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TCA : Summary
Code
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TCA
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One-letter code
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X
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Molecule name
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PHENYLETHYLENECARBOXYLIC ACID
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Systematic names
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Formula
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C9 H8 O2
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Formal charge
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0
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Molecular weight
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148.159 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)\C=C\c1ccccc1 |
SMILES
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CACTVS |
3.341 |
OC(=O)C=Cc1ccccc1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C=CC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)\C=C\c1ccccc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)\C=C\C(=O)O |
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IUPAC InChI | InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ |
IUPAC InChI key | WBYWAXJHAXSJNI-VOTSOKGWSA-N |
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wwPDB Information |
Atom count
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19 (11 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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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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