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- ChemComp-YI4: (1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2R)-6-... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: YI4
NameName: (1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-yl)-9,10-secoestra-5,7-diene-1,3-diol

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Chemical information

Composition
Formula: C31H50O4 / Number of atoms: 85 / Formula weight: 486.726 / Formal charge: 0
Others

3vt9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YI4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VT9
History
Create componentJun 6, 2012
Initial releaseMay 22, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem_TPharma / 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\CO)\C(O)C\C(=C\C=C1/C(C/C=C)CCC2(C)C(C(C)CCCC(O)(C)C)CCC12)C3
CACTVS 3.370C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=CC=C3C[CH](O)C(=CCO)[CH](O)C3)[CH](CC[C]12C)CC=C
OpenEye OEToolkits 1.7.6CC(CCCC(C)(C)O)C1CCC2C1(CCC(C2=CC=C3CC(C(=CCO)C(C3)O)O)CC=C)C

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SMILES CANONICAL

CACTVS 3.370C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)[C@@H](CC[C@]12C)CC=C
OpenEye OEToolkits 1.7.6C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CC[C@H](/C2=C\C=C3C[C@H](C(=CCO)[C@@H](C3)O)O)CC=C)C

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InChI

InChI 1.03InChI=1S/C31H50O4/c1-6-8-23-14-17-31(5)26(21(2)9-7-16-30(3,4)35)12-13-27(31)24(23)11-10-22-19-28(33)25(15-18-32)29(34)20-22/h6,10-11,15,21,23,26-29,32-35H,1,7-9,12-14,16-20H2,2-5H3/b22-10-,24-11+,25-15+/t21-,23-,26-,27+,28-,29-,31-/m1/s1

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InChIKey

InChI 1.03VQPYCEUJPLIUFQ-ZVOFGSMJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-yl)-9,10-secoestra-5,7-diene-1,3-diol
OpenEye OEToolkits 1.7.6(1R,3R)-5-[(2E)-2-[(1R,3aR,5S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-5-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-oxidanylethylidene)cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-3vt9:
Crystal structures of rat VDR-LBD with W282R mutation

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