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KKD : Summary
Code 
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KKD
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One-letter code 
|
D
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Molecule name 
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N-acetyl-L-aspartic acid
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Systematic names 
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Formula 
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C6 H9 N O5
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Formal charge 
|
0
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Molecular weight 
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175.139 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N(C(C)=O)C(C(=O)O)CC(=O)O |
SMILES
|
CACTVS |
3.385 |
CC(=O)N[CH](CC(O)=O)C(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(=O)NC(CC(=O)O)C(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
CC(=O)N[C@@H](CC(O)=O)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(=O)N[C@@H](CC(=O)O)C(=O)O |
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IUPAC InChI  | InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 |
IUPAC InChI key  | OTCCIMWXFLJLIA-BYPYZUCNSA-N |
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wwPDB Information |
Atom count 
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21 (12 without Hydrogen)
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Polymer type 
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Amino Acid
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Type description 
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L-peptide linking
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Type code 
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ATOMP
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Is modified 
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Yes
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Standard parent 
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ASP
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Defined at 
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2018-12-19
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Last modified at 
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2020-01-24
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Status 
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Released
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Obsoleted 
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Not Assigned
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