Chemical Components in the PDB

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1AL : Summary

Code

1AL

One-letter code

X

Molecule name

ALLANTOATE ION

Synonyms

DIUREIDO-ACETATE

Systematic names

ProgramVersionName
ACDLabs 10.04 bis(carbamoylamino)acetate
OpenEye OEToolkits 1.5.0 2,2-bis(aminocarbonylamino)ethanoate

Formula

C4 H7 N4 O4

Formal charge

-1

Molecular weight

175.123 Da

SMILES

TypeProgramVersionDescriptor
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
1AL

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