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- ChemComp-59V: 6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 59V
NameName: 6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine
Synonyms: MI-352

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Chemical information

Composition
Formula: C15H12F6N6S2 / Number of atoms: 41 / Formula weight: 454.416 / Formal charge: 0
Others

5ddc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 59V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DDC
History
Create componentAug 27, 2015
Initial releaseJul 6, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 12.01c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)(F)F
CACTVS 3.385FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(F)(F)F)c2c1
OpenEye OEToolkits 1.9.2c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)(F)F)CC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(F)(F)F)c2c1
OpenEye OEToolkits 1.9.2c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)(F)F)CC(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2

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InChIKey

InChI 1.03MNFNLHWFXSXVRM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine
OpenEye OEToolkits 1.9.24-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidine

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PDB entries

Showing all 1 items

PDB-5ddc:
Menin in complex with MI-2-3

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