|
1AL : Summary
Code
|
1AL
|
One-letter code
|
X
|
Molecule name
|
ALLANTOATE ION
|
Systematic names
|
|
Formula
|
C4 H7 N4 O4
|
Formal charge
|
-1
|
Molecular weight
|
175.123 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(NC(C([O-])=O)NC(=O)N)N |
SMILES
|
CACTVS |
3.341 |
NC(=O)NC(NC(N)=O)C([O-])=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(C(=O)[O-])(NC(=O)N)NC(=O)N |
Canonical SMILES
|
CACTVS |
3.341 |
NC(=O)NC(NC(N)=O)C([O-])=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(C(=O)[O-])(NC(=O)N)NC(=O)N |
|
IUPAC InChI | InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1 |
IUPAC InChI key | NUCLJNSWZCHRKL-UHFFFAOYSA-M |
|
wwPDB Information |
Atom count
|
19 (12 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2005-03-16
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|