|
28J : Summary
Code
|
28J
|
One-letter code
|
X
|
Molecule name
|
D-alloisoleucine
|
Systematic names
|
|
Formula
|
C6 H13 N O2
|
Formal charge
|
0
|
Molecular weight
|
131.173 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C(N)C(C)CC |
SMILES
|
CACTVS |
3.385 |
CC[CH](C)[CH](N)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCC(C)C(C(=O)O)N |
Canonical SMILES
|
CACTVS |
3.385 |
CC[C@H](C)[C@@H](N)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC[C@H](C)[C@H](C(=O)O)N |
|
IUPAC InChI | InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1 |
IUPAC InChI key | AGPKZVBTJJNPAG-CRCLSJGQSA-N |
|
wwPDB Information |
Atom count
|
22 (9 without Hydrogen)
|
Polymer type
|
Amino Acid
|
Type description
|
D-PEPTIDE LINKING
|
Type code
|
ATOMP
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2013-09-10
|
Last modified at
|
2023-11-03
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|