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- ChemComp-1FW: (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-th... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1FW
NameName: (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide

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Chemical information

Composition
Formula: C20H21FN4O2S / Number of atoms: 49 / Formula weight: 400.47 / Formal charge: 0
Others

4ise

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1FW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ISE
History
Create componentJan 18, 2013
Initial releaseMar 20, 2013
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 12.01O=C(Nc1nccs1)C(N3C=Nc2ccc(F)cc2C3=O)CC4CCCCC4
CACTVS 3.370Fc1ccc2N=CN([CH](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)C(=O)N(C=N2)C(CC3CCCCC3)C(=O)Nc4nccs4

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SMILES CANONICAL

CACTVS 3.370Fc1ccc2N=CN([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)C(=O)N(C=N2)[C@@H](CC3CCCCC3)C(=O)Nc4nccs4

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InChI

InChI 1.03InChI=1S/C20H21FN4O2S/c21-14-6-7-16-15(11-14)19(27)25(12-23-16)17(10-13-4-2-1-3-5-13)18(26)24-20-22-8-9-28-20/h6-9,11-13,17H,1-5,10H2,(H,22,24,26)/t17-/m0/s1

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InChIKey

InChI 1.03HETBALZVBPDEQB-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide
OpenEye OEToolkits 1.7.6(2S)-3-cyclohexyl-2-(6-fluoranyl-4-oxidanylidene-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide

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PDB entries

Showing all 1 items

PDB-4ise:
Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide

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