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- ChemComp-59M: 4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2... -

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Basic information

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

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Chemical information

Composition
Formula: C15H14F4N6S2 / Number of atoms: 41 / Formula weight: 418.435 / Formal charge: 0
Others

5dda

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 59M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DDA
History
Create componentAug 27, 2015
Initial releaseSep 9, 2015
Other modificationJun 27, 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 12.01c14c(c(ncn1)N2CCN(CC2)c3sc(nn3)CF)cc(CC(F)(F)F)s4
CACTVS 3.385FCc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
OpenEye OEToolkits 1.9.2c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)CF)CC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FCc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
OpenEye OEToolkits 1.9.2c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)CF)CC(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H14F4N6S2/c16-7-11-22-23-14(27-11)25-3-1-24(2-4-25)12-10-5-9(6-15(17,18)19)26-13(10)21-8-20-12/h5,8H,1-4,6-7H2

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InChIKey

InChI 1.03CUBGJWXDIQEMAV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
OpenEye OEToolkits 1.9.24-[4-[5-(fluoranylmethyl)-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-5dda:
Menin in complex with MI-333

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