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JKE : Summary
Code
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JKE
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One-letter code
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X
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Molecule name
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2-sulfanylbenzoic acid
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Systematic names
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Formula
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C7 H6 O2 S
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Formal charge
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0
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Molecular weight
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154.186 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)c1ccccc1S |
SMILES
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CACTVS |
3.370 |
OC(=O)c1ccccc1S |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(c(c1)C(=O)O)S |
Canonical SMILES
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CACTVS |
3.370 |
OC(=O)c1ccccc1S |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(c(c1)C(=O)O)S |
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IUPAC InChI | InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9) |
IUPAC InChI key | NBOMNTLFRHMDEZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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16 (10 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2010-12-20
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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