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- ChemComp-M19: 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: M19
NameName: 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol

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Chemical information

Composition
Formula: C15H11ClFN3O3 / Number of atoms: 34 / Formula weight: 335.718 / Formal charge: 0
Others

7u9a

Type: non-polymer / PDB classification: HETAIN / Three letter code: M19 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U9A
History
Create componentMar 11, 2022
Initial releaseNov 23, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 12.01Clc1cc(Nc2ncnc3cc(OC)c(O)cc32)c(O)cc1F
CACTVS 3.385COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1O)c(ncn2)Nc3cc(c(cc3O)F)Cl

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SMILES CANONICAL

CACTVS 3.385COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1O)c(ncn2)Nc3cc(c(cc3O)F)Cl

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InChI

InChI 1.03InChI=1S/C15H11ClFN3O3/c1-23-14-5-10-7(2-13(14)22)15(19-6-18-10)20-11-3-8(16)9(17)4-12(11)21/h2-6,21-22H,1H3,(H,18,19,20)

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InChIKey

InChI 1.03FFOVHTBAXFHJMK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol
OpenEye OEToolkits 2.0.74-[(5-chloranyl-4-fluoranyl-2-oxidanyl-phenyl)amino]-7-methoxy-quinazolin-6-ol

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PDB entries

Showing all 1 items

PDB-7u9a:
EGFR in complex with a macrocyclic inhibitor

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