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- ChemComp-5Q4: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5Q4
NameName: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide

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Chemical information

Composition
Formula: C24H27N5O3 / Number of atoms: 59 / Formula weight: 433.503 / Formal charge: 0
Others

5em7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5Q4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EM7
History
Create componentNov 9, 2015
Initial releaseDec 29, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.385COc1ccccc1NC2=C(C(=O)NC=C2)C(=O)Nc3ccc(cc3)N4CCN(C)CC4
OpenEye OEToolkits 2.0.4CN1CCN(CC1)c2ccc(cc2)NC(=O)C3=C(C=CNC3=O)Nc4ccccc4OC

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1NC2=C(C(=O)NC=C2)C(=O)Nc3ccc(cc3)N4CCN(C)CC4
OpenEye OEToolkits 2.0.4CN1CCN(CC1)c2ccc(cc2)NC(=O)C3=C(C=CNC3=O)Nc4ccccc4OC

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InChI

InChI 1.03InChI=1S/C24H27N5O3/c1-28-13-15-29(16-14-28)18-9-7-17(8-10-18)26-24(31)22-20(11-12-25-23(22)30)27-19-5-3-4-6-21(19)32-2/h3-12H,13-16H2,1-2H3,(H,26,31)(H2,25,27,30)

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InChIKey

InChI 1.03DWKPGVACBGLMCU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.44-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide

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PDB entries

Showing all 2 items

PDB-5em7:
EGFR kinase domain mutant "TMLR" with pyridone compound 13: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide

PDB-5em8:
EGFR kinase domain with pyridone compound 13: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide

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