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UN1 : Summary
Code 
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UN1
|
One-letter code 
|
X
|
Molecule name 
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2-AMINOHEXANEDIOIC ACID
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Systematic names 
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Formula 
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C6 H11 N O4
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Formal charge 
|
0
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Molecular weight 
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161.156 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)CCCC(N)C(=O)O |
SMILES
|
CACTVS |
3.341 |
N[CH](CCCC(O)=O)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(CC(C(=O)O)N)CC(=O)O |
Canonical SMILES
|
CACTVS |
3.341 |
N[C@@H](CCCC(O)=O)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(C[C@@H](C(=O)O)N)CC(=O)O |
|
IUPAC InChI  | InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 |
IUPAC InChI key  | OYIFNHCXNCRBQI-BYPYZUCNSA-N |
|
wwPDB Information |
Atom count 
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22 (11 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 
|
ATOMP
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Is modified 
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Yes
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Standard parent 
|
UNK
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Defined at 
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2002-06-19
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Last modified at 
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2011-06-04
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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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