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- ChemComp-BUX: 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: BUX
NameName: 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione

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Chemical information

Composition
Formula: C13H6Cl2N2O4 / Number of atoms: 27 / Formula weight: 325.104 / Formal charge: 0
Others

6jke

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BUX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JKE
History
Create componentMar 7, 2019
Initial releaseJul 1, 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 3.385ClC1=CC2=C(C(=O)O1)C(=O)N=C(Nc3cccc(Cl)c3)O2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)NC2=NC(=O)C3=C(O2)C=C(OC3=O)Cl

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SMILES CANONICAL

CACTVS 3.385ClC1=CC2=C(C(=O)O1)C(=O)N=C(Nc3cccc(Cl)c3)O2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)NC2=NC(=O)C3=C(O2)C=C(OC3=O)Cl

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InChI

InChI 1.03InChI=1S/C13H6Cl2N2O4/c14-6-2-1-3-7(4-6)16-13-17-11(18)10-8(20-13)5-9(15)21-12(10)19/h1-5H,(H,16,17,18)

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InChIKey

InChI 1.03YBBCXMKGFBMRLJ-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-6jke:
Discovery and the crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2.

PDB-7env:
crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2 (BRD2-BD1).

PDB-7eo5:
Crystal structure of pyrano 1,3, oxazine derivative in complex with the second bromodomain of BRD2

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