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- ChemComp-P41: 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: P41
NameName: 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine

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Chemical information

Composition
Formula: C19H16FN3OS / Number of atoms: 41 / Formula weight: 353.413 / Formal charge: 0
Others

3c5u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P41 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C5U
History
Create componentFeb 4, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04Fc1ccccc1c4ncoc4c2ccc3nc(sc3c2)NC(C)C
CACTVS 3.341CC(C)Nc1sc2cc(ccc2n1)c3ocnc3c4ccccc4F
OpenEye OEToolkits 1.5.0CC(C)Nc1nc2ccc(cc2s1)c3c(nco3)c4ccccc4F

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SMILES CANONICAL

CACTVS 3.341CC(C)Nc1sc2cc(ccc2n1)c3ocnc3c4ccccc4F
OpenEye OEToolkits 1.5.0CC(C)Nc1nc2ccc(cc2s1)c3c(nco3)c4ccccc4F

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InChI

InChI 1.03InChI=1S/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)

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InChIKey

InChI 1.03FQYJTHIYAQQJAB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine
OpenEye OEToolkits 1.5.06-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-benzothiazol-2-amine

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PDB entries

Showing all 1 items

PDB-3c5u:
P38 ALPHA map kinase complexed with a benzothiazole based inhibitor

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