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- ChemComp-2P5: 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2P5
NameName: 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide

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Chemical information

Composition
Formula: C34H35N7O3 / Number of atoms: 79 / Formula weight: 589.687 / Formal charge: 0
Others

4nwm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2P5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NWM
History
Create componentDec 23, 2013
Initial releaseApr 2, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

ACDLabs 12.01O=C(c5ccc(Nc2nc(nc1ncnc12)c4cccc(NC(=O)c3ccc(cc3)C(C)(C)C)c4C)cc5)N6CCOCC6
CACTVS 3.385Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)c6[nH]cnc6n3
OpenEye OEToolkits 1.7.6Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc4c(c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6)[nH]cn4

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SMILES CANONICAL

CACTVS 3.385Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)c6[nH]cnc6n3
OpenEye OEToolkits 1.7.6Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc4c(c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6)[nH]cn4

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InChI

InChI 1.03InChI=1S/C34H35N7O3/c1-21-26(6-5-7-27(21)38-32(42)22-8-12-24(13-9-22)34(2,3)4)29-39-30-28(35-20-36-30)31(40-29)37-25-14-10-23(11-15-25)33(43)41-16-18-44-19-17-41/h5-15,20H,16-19H2,1-4H3,(H,38,42)(H2,35,36,37,39,40)

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InChIKey

InChI 1.03IGXJXMLDIIGDNE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide
OpenEye OEToolkits 1.7.64-tert-butyl-N-[2-methyl-3-[6-[(4-morpholin-4-ylcarbonylphenyl)amino]-7H-purin-2-yl]phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-4nwm:
Crystal structure of Bruton agammaglobulinemia tyrosine kinase complexed with BMS-809959 aka 4-tert-butyl-n-[2-me thyl-3-(6-{[4-(morpholine-4-carbonyl)phenyl]amino}-9h- purin-2-yl)phenyl]benzamide

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