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R9J : Summary
Code ![](/pdbe/static/images/help.png)
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R9J
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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-methyl-N-(4-methylphenyl)-L-alanine
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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 H15 N 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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193.242 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 |
c1(ccc(cc1)C)NC(C)(C)C(O)=O |
SMILES
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CACTVS |
3.385 |
Cc1ccc(NC(C)(C)C(O)=O)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ccc(cc1)NC(C)(C)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccc(NC(C)(C)C(O)=O)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ccc(cc1)NC(C)(C)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SDRDMLFVFFTPAW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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29 (14 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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2020-02-10
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Last modified at ![](/pdbe/static/images/help.png)
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2020-05-29
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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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