12.01OC3C=C(C#CC1=CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3C
CACTVS 3.370C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)C#CC3=C[CH](O)[CH](C)[CH](O)C3
OpenEye OEToolkits 1.7.0CC1C(CC(=CC1O)C#CC2=CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)O

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SMILES CANONICAL

CACTVS 3.370C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC[C@]12C)C#CC3=C[C@@H](O)[C@@H](C)[C@H](O)C3
OpenEye OEToolkits 1.7.0C[C@H]1[C@@H](CC(=C[C@H]1O)C#CC2=CCC[C@]3([C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)O

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InChI

InChI 1.03InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h9,16,18-19,22-25,28-30H,6-8,12-15,17H2,1-5H3/t18-,19-,22-,23-,24-,25-,27-/m1/s1

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InChIKey

InChI 1.03YCBJWNMIMDLOPD-ADFBMCJESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,3R,17beta)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-9,10-secoestra-4,8-dien-6-yne-1,3-diol
OpenEye OEToolkits 1.7.0(1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol

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PDB entries

Showing all 2 items

PDB-3auq:
Crystal structure of the human vitamin D receptor ligand binding domain complexed with Yne-diene type analog of active 14-epi-2alpha-methyl-19-norvitamin D3

PDB-3aur:
Crystal structure of the human vitamin D receptor ligand binding domain complexed with Yne-diene type analog of active 14-epi-2beta-methyl-19-norvitamin D3

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