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9KL : Summary
Code ![](/pdbe/static/images/help.png)
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9KL
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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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(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic 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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C16 H14 O3
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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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254.281 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 |
c1cc(C(C)C(=O)O)cc(c1)C(=O)c2ccccc2 |
SMILES
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CACTVS |
3.385 |
C[CH](C(O)=O)c1cccc(c1)C(=O)c2ccccc2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](C(O)=O)c1cccc(c1)C(=O)c2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DKYWVDODHFEZIM-NSHDSACASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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33 (19 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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2018-05-21
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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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