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ACB : Summary
Code 
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ACB
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One-letter code 
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D
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Molecule name 
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3-METHYL-BETA-D-ASPARTIC ACID
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Synonyms 
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(3S)-3-methyl-D-aspartic acid
D-METHYL ASPARTIC ACID
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Systematic names 
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Formula 
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C5 H9 N O4
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Formal charge 
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0
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Molecular weight 
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147.129 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(N)C(C(=O)O)C |
SMILES
|
CACTVS |
3.370 |
C[CH]([CH](N)C(O)=O)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
CC(C(C(=O)O)N)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
C[C@@H]([C@@H](N)C(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
C[C@@H]([C@H](C(=O)O)N)C(=O)O |
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IUPAC InChI  | InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1 |
IUPAC InChI key  | LXRUAYBIUSUULX-STHAYSLISA-N |
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wwPDB Information |
Atom count 
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19 (10 without Hydrogen)
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Polymer type 
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Amino Acid
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Type description 
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D-beta-peptide, C-gamma 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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1999-07-08
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Last modified at 
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2020-06-17
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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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