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- ChemComp-BGV: (3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: BGV
NameName: (3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate
Synonyms: bigelovin

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Chemical information

Composition
Formula: C17H20O5 / Number of atoms: 42 / Formula weight: 304.338 / Formal charge: 0
Others

3ozj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BGV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OZJ
History
Create componentOct 7, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 12.01O=C1C=CC2C(CC3OC(=O)\C(=C)C3C(OC(=O)C)C12C)C
CACTVS 3.370C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH](OC(C)=O)[C]3(C)[CH]1C=CC3=O
OpenEye OEToolkits 1.7.0CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2

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SMILES CANONICAL

CACTVS 3.370C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]3(C)[C@H]1C=CC3=O
OpenEye OEToolkits 1.7.0C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2

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InChI

InChI 1.03InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1

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InChIKey

InChI 1.03DCNRYQODUSSOKC-MMLVVLEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate
OpenEye OEToolkits 1.7.0[(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] ethanoate

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PDB entries

Showing all 1 items

PDB-3ozj:
Crystal structure of human retinoic X receptor alpha complexed with bigelovin and coactivator SRC-1

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