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431 : Summary
Code ![](/pdbe/static/images/help.png)
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431
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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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2-(4-methylphenyl)-4H-chromen-4-one
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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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C16 H12 O2
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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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236.265 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=C1c3c(OC(=C1)c2ccc(cc2)C)cccc3 |
SMILES
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CACTVS |
3.370 |
Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2 |
Canonical SMILES
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CACTVS |
3.370 |
Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OPHKKQQCOYMLPW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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30 (18 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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2012-10-19
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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