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040 : Summary
Code ![](/pdbe/static/images/help.png)
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040
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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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4-(2-methylphenyl)-2,4-dioxobutanoic acid
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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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C11 H10 O4
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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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206.195 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 |
12.01 |
O=C(c1ccccc1C)CC(=O)C(=O)O |
SMILES
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CACTVS |
3.370 |
Cc1ccccc1C(=O)CC(=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1ccccc1C(=O)CC(=O)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
Cc1ccccc1C(=O)CC(=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1ccccc1C(=O)CC(=O)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H10O4/c1-7-4-2-3-5-8(7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AVVYWVLNDGDANA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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25 (15 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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2011-06-06
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Last modified at ![](/pdbe/static/images/help.png)
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2012-11-02
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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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