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- ChemComp-F1T: 3,6-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]... -

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Basic information

EntryDatabase: PDB chemical components / ID: F1T
NameName: 3,6-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C14H11F3N4O / Number of atoms: 33 / Formula weight: 308.259 / Formal charge: 0
Others

6gjg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F1T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GJG
History
Create componentMay 16, 2018
Initial releaseSep 19, 2018
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1nc(Nc2ccc(cc2)C(F)(F)F)c3c(C)noc3n1
OpenEye OEToolkits 2.0.6Cc1c2c(nc(nc2on1)C)Nc3ccc(cc3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1nc(Nc2ccc(cc2)C(F)(F)F)c3c(C)noc3n1
OpenEye OEToolkits 2.0.6Cc1c2c(nc(nc2on1)C)Nc3ccc(cc3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C14H11F3N4O/c1-7-11-12(18-8(2)19-13(11)22-21-7)20-10-5-3-9(4-6-10)14(15,16)17/h3-6H,1-2H3,(H,18,19,20)

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InChIKey

InChI 1.03DICIXXZXANPVKT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63,6-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-6gjg:
Plasmodium falciparum dihydroorotate dehydrogenase DHODH in complex with 3,6-dimethyl-N-(4-(trifluoromethyl)phenyl)-(1,2)oxazolo(5,4-d)pyrimidin-4-amine

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