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4SX : Summary
Code
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4SX
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One-letter code
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X
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Molecule name
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3,4-dihydroxybenzenesulfonic acid
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Systematic names
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Formula
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C6 H6 O5 S
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Formal charge
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0
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Molecular weight
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190.174 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(c1cc(c(cc1)O)O)(O)=O |
SMILES
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CACTVS |
3.385 |
Oc1ccc(cc1O)[S](O)(=O)=O |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1cc(c(cc1S(=O)(=O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
Oc1ccc(cc1O)[S](O)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1cc(c(cc1S(=O)(=O)O)O)O |
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IUPAC InChI | InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11) |
IUPAC InChI key | LTPDITOEDOAWRU-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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18 (12 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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2015-04-07
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Last modified at
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2015-08-21
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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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