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- ChemComp-51K: 2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}et... -

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Basic information

EntryDatabase: PDB chemical components / ID: 51K
NameName: 2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole
Synonyms: KPT-251

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Chemical information

Composition
Formula: C14H9F6N5O / Number of atoms: 35 / Formula weight: 377.245 / Formal charge: 0
Others

4gpt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 51K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GPT
History
Create componentAug 23, 2012
Initial releaseAug 31, 2012
Modify synonymsMar 1, 2021
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 12.01FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nn(cn2)CCc3nnco3
CACTVS 3.370FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCc3ocnn3)n2
OpenEye OEToolkits 1.7.6c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CCc3nnco3

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SMILES CANONICAL

CACTVS 3.370FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCc3ocnn3)n2
OpenEye OEToolkits 1.7.6c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CCc3nnco3

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InChI

InChI 1.03InChI=1S/C14H9F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h3-7H,1-2H2

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InChIKey

InChI 1.03CSKHNYIZBSBQMW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole
OpenEye OEToolkits 1.7.62-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole

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PDB entries

Showing all 1 items

PDB-4gpt:
Crystal structure of KPT251 in complex with CRM1-Ran-RanBP1

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