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- ChemComp-BXJ: N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: BXJ
NameName: N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide

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Chemical information

Composition
Formula: C34H37N7O4 / Number of atoms: 82 / Formula weight: 607.702 / Formal charge: 0
Others

6aua

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BXJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AUA
History
Create componentSep 1, 2017
Initial releaseSep 12, 2018
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C1(=NC(C=NC1=O)c4c(c(NC(c3ccc(N2CCCCC2)cc3)=O)ccc4)C)Nc6ccc(C(N5CCOCC5)=O)c(c6)N
CACTVS 3.385Cc1c(NC(=O)c2ccc(cc2)N3CCCCC3)cccc1[CH]4C=NC(=O)C(=N4)Nc5ccc(c(N)c5)C(=O)N6CCOCC6
OpenEye OEToolkits 2.0.6Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4C=NC(=O)C(=N4)Nc5ccc(c(c5)N)C(=O)N6CCOCC6

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SMILES CANONICAL

CACTVS 3.385Cc1c(NC(=O)c2ccc(cc2)N3CCCCC3)cccc1[C@@H]4C=NC(=O)C(=N4)Nc5ccc(c(N)c5)C(=O)N6CCOCC6
OpenEye OEToolkits 2.0.6Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4C=NC(=O)C(=N4)Nc5ccc(c(c5)N)C(=O)N6CCOCC6

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InChI

InChI 1.03InChI=1S/C34H37N7O4/c1-22-26(6-5-7-29(22)39-32(42)23-8-11-25(12-9-23)40-14-3-2-4-15-40)30-21-36-33(43)31(38-30)37-24-10-13-27(28(35)20-24)34(44)41-16-18-45-19-17-41/h5-13,20-21,30H,2-4,14-19,35H2,1H3,(H,37,38)(H,39,42)

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InChIKey

InChI 1.03DCSDBJGDUKAXOF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide
OpenEye OEToolkits 2.0.6~{N}-[3-[6-[(3-azanyl-4-morpholin-4-ylcarbonyl-phenyl)amino]-5-oxidanylidene-2~{H}-pyrazin-2-yl]-2-methyl-phenyl]-4-piperidin-1-yl-benzamide

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PDB entries

Showing all 1 items

PDB-6aua:
CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2625

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