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- ChemComp-JC1: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydroxyethyl)h... -

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Basic information

EntryDatabase: PDB chemical components / ID: JC1
NameName: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

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Chemical information

Composition
Formula: C28H46O3 / Number of atoms: 77 / Formula weight: 430.663 / Formal charge: 0
Others

2zxn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JC1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZXN
History
Create componentJan 14, 2009
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 10.04OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)CCO)CCC12)CC(O)C3
CACTVS 3.341CCCC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 1.5.0CCCCC(CCO)C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C

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SMILES CANONICAL

CACTVS 3.341CCCC[C@@H](CCO)[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 1.5.0CCCC[C@@H](CCO)[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C

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InChI

InChI 1.03InChI=1S/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b22-10+,23-11-/t19-,21-,24+,25+,26-,27-,28+/m0/s1

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InChIKey

InChI 1.03MBUIFNPNESWHQQ-LZGZZAKVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1S,2S)-2-(2-hydroxyethyl)-1-methylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)
OpenEye OEToolkits 1.5.0(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-2zxn:
A New Class of Vitamin D Receptor Ligands that Induce Structural Rearrangement of the Ligand-binding Pocket

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