 |
ALA : Summary
Code 
|
ALA
|
One-letter code
|
A
|
Molecule name
|
ALANINE
|
Systematic names
|
|
Formula
|
C3 H7 N O2
|
Formal charge
|
0
|
Molecular weight
|
89.093 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(N)C |
|
SMILES
|
CACTVS |
3.341 |
C[CH](N)C(O)=O |
|
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C(=O)O)N |
|
Canonical SMILES
|
CACTVS |
3.341 |
C[C@H](N)C(O)=O |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@@H](C(=O)O)N |
|
IUPAC InChI | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 |
IUPAC InChI key | QNAYBMKLOCPYGJ-REOHCLBHSA-N |
Is part of |
PSI
, UB2
, R4B
, K7J
, UBY
, X92
, UML
, MHI
, M6M
, INN
, ZYA
, X93
, ZRA
, X94
, OK4
, R4C
, RX4
, HH0
, M6Y
|
|
wwPDB Information |
Atom count
|
13 (6 without Hydrogen)
|
Polymer type
|
Amino Acid
|
Type description
|
L-PEPTIDE LINKING
|
Type code
|
ATOMP
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
|
Last modified at
|
2023-11-03
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
Protein Data Bank 
