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- ChemComp-DJK: N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: DJK
NameName: N-[4-(3-bromo-phenylamino)-quinazolin-6-yl]-acrylamide

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Chemical information

Composition
Formula: C17H13BrN4O / Number of atoms: 36 / Formula weight: 369.215 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DJK
History
Create componentAug 2, 2006
Modify descriptorJun 4, 2011
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 10.04Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)\C=C
CACTVS 3.341Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
OpenEye OEToolkits 1.5.0C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br

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SMILES CANONICAL

CACTVS 3.341Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
OpenEye OEToolkits 1.5.0C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br

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InChI

InChI 1.03InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)

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InChIKey

InChI 1.03HTUBKQUPEREOGA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide
OpenEye OEToolkits 1.5.0N-[4-[(3-bromophenyl)amino]quinazolin-6-yl]prop-2-enamide

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PDB entries

Showing all 4 items

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Crystal structure of Src kinase domain in complex with covalent inhibitor PD168393

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Crystal structure of EGFR kinase domain in complex with an irreversible inhibitor 34-jab

PDB-3lok:
Drug resistant cSrc kinase domain in complex with covalent inhibitor PD168393

PDB-4lqm:
EGFR L858R in complex with PD168393

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