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78Z : Summary
Code ![](/pdbe/static/images/help.png)
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78Z
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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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2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
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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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C14 H11 F5 N6
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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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358.269 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 |
Cc1cc(n2c(n1)nc(C(C)(F)F)n2)Nc3ccc(C(F)(F)F)nc3 |
SMILES
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CACTVS |
3.385 |
Cc1cc(Nc2ccc(nc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(nc3)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cc(Nc2ccc(nc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(nc3)C(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H11F5N6/c1-7-5-10(22-8-3-4-9(20-6-8)14(17,18)19)25-12(21-7)23-11(24-25)13(2,15)16/h3-6,22H,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HDLFZCDEGAWEFX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (25 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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2016-09-13
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Last modified at ![](/pdbe/static/images/help.png)
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2016-09-23
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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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