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- ChemComp-5P4: propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5P4
NameName: propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate

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Chemical information

Composition
Formula: C20H24N2O4 / Number of atoms: 50 / Formula weight: 356.416 / Formal charge: 0
Others

5ek9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5P4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EK9
History
Create componentNov 3, 2015
Initial releaseNov 16, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 3.385CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3occc3
OpenEye OEToolkits 2.0.4CC1CC(c2cc(ccc2N1C(=O)C)c3ccco3)NC(=O)OC(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3occc3
OpenEye OEToolkits 2.0.4C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccco3)NC(=O)OC(C)C

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InChI

InChI 1.03InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1

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InChIKey

InChI 1.03OZBRAEGGHPSXJE-SUMWQHHRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5ek9:
Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline inhibitor

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