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- ChemComp-9LT: 1-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol-2-yl)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9LT
NameName: 1-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-bis(oxidanylidene)-4~{H}-quinoxaline-6-carboxamide

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Chemical information

Composition
Formula: C22H20FN5O3 / Number of atoms: 51 / Formula weight: 421.424 / Formal charge: 0
Others

5o5f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9LT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O5F
History
Create componentJun 2, 2017
Initial releaseJun 13, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[CH](c3cccc(F)c3)c4nccn4C
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2NC(=O)C1=O)C(=O)NC(c3cccc(c3)F)c4nccn4C

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[C@H](c3cccc(F)c3)c4nccn4C
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2NC(=O)C1=O)C(=O)N[C@H](c3cccc(c3)F)c4nccn4C

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InChI

InChI 1.03InChI=1S/C22H20FN5O3/c1-3-28-17-8-7-14(12-16(17)25-21(30)22(28)31)20(29)26-18(19-24-9-10-27(19)2)13-5-4-6-15(23)11-13/h4-12,18H,3H2,1-2H3,(H,25,30)(H,26,29)/t18-/m1/s1

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InChIKey

InChI 1.03ORFTXHBAJDABTM-GOSISDBHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-bis(oxidanylidene)-4~{H}-quinoxaline-6-carboxamide

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PDB entries

Showing all 1 items

PDB-5o5f:
Crystal structure of the human BRPF1 bromodomain in complex with BZ038

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