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54D : Summary
Code ![](/pdbe/static/images/help.png)
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54D
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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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methyl thiophene-2-carboxylate
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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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C6 H6 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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142.176 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=C(OC)c1sccc1 |
SMILES
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CACTVS |
3.341 |
COC(=O)c1sccc1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COC(=O)c1cccs1 |
Canonical SMILES
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CACTVS |
3.341 |
COC(=O)c1sccc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COC(=O)c1cccs1 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PGBFYLVIMDQYMS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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15 (9 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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2008-05-23
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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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