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- ChemComp-59K: 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 59K
NameName: 4-[4-(5-methyl-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: C15H15F3N6S2 / Number of atoms: 41 / Formula weight: 400.445 / Formal charge: 0
Others

5dd9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 59K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DD9
History
Create componentAug 27, 2015
Initial releaseSep 9, 2015
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
CACTVS 3.385Cc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
OpenEye OEToolkits 1.9.2Cc1nnc(s1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
OpenEye OEToolkits 1.9.2Cc1nnc(s1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H15F3N6S2/c1-9-21-22-14(25-9)24-4-2-23(3-5-24)12-11-6-10(7-15(16,17)18)26-13(11)20-8-19-12/h6,8H,2-5,7H2,1H3

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InChIKey

InChI 1.03WDNNGANTDITWSR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[4-(5-methyl-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-methyl-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-5dd9:
Menin in complex with MI-326

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