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59Q : Summary
Code ![](/pdbe/static/images/help.png)
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59Q
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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4-{4-[5-(difluoromethyl)-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 ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C15 H13 F5 N6 S2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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436.426 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)F |
SMILES
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CACTVS |
3.385 |
FC(F)c1sc(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)C(F)F)CC(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
FC(F)c1sc(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)C(F)F)CC(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H13F5N6S2/c16-10(17)13-23-24-14(28-13)26-3-1-25(2-4-26)11-9-5-8(6-15(18,19)20)27-12(9)22-7-21-11/h5,7,10H,1-4,6H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BWDQNSFITDYIRC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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41 (28 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-08-27
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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