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- ChemComp-8XR: (3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8XR
NameName: (3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide

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Chemical information

Composition
Formula: C24H29N3O2 / Number of atoms: 58 / Formula weight: 391.506 / Formal charge: 0
Others

5yov

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8XR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YOV
History
Create componentNov 6, 2017
Initial releaseNov 7, 2018
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 3.385C[CH]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)C(=O)Nc4ccc(C)cc4C
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)C)NC(=O)c2ccc3c(c2)N(C(C(=O)N3C)C)C4CCCC4

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SMILES CANONICAL

CACTVS 3.385C[C@H]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)C(=O)Nc4ccc(C)cc4C
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)C)NC(=O)c2ccc3c(c2)N([C@@H](C(=O)N3C)C)C4CCCC4

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InChI

InChI 1.03InChI=1S/C24H29N3O2/c1-15-9-11-20(16(2)13-15)25-23(28)18-10-12-21-22(14-18)27(19-7-5-6-8-19)17(3)24(29)26(21)4/h9-14,17,19H,5-8H2,1-4H3,(H,25,28)/t17-/m1/s1

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InChIKey

InChI 1.03DOTVVPFDFURPQD-QGZVFWFLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide

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PDB entries

Showing all 1 items

PDB-5yov:
Crystal structure of BRD4-BD1 bound with hjp126

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