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- ChemComp-EN8: (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: EN8
NameName: (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine

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Chemical information

Composition
Formula: C12H17NO4 / Number of atoms: 34 / Formula weight: 239.268 / Formal charge: 0
Others

6g5p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EN8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G5P
History
Create componentApr 2, 2018
Initial releaseApr 11, 2018
External linksUniChem / ChemSpider / Nikkaji / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CO[C]1(C)Oc2ccc(N)cc2O[C]1(C)OC
OpenEye OEToolkits 2.0.6CC1(C(Oc2cc(ccc2O1)N)(C)OC)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@]1(C)Oc2ccc(N)cc2O[C@@]1(C)OC
OpenEye OEToolkits 2.0.6C[C@@]1([C@](Oc2cc(ccc2O1)N)(C)OC)OC

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InChI

InChI 1.03InChI=1S/C12H17NO4/c1-11(14-3)12(2,15-4)17-10-7-8(13)5-6-9(10)16-11/h5-7H,13H2,1-4H3/t11-,12-/m1/s1

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InChIKey

InChI 1.03NUAVTOFNYXFNFD-VXGBXAGGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine

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PDB entries

Showing all 1 items

PDB-6g5p:
Crystal structure of human SP100 in complex with bromodomain-focused fragment FM009493b 2,3-Dimethoxy-2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-amine

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