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RQ4 : Summary
Code ![](/pdbe/static/images/help.png)
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RQ4
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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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6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
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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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C17 H11 F3 N2 O2 S
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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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364.342 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 |
Cc1c(cc(C(O)=O)c(n1)C(F)(F)F)c3scc(c2ccccc2)n3 |
SMILES
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CACTVS |
3.385 |
Cc1nc(c(cc1c2scc(n2)c3ccccc3)C(O)=O)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(cc(c(n1)C(F)(F)F)C(=O)O)c2nc(cs2)c3ccccc3 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1nc(c(cc1c2scc(n2)c3ccccc3)C(O)=O)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(cc(c(n1)C(F)(F)F)C(=O)O)c2nc(cs2)c3ccccc3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H11F3N2O2S/c1-9-11(7-12(16(23)24)14(21-9)17(18,19)20)15-22-13(8-25-15)10-5-3-2-4-6-10/h2-8H,1H3,(H,23,24) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AXBBYZUKIKQBNR-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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2020-02-20
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Last modified at ![](/pdbe/static/images/help.png)
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2020-07-10
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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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