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- ChemComp-2V2: 1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2V2
NameName: 1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea

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Chemical information

Composition
Formula: C27H29N5O3 / Number of atoms: 64 / Formula weight: 471.551 / Formal charge: 0
Others

4otq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2V2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OTQ
History
Create componentFeb 19, 2014
Initial releaseMay 14, 2014
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=C1C(NC(=O)NC)=CC(=CN1C)c4cccc(N3C=Nc2cc(ccc2C3=O)C(C)(C)C)c4C
CACTVS 3.385CNC(=O)NC1=CC(=CN(C)C1=O)c2cccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C
OpenEye OEToolkits 1.7.6Cc1c(cccc1N2C=Nc3cc(ccc3C2=O)C(C)(C)C)C4=CN(C(=O)C(=C4)NC(=O)NC)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)NC1=CC(=CN(C)C1=O)c2cccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C
OpenEye OEToolkits 1.7.6Cc1c(cccc1N2C=Nc3cc(ccc3C2=O)C(C)(C)C)C4=CN(C(=O)C(=C4)NC(=O)NC)C

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InChI

InChI 1.03InChI=1S/C27H29N5O3/c1-16-19(17-12-22(30-26(35)28-5)25(34)31(6)14-17)8-7-9-23(16)32-15-29-21-13-18(27(2,3)4)10-11-20(21)24(32)33/h7-15H,1-6H3,(H2,28,30,35)

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InChIKey

InChI 1.03MCCQXDYJMDEUOT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea
OpenEye OEToolkits 1.7.61-[5-[3-(7-tert-butyl-4-oxidanylidene-quinazolin-3-yl)-2-methyl-phenyl]-1-methyl-2-oxidanylidene-pyridin-3-yl]-3-methyl-urea

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PDB entries

Showing all 1 items

PDB-4otq:
Crystal structure of BTK kinase domain complexed with 1-[5-[3-(7-tert-butyl-4-oxo-quinazolin-3-yl)-2-methyl-phenyl]-1-methyl-2-oxo-3-pyridyl]-3-methyl-urea

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