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- ChemComp-D29: (Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: D29
NameName: (Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol

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Chemical information

Composition
Formula: C13H11F6NOS2 / Number of atoms: 34 / Formula weight: 375.353 / Formal charge: 0
Others

5zpu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D29 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZPU
History
Create componentApr 25, 2018
Initial releaseApr 17, 2019
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

ACDLabs 12.01FC(F)(F)c1cc(S(=O)[C@H]=[C@H]CC\N=C/S)cc(c1)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cc(cc(c1)C(F)(F)F)[S](=O)C=CCCN=CS
OpenEye OEToolkits 2.0.6c1c(cc(cc1C(F)(F)F)S(=O)C=CCCN=CS)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(cc(c1)C(F)(F)F)[S@](=O)/C=C/CCN=CS
OpenEye OEToolkits 2.0.6c1c(cc(cc1C(F)(F)F)S(=O)/C=C/CC/N=C\S)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C13H11F6NOS2/c14-12(15,16)9-5-10(13(17,18)19)7-11(6-9)23(21)4-2-1-3-20-8-22/h2,4-8H,1,3H2,(H,20,22)/b4-2+/t23-/m1/s1

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InChIKey

InChI 1.03LCTALRIGMZILGK-KFVKGYIZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol
OpenEye OEToolkits 2.0.6(1~{Z})-~{N}-[(~{E})-4-[3,5-bis(trifluoromethyl)phenyl]sulfinylbut-3-enyl]methanimidothioic acid

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PDB entries

Showing all 1 items

PDB-5zpu:
LFS829 in complex with CRM1-Ran-RanBP1

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