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- ChemComp-9L5: ~{N}-[(1~{S})-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9L5
NameName: ~{N}-[(1~{S})-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3-methyl-2-oxidanylidene-quinoxaline-6-carboxamide

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Chemical information

Composition
Formula: C19H23N5O2 / Number of atoms: 49 / Formula weight: 353.418 / Formal charge: 0
Others

5o55

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9L5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O55
History
Create componentJun 1, 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(=Nc2cc(ccc12)C(=O)N[CH](C)c3cnn(C)c3C)C
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2N=C(C1=O)C)C(=O)NC(C)c3cnn(c3C)C

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)C(=Nc2cc(ccc12)C(=O)N[C@@H](C)c3cnn(C)c3C)C
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2N=C(C1=O)C)C(=O)N[C@@H](C)c3cnn(c3C)C

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InChI

InChI 1.03InChI=1S/C19H23N5O2/c1-6-24-17-8-7-14(9-16(17)21-12(3)19(24)26)18(25)22-11(2)15-10-20-23(5)13(15)4/h7-11H,6H2,1-5H3,(H,22,25)/t11-/m0/s1

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InChIKey

InChI 1.03ZHMKNBFQCHDNKP-NSHDSACASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(1~{S})-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3-methyl-2-oxidanylidene-quinoxaline-6-carboxamide

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PDB entries

Showing all 1 items

PDB-5o55:
Crystal structure of the human BRPF1 bromodomain in complex with BZ047

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