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- ChemComp-PFE: {4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLAMINO)-PHENYL]-THIAZOL-2-YL}-M... -

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Basic information

EntryDatabase: PDB chemical components / ID: PFE
NameName: {4-[3-(6,7-diethoxy-quinazolin-4-ylamino)-phenyl]-thiazol-2-yl}-methanol

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Chemical information

Composition
Formula: C22H22N4O3S / Number of atoms: 52 / Formula weight: 422.5 / Formal charge: 0
Others

1kz8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PFE / Model coordinates PDB-ID: 1KZ8
History
Create componentApr 19, 2002
Modify aromatic flagJun 4, 2011
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 10.04OCc4nc(c3cc(Nc2ncnc1c2cc(OCC)c(OCC)c1)ccc3)cs4
CACTVS 3.341CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC
OpenEye OEToolkits 1.5.0CCOc1cc2c(cc1OCC)ncnc2Nc3cccc(c3)c4csc(n4)CO

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SMILES CANONICAL

CACTVS 3.341CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC
OpenEye OEToolkits 1.5.0CCOc1cc2c(cc1OCC)ncnc2Nc3cccc(c3)c4csc(n4)CO

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InChI

InChI 1.03InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)

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InChIKey

InChI 1.03ZJESXGUODSBHSK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol
OpenEye OEToolkits 1.5.0[4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol

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PDB entries

Showing all 1 items

PDB-1kz8:
CRYSTAL STRUCTURE OF PORCINE FRUCTOSE-1,6-BISPHOSPHATASE COMPLEXED WITH A NOVEL ALLOSTERIC-SITE INHIBITOR

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