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59M : Summary
Code
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59M
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One-letter code
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X
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Molecule name
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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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Systematic names
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Formula
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C15 H14 F4 N6 S2
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Formal charge
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0
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Molecular weight
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418.435 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c14c(c(ncn1)N2CCN(CC2)c3sc(nn3)CF)cc(CC(F)(F)F)s4 |
SMILES
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CACTVS |
3.385 |
FCc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)CF)CC(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
FCc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)CF)CC(F)(F)F |
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IUPAC InChI | InChI=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 |
IUPAC InChI key | CUBGJWXDIQEMAV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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41 (27 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2015-08-27
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Last modified at
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2020-06-27
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Status
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Released
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Obsoleted
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Not Assigned
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