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- ChemComp-8XX: (3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8XX
NameName: (3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide

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Chemical information

Composition
Formula: C22H25N3O2 / Number of atoms: 52 / Formula weight: 363.453 / Formal charge: 0
Others

5you

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8XX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YOU
History
Create componentNov 6, 2017
Initial releaseNov 7, 2018
External linksUniChem / ChemSpider / 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 3.385C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)C(=O)N(C)c4ccc(C)cc4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)N(C)C(=O)c2ccc3c(c2)N(C(C(=O)N3C)C)C4CC4

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SMILES CANONICAL

CACTVS 3.385C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)C(=O)N(C)c4ccc(C)cc4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)N(C)C(=O)c2ccc3c(c2)N([C@@H](C(=O)N3C)C)C4CC4

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InChI

InChI 1.03InChI=1S/C22H25N3O2/c1-14-5-8-17(9-6-14)23(3)22(27)16-7-12-19-20(13-16)25(18-10-11-18)15(2)21(26)24(19)4/h5-9,12-13,15,18H,10-11H2,1-4H3/t15-/m1/s1

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InChIKey

InChI 1.03BFUVXHIKTHZHOZ-OAHLLOKOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide

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PDB entries

Showing all 1 items

PDB-5you:
Crystal structure of BRD4-BD1 bound with hjp64

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