|
85G : Summary
Code
|
85G
|
One-letter code
|
X
|
Molecule name
|
N-ethyl-L-glutamine
|
Systematic names
|
|
Formula
|
C7 H14 N2 O3
|
Formal charge
|
0
|
Molecular weight
|
174.198 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
NC(C(O)=O)CCC(NCC)=O |
SMILES
|
CACTVS |
3.385 |
CCNC(=O)CC[CH](N)C(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCNC(=O)CCC(C(=O)O)N |
Canonical SMILES
|
CACTVS |
3.385 |
CCNC(=O)CC[C@H](N)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCNC(=O)CC[C@@H](C(=O)O)N |
|
IUPAC InChI | InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 |
IUPAC InChI key | DATAGRPVKZEWHA-YFKPBYRVSA-N |
|
wwPDB Information |
Atom count
|
26 (12 without Hydrogen)
|
Polymer type
|
Amino Acid
|
Type description
|
L-peptide linking
|
Type code
|
ATOMP
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2017-01-05
|
Last modified at
|
2023-11-03
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|