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- ChemComp-2V6: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluorom... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2V6
NameName: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

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Chemical information

Composition
Formula: C14H7F8N5 / Number of atoms: 34 / Formula weight: 397.226 / Formal charge: 0
Others

4oqv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2V6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OQV
History
Create componentFeb 20, 2014
Initial releaseJun 4, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 12.01FC(F)(F)c1c(F)cc(cc1F)Nc2cc(nc3nc(nn23)C(F)(F)F)C
CACTVS 3.385Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n3nc(nc3n1)C(F)(F)F
OpenEye OEToolkits 1.7.6Cc1cc(n2c(n1)nc(n2)C(F)(F)F)Nc3cc(c(c(c3)F)C(F)(F)F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n3nc(nc3n1)C(F)(F)F
OpenEye OEToolkits 1.7.6Cc1cc(n2c(n1)nc(n2)C(F)(F)F)Nc3cc(c(c(c3)F)C(F)(F)F)F

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InChI

InChI 1.03InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3

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InChIKey

InChI 1.03JEEOGRYTTNEULC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 1.7.6N-[3,5-bis(fluoranyl)-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

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PDB entries

Showing all 3 items

PDB-4oqv:
High resolution crystal structure of human dihydroorotate dehydrogenase bound with DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine)

PDB-4ori:
Rat dihydroorotate dehydrogenase bound with DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine)

PDB-4orm:
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine)

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