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K94 : Summary
Code ![](/pdbe/static/images/help.png)
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K94
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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-(difluoromethyl)-L-leucine
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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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C7 H13 F2 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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181.18 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)C(N)CC(C)(C)C(F)F |
SMILES
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CACTVS |
3.385 |
CC(C)(C[CH](N)C(O)=O)C(F)F |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(CC(C(=O)O)N)C(F)F |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C[C@H](N)C(O)=O)C(F)F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(C[C@@H](C(=O)O)N)C(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HRFIMCJTDKEPPV-BYPYZUCNSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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25 (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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2018-11-12
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Last modified at ![](/pdbe/static/images/help.png)
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2019-04-05
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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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