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- ChemComp-1FX: (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2... -

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Basic information

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

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Chemical information

Composition
Formula: C20H21FN4O3S / Number of atoms: 50 / Formula weight: 416.469 / Formal charge: 0
Others

4isf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1FX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ISF
History
Create componentJan 18, 2013
Initial releaseMar 20, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / 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(=O)c2cc(F)ccc2NC3=O)CC4CCCCC4
CACTVS 3.370Fc1ccc2NC(=O)N([CH](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)C(=O)N(C(=O)N2)C(CC3CCCCC3)C(=O)Nc4nccs4

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SMILES CANONICAL

CACTVS 3.370Fc1ccc2NC(=O)N([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)C(=O)N(C(=O)N2)[C@@H](CC3CCCCC3)C(=O)Nc4nccs4

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InChI

InChI 1.03InChI=1S/C20H21FN4O3S/c21-13-6-7-15-14(11-13)18(27)25(20(28)23-15)16(10-12-4-2-1-3-5-12)17(26)24-19-22-8-9-29-19/h6-9,11-12,16H,1-5,10H2,(H,23,28)(H,22,24,26)/t16-/m0/s1

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InChIKey

InChI 1.03FWNYYSSFAUKKJU-INIZCTEOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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