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- ChemComp-DTQ: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: DTQ
NameName: 4-[3-hydroxyanilino]-6,7-dimethoxyquinazoline

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Chemical information

Composition
Formula: C16H15N3O3 / Number of atoms: 37 / Formula weight: 297.309 / Formal charge: 0
Others

1di8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DTQ / Model coordinates PDB-ID: 1DI8
History
Create componentDec 7, 1999
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 10.04n2c1c(cc(OC)c(OC)c1)c(nc2)Nc3cccc(O)c3
CACTVS 3.341COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)O

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SMILES CANONICAL

CACTVS 3.341COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)O

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InChI

InChI 1.03InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)

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InChIKey

InChI 1.03BNDYIYYKEIXHNK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
OpenEye OEToolkits 1.5.03-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol

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PDB entries

Showing all 5 items

PDB-1di8:
THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE

PDB-3nyv:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with non-specific inhibitor WHI-P180

PDB-4btk:
TTBK1 in complex with inhibitor

PDB-5amn:
The Discovery of 2-Substituted Phenol Quinazolines as Potent and Selective RET Kinase Inhibitors

PDB-6u0k:
TTBK2 kinase domain in complex with Compound 1

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