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- ChemComp-D6R: 6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17... -

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Basic information

EntryDatabase: PDB chemical components / ID: D6R
NameName: 6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one

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Chemical information

Composition
Formula: C18H15NO4 / Number of atoms: 38 / Formula weight: 309.316 / Formal charge: 0
Others

6keh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D6R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KEH
History
Create componentJul 12, 2019
Initial releaseJul 8, 2020
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

CACTVS 3.385COc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34
OpenEye OEToolkits 2.0.7CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34
OpenEye OEToolkits 2.0.7CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)OC

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InChI

InChI 1.03InChI=1S/C18H15NO4/c1-19-13-9-10-8-11(21-2)4-6-14(10)23-17-15(22-3)7-5-12(16(13)17)18(19)20/h4-9H,1-3H3

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InChIKey

InChI 1.03CPSNNZXFCXOACL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6keh:
Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one

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