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14B : Summary
Code ![](/pdbe/static/images/help.png)
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14B
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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-amino-3,5-dimethylbenzoic 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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C9 H11 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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165.189 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(O)c1cc(cc(c1N)C)C |
SMILES
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CACTVS |
3.370 |
Cc1cc(C)c(N)c(c1)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(c(c(c1)C(=O)O)N)C |
Canonical SMILES
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CACTVS |
3.370 |
Cc1cc(C)c(N)c(c1)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(c(c(c1)C(=O)O)N)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H11NO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GIMYRAQQQBFFFJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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23 (12 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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2012-01-05
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Last modified at ![](/pdbe/static/images/help.png)
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2012-12-07
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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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