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TRA : Summary
Code
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TRA
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One-letter code
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X
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Molecule name
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ACONITATE ION
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Systematic names
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Formula
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C6 H3 O6
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Formal charge
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-3
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Molecular weight
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171.084 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
[O-]C(=O)CC(=C\C([O-])=O)/C(=O)[O-] |
SMILES
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CACTVS |
3.341 |
[O-]C(=O)CC(=CC([O-])=O)C([O-])=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(C(=CC(=O)[O-])C(=O)[O-])C(=O)[O-] |
Canonical SMILES
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CACTVS |
3.341 |
[O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C(/C(=C\C(=O)[O-])/C(=O)[O-])C(=O)[O-] |
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IUPAC InChI | InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+ |
IUPAC InChI key | GTZCVFVGUGFEME-HNQUOIGGSA-K |
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wwPDB Information |
Atom count
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15 (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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HETAI
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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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1999-07-08
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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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