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- ChemComp-746: 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbony... -

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Basic information

EntryDatabase: PDB chemical components / ID: 746
NameName: 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide
Synonyms: CGI1746

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Chemical information

Composition
Formula: C34H37N5O4 / Number of atoms: 80 / Formula weight: 579.689 / Formal charge: 0
Others

3ocs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 746 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OCS
History
Create componentAug 24, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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

ACDLabs 12.01O=C(c4ccc(NC3=NC(c2cccc(NC(=O)c1ccc(cc1)C(C)(C)C)c2C)=CN(C3=O)C)cc4)N5CCOCC5
CACTVS 3.370CN1C=C(N=C(Nc2ccc(cc2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C
OpenEye OEToolkits 1.7.0Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=N3)Nc4ccc(cc4)C(=O)N5CCOCC5)C

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SMILES CANONICAL

CACTVS 3.370CN1C=C(N=C(Nc2ccc(cc2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C
OpenEye OEToolkits 1.7.0Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=N3)Nc4ccc(cc4)C(=O)N5CCOCC5)C

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InChI

InChI 1.03InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-13-25(14-10-23)34(2,3)4)29-21-38(5)33(42)30(36-29)35-26-15-11-24(12-16-26)32(41)39-17-19-43-20-18-39/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,40)

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InChIKey

InChI 1.03JIFCFQDXHMUPGP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide
OpenEye OEToolkits 1.7.04-tert-butyl-N-[2-methyl-3-[4-methyl-6-[(4-morpholin-4-ylcarbonylphenyl)amino]-5-oxo-pyrazin-2-yl]phenyl]benzamide

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PDB entries

Showing all 3 items

PDB-3ocs:
Crystal structure of bruton's tyrosine kinase in complex with inhibitor CGI1746

PDB-4y93:
Crystal structure of the PH-TH-kinase construct of Bruton's tyrosine kinase (Btk)

PDB-4y95:
Crystal structure of the kinase domain of Bruton's tyrosine kinase with mutations in the activation loop

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