|
IAS : Summary
Code
|
IAS
|
One-letter code
|
D
|
Molecule name
|
BETA-L-ASPARTIC ACID
|
Synonyms
|
L-aspartic acid
|
Systematic names
|
|
Formula
|
C4 H7 N O4
|
Formal charge
|
0
|
Molecular weight
|
133.103 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)CC(N)C(=O)O |
SMILES
|
CACTVS |
3.370 |
N[CH](CC(O)=O)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
C(C(C(=O)O)N)C(=O)O |
Canonical SMILES
|
CACTVS |
3.370 |
N[C@@H](CC(O)=O)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
C([C@@H](C(=O)O)N)C(=O)O |
|
IUPAC InChI | InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 |
IUPAC InChI key | CKLJMWTZIZZHCS-REOHCLBHSA-N |
|
wwPDB Information |
Atom count
|
16 (9 without Hydrogen)
|
Polymer type
|
Amino Acid
|
Type description
|
L-beta-peptide, C-gamma linking
|
Type code
|
ATOMP
|
Is modified
|
Yes
|
Standard parent
|
ASP
|
Defined at
|
1999-07-08
|
Last modified at
|
2023-11-03
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|