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- ChemComp-BNB: N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anili... -

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Basic information

EntryDatabase: PDB chemical components / ID: BNB
NameName: N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide

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Chemical information

Composition
Formula: C36H41N7O3 / Number of atoms: 87 / Formula weight: 619.756 / Formal charge: 0
Others

6ep9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BNB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EP9
History
Create componentOct 11, 2017
Initial releaseAug 22, 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 3.385CN1CCN(CC1)C(=O)c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5ccc(cc5)N6CCCCC6)c4C)cc2
OpenEye OEToolkits 2.0.6Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4=CN(C(=O)C(=N4)Nc5ccc(cc5)C(=O)N6CCN(CC6)C)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C(=O)c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5ccc(cc5)N6CCCCC6)c4C)cc2
OpenEye OEToolkits 2.0.6Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4=CN(C(=O)C(=N4)Nc5ccc(cc5)C(=O)N6CCN(CC6)C)C

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InChI

InChI 1.03InChI=1S/C36H41N7O3/c1-25-30(8-7-9-31(25)39-34(44)26-12-16-29(17-13-26)42-18-5-4-6-19-42)32-24-41(3)36(46)33(38-32)37-28-14-10-27(11-15-28)35(45)43-22-20-40(2)21-23-43/h7-17,24H,4-6,18-23H2,1-3H3,(H,37,38)(H,39,44)

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InChIKey

InChI 1.03VDSHGYXLLSEPML-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[2-methyl-3-[4-methyl-6-[[4-(4-methylpiperazin-1-yl)carbonylphenyl]amino]-5-oxidanylidene-pyrazin-2-yl]phenyl]-4-piperidin-1-yl-benzamide

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PDB entries

Showing all 1 items

PDB-6ep9:
Crystal structure of BTK kinase domain complexed with N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide

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