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- ChemComp-YA1: (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: YA1
NameName: (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

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Chemical information

Composition
Formula: C31H52O3 / Number of atoms: 86 / Formula weight: 472.743 / Formal charge: 0
Others

3wt5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YA1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WT5
History
Create componentApr 17, 2014
Initial releaseJun 11, 2014
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem / 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(O)C/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)CCC(O)(C)C)CCC12)C3
CACTVS 3.385CCCC[CH](CCC(C)(C)O)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
OpenEye OEToolkits 1.7.6CCCCC(CCC(C)(C)O)C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C

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SMILES CANONICAL

CACTVS 3.385CCCC[C@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3
OpenEye OEToolkits 1.7.6CCCC[C@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C

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InChI

InChI 1.03InChI=1S/C31H52O3/c1-7-8-10-24(16-18-30(4,5)34)21(2)26-14-15-27-25(11-9-17-31(26,27)6)13-12-23-19-28(32)22(3)29(33)20-23/h12-13,21,24,26-29,32-34H,3,7-11,14-20H2,1-2,4-6H3/b25-13+/t21-,24-,26-,27+,28-,29-,31-/m1/s1

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InChIKey

InChI 1.03RSXHMKSDJHHTDU-PJSVQGINSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
OpenEye OEToolkits 1.7.6(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3R)-3-butyl-6-methyl-6-oxidanyl-heptan-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 2 items

PDB-3wt5:
A mixed population of antagonist and agonist binding conformers in a single crystal explains partial agonism against vitamin D receptor: Active vitamin D analogues with 22R-alkyl group

PDB-3wt6:
A mixed population of antagonist and agonist binding conformers in a single crystal explains partial agonism against vitamin D receptor: Active vitamin D analogues with 22R-alkyl group

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