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- ChemComp-0WM: (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofura... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0WM
NameName: (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
Synonyms: Afatinib

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Chemical information

Composition
Formula: C24H25ClFN5O3 / Number of atoms: 59 / Formula weight: 485.938 / Formal charge: 0
Others

4g5j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0WM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G5J
History
Create componentJul 26, 2012
Initial releaseAug 24, 2012
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 12.01Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)/C=C/CN(C)C
CACTVS 3.370CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[CH]4CCOC4
OpenEye OEToolkits 1.7.6CN(C)CC=CC(=O)Nc1cc2c(cc1OC3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F

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SMILES CANONICAL

CACTVS 3.370CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4
OpenEye OEToolkits 1.7.6CN(C)C/C=C/C(=O)Nc1cc2c(cc1O[C@H]3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F

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InChI

InChI 1.03InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1

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InChIKey

InChI 1.03ULXXDDBFHOBEHA-CWDCEQMOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
OpenEye OEToolkits 1.7.6(E)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-[(3S)-oxolan-3-yl]oxy-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

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PDB entries

Showing all 1 items

PDB-4g5j:
Crystal structure of EGFR kinase in complex with BIBW2992

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