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5TS : Summary
Code ![](/pdbe/static/images/help.png)
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5TS
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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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5-(1,2-oxazol-5-yl)thiophene-2-sulfonic 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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C7 H5 N O4 S2
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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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231.249 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 |
O=S(=O)(O)c2sc(c1oncc1)cc2 |
SMILES
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CACTVS |
3.370 |
O[S](=O)(=O)c1sc(cc1)c2oncc2 |
SMILES
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OpenEye OEToolkits |
1.7.2 |
c1cc(sc1c2ccno2)S(=O)(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
O[S](=O)(=O)c1sc(cc1)c2oncc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
c1cc(sc1c2ccno2)S(=O)(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H5NO4S2/c9-14(10,11)7-2-1-6(13-7)5-3-4-8-12-5/h1-4H,(H,9,10,11) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YJKUMLQWMFTFKD-UHFFFAOYSA-N |
Is part of ![](/pdbe/static/images/help.png) |
AF8
, F71
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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19 (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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2011-06-07
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Last modified at ![](/pdbe/static/images/help.png)
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2012-06-01
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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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