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817 : Summary
Code ![](/pdbe/static/images/help.png)
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817
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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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1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE
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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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C10 H11 F3 N4 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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276.281 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 |
FC(F)(F)c1cccc(c1)CSC(=[N@H])NC(=[N@H])N |
SMILES
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CACTVS |
3.341 |
NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]N=C(N)NC(=N[H])SCc1cccc(c1)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.341 |
NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]/N=C(\N)/N/C(=N/[H])/SCc1cccc(c1)C(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DWJNPCRXBNWCJC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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29 (18 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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2005-08-29
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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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