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A21 : Summary
Code ![](/pdbe/static/images/help.png)
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A21
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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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(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
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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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C13 H12 F4 N2 O 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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320.306 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 |
10.04 |
O=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2F)C |
SMILES
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CACTVS |
3.341 |
C[CH](NC1=NC(=O)[C](C)(S1)C(F)(F)F)c2ccccc2F |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(c1ccccc1F)NC2=NC(=O)C(S2)(C)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H](c1ccccc1F)NC2=NC(=O)[C@@](S2)(C)C(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KNHNFKZUNFPPQE-MADCSZMMSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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33 (21 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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2008-01-21
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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