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

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Basic information

EntryDatabase: PDB chemical components / ID: EIM
NameName: (1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-3-methoxy-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: C28H46O4 / Number of atoms: 78 / Formula weight: 446.662 / Formal charge: 0
Others

3ax8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EIM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AX8
History
Create componentApr 7, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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(=C\C=C1/CCCC2(C(CC(OC)C12)C(C)CCCC(O)(C)C)C)CC(O)C3
CACTVS 3.370CO[CH]1C[CH]([CH](C)CCCC(C)(C)O)[C]2(C)CCCC(=CC=C3C[CH](O)C[CH](O)C3=C)[CH]12
OpenEye OEToolkits 1.7.0CC(CCCC(C)(C)O)C1CC(C2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OC

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SMILES CANONICAL

CACTVS 3.370CO[C@H]1C[C@H]([C@H](C)CCCC(C)(C)O)[C@@]2(C)CCC\C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)[C@H]12
OpenEye OEToolkits 1.7.0C[C@H](CCCC(C)(C)O)[C@H]1C[C@@H]([C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OC

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InChI

InChI 1.03InChI=1S/C28H46O4/c1-18(9-7-13-27(3,4)31)23-17-25(32-6)26-20(10-8-14-28(23,26)5)11-12-21-15-22(29)16-24(30)19(21)2/h11-12,18,22-26,29-31H,2,7-10,13-17H2,1,3-6H3/b20-11+,21-12-/t18-,22-,23-,24+,25+,26-,28-/m1/s1

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InChIKey

InChI 1.03MKYCMLKYANTZFR-GSVKQXOCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,3R,5Z,7E,14beta,15alpha,17alpha)-15-methoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol
OpenEye OEToolkits 1.7.0(1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-3-methoxy-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-3ax8:
Crystal structure of the human vitamin D receptor ligand binding domain complexed with 15alpha-methoxy-1alpha,25-dihydroxyvitamin D3

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