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- ChemComp-V6A: selinexor, bound form -

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Basic information

EntryDatabase: PDB chemical components / ID: V6A
NameName: selinexor, bound form
Synonyms: 3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide

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Chemical information

Composition
Formula: C17H13F6N7O / Number of atoms: 44 / Formula weight: 445.322 / Formal charge: 0
Others

6xjs

Type: non-polymer / PDB classification: HETAIN / Three letter code: V6A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XJS
History
Create componentJul 6, 2020
Initial releaseJan 27, 2021
Modify synonymsMar 13, 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 12.01c3n(CCC(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n3
CACTVS 3.385FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NNc3cnccn3)n2
OpenEye OEToolkits 2.0.7c1cnc(cn1)NNC(=O)CCn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NNc3cnccn3)n2
OpenEye OEToolkits 2.0.7c1cnc(cn1)NNC(=O)CCn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H13F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2,(H,25,27)(H,28,31)

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InChIKey

InChI 1.03SRMSVLNNUIPUGA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide
OpenEye OEToolkits 2.0.73-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-~{N}'-pyrazin-2-yl-propanehydrazide

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PDB entries

Showing all 5 items

PDB-6xjs:
Crystal Structure of KPT-330 bound to CRM1 (E582K, 537-DLTVK-541 to GLCEQ)

PDB-7l5e:
Crystal Structure of KPT-330 bound to CRM1 (537-DLTVK-541 to GLCEQ)

PDB-9oga:
Cryo-EM structure of human full-length XPO1 conjugated with selinexor

PDB-9ogb:
Cryo-EM structure of human exportin-1 conjugated with selinexor and bound to yeast RAN-GTP and human ASB8-ELOB/C

PDB-9ogd:
Cryo-EM structure of human exportin-1 conjugated with selinexor and bound to human ASB8(R197A)-ELOB/C

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