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T03 : Summary
Code ![](/pdbe/static/images/help.png)
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T03
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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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3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
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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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C9 H8 F N3 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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209.243 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
Fc1ccc(CSc2[nH]cnn2)cc1 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cc(ccc1CSc2[nH]cnn2)F |
Canonical SMILES
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CACTVS |
3.352 |
Fc1ccc(CSc2[nH]cnn2)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cc(ccc1CSc2[nH]cnn2)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H8FN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XLRSDRUBTQOPEY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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22 (14 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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2009-09-01
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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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