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- ChemComp-D6U: 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetrac... -

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Basic information

EntryDatabase: PDB chemical components / ID: D6U
NameName: 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one

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Chemical information

Composition
Formula: C23H18N2O4 / Number of atoms: 47 / Formula weight: 386.4 / Formal charge: 0
Others

6kei

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D6U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KEI
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 3.385COc1ccc2C(=O)N(C)C3=Cc4cc(OCc5ccccn5)ccc4Oc1c23
OpenEye OEToolkits 2.0.7CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)OCc5ccccn5

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SMILES CANONICAL

CACTVS 3.385COc1ccc2C(=O)N(C)C3=Cc4cc(OCc5ccccn5)ccc4Oc1c23
OpenEye OEToolkits 2.0.7CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)OCc5ccccn5

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InChI

InChI 1.03InChI=1S/C23H18N2O4/c1-25-18-12-14-11-16(28-13-15-5-3-4-10-24-15)6-8-19(14)29-22-20(27-2)9-7-17(21(18)22)23(25)26/h3-12H,13H2,1-2H3

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InChIKey

InChI 1.03HNCQBIVHPUSTSM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6kei:
Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one

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