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- ChemComp-O6O: (8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: O6O
NameName: (8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one

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Chemical information

Composition
Formula: C21H19NO5 / Number of atoms: 46 / Formula weight: 365.379 / Formal charge: 0
Others

7usg

Type: non-polymer / PDB classification: HETAIN / Three letter code: O6O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7USG
History
Create componentApr 26, 2022
Initial releaseJan 18, 2023
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

ACDLabs 12.01O=C1C=C(Oc2c(cccc21)c1ccc2OCCOc2c1)N1CCOCC1
CACTVS 3.385O=C1C=C(Oc2c1cccc2c3ccc4OCCOc4c3)N5CCOCC5
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)C(=O)C=C(O2)N3CCOCC3)c4ccc5c(c4)OCCO5

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SMILES CANONICAL

CACTVS 3.385O=C1C=C(Oc2c1cccc2c3ccc4OCCOc4c3)N5CCOCC5
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)C(=O)C=C(O2)N3CCOCC3)c4ccc5c(c4)OCCO5

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InChI

InChI 1.03InChI=1S/C21H19NO5/c23-17-13-20(22-6-8-24-9-7-22)27-21-15(2-1-3-16(17)21)14-4-5-18-19(12-14)26-11-10-25-18/h1-5,12-13H,6-11H2

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InChIKey

InChI 1.03PZGGPBWCQBEFPX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one
OpenEye OEToolkits 2.0.78-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-yl-chromen-4-one

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PDB entries

Showing all 2 items

PDB-7usg:
BRD2-BD2 in complex with MDP5

PDB-7usi:
BRD2-BD1 in complex with MDP5

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