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- ChemComp-K85: propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: K85
NameName: propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate
Synonyms: KPT-185

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Chemical information

Composition
Formula: C16H18F3N3O3 / Number of atoms: 43 / Formula weight: 357.328 / Formal charge: 0
Others

4gmx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K85 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GMX
History
Create componentAug 23, 2012
Initial releaseOct 12, 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)c2cc(c1ncn(n1)CCC(=O)OC(C)C)cc(OC)c2
CACTVS 3.370COc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)OC(C)C)n2
OpenEye OEToolkits 1.7.6CC(C)OC(=O)CCn1cnc(n1)c2cc(cc(c2)OC)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370COc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)OC(C)C)n2
OpenEye OEToolkits 1.7.6CC(C)OC(=O)CCn1cnc(n1)c2cc(cc(c2)OC)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C16H18F3N3O3/c1-10(2)25-14(23)4-5-22-9-20-15(21-22)11-6-12(16(17,18)19)8-13(7-11)24-3/h6-10H,4-5H2,1-3H3

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InChIKey

InChI 1.03QJLVYXNWBWLHFD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate
OpenEye OEToolkits 1.7.6propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate

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PDB entries

Showing all 5 items

PDB-4gmx:
Crystal structure of KPT185 in complex with CRM1-Ran-RanBP1

PDB-6xjp:
Crystal Structure of KPT-185 bound to CRM1 (537-DLTVK-541 to GLCEQ)

PDB-6xjr:
Crystal Structure of KPT-185 bound to CRM1 (E582K, 537-DLTVK-541 to GLCEQ)

PDB-9ogc:
Cryo-EM structure of human exportin-1 conjugated with KPT-185 and bound to human ASB8-ELOB/C

PDB-9ogo:
Crystal Structure of KPT185 in complex with CRM1(EH mutant)-Ran-RanBP1

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