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- ChemComp-LX8: 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g... -

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Basic information

EntryDatabase: PDB chemical components / ID: LX8
NameName: 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate

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Chemical information

Composition
Formula: C21H24O5 / Number of atoms: 50 / Formula weight: 356.412 / Formal charge: 0
Others

3pcu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LX8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PCU
History
Create componentNov 11, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / ChEMBL / KEGG_Ligand / NMRShiftDB / 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 12.01O=C(OC(C)(C)C3Oc2cc1OC(=O)C(=Cc1cc2C3)C(/C=C)(C)C)C
CACTVS 3.370CC(=O)OC(C)(C)[CH]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
OpenEye OEToolkits 1.7.0CC(=O)OC(C)(C)C1Cc2cc3c(cc2O1)OC(=O)C(=C3)C(C)(C)C=C

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SMILES CANONICAL

CACTVS 3.370CC(=O)OC(C)(C)[C@@H]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
OpenEye OEToolkits 1.7.0CC(=O)OC(C)(C)[C@@H]1Cc2cc3c(cc2O1)OC(=O)C(=C3)C(C)(C)C=C

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InChI

InChI 1.03InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1

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InChIKey

InChI 1.03AWMHMGFGCLBSAY-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate
OpenEye OEToolkits 1.7.02-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl ethanoate

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PDB entries

Showing all 1 items

PDB-3pcu:
Crystal structure of human retinoic X receptor alpha ligand-binding domain complexed with LX0278 and SRC1 peptide

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