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AEI : Summary
Code ![](/pdbe/static/images/help.png)
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AEI
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One-letter code ![](/pdbe/static/images/help.png)
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D
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Molecule name ![](/pdbe/static/images/help.png)
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THREONINE-ASPARTIC ESTER
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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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C8 H14 N2 O6
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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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234.207 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 |
NC(C(=O)O)C(C)OC(=O)CC(N)C(=O)O |
SMILES
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CACTVS |
3.385 |
C[CH](OC(=O)C[CH](N)C(O)=O)[CH](N)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C(C(=O)O)N)OC(=O)CC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](OC(=O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@H]([C@@H](C(=O)O)N)OC(=O)C[C@@H](C(=O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H14N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-4,6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,6+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YWWVQWYBVSCACV-IWGUZYHVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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30 (16 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Amino Acid
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Type description ![](/pdbe/static/images/help.png)
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L-PEPTIDE LINKING
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Type code ![](/pdbe/static/images/help.png)
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ATOMP
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Is modified ![](/pdbe/static/images/help.png)
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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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THR
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Defined at ![](/pdbe/static/images/help.png)
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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2022-12-31
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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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