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- ChemComp-9G9: 5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole) -

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Basic information

EntryDatabase: PDB chemical components / ID: 9G9
NameName: 5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole)
Synonyms: Machilin A

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Chemical information

Composition
Formula: C20H22O4 / Number of atoms: 46 / Formula weight: 326.386 / Formal charge: 0
Others

5zjf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9G9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZJF
History
Create componentApr 17, 2018
Initial releaseJul 24, 2019
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / NMRShiftDB / Nikkaji / PubChem / 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 12.01O3c4cc(CC(C)C(Cc2cc1OCOc1cc2)C)ccc4OC3
CACTVS 3.385C[CH](Cc1ccc2OCOc2c1)[CH](C)Cc3ccc4OCOc4c3
OpenEye OEToolkits 2.0.6CC(Cc1ccc2c(c1)OCO2)C(C)Cc3ccc4c(c3)OCO4

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SMILES CANONICAL

CACTVS 3.385C[C@H](Cc1ccc2OCOc2c1)[C@@H](C)Cc3ccc4OCOc4c3
OpenEye OEToolkits 2.0.6C[C@H](Cc1ccc2c(c1)OCO2)[C@@H](C)Cc3ccc4c(c3)OCO4

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InChI

InChI 1.03InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14+

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InChIKey

InChI 1.03QEFJURUMSHPMTC-OKILXGFUSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole)
OpenEye OEToolkits 2.0.65-[(2~{R},3~{S})-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-1,3-benzodioxole

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PDB entries

Showing all 1 items

PDB-5zjf:
LDHA-MA

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