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



1AL : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 1.921 0.975 -0.082
2 O2 O O2 N N N 0 1.607 1.487 0.975
3 N3 N N3 N N N 0 3.006 1.416 -0.748
4 N4 N N4 N N N 0 1.183 -0.032 -0.589
5 C5 C C5 N N N 0 0.0010 -2.019 0.151
6 O6 O O6 N N N -1 -0.31 -2.667 -0.901
7 O7 O O7 N N N 0 0.311 -2.645 1.218
8 C8 C C8 N N N 0 0.0020 -0.512 0.135
9 C9 C C9 N N N 0 -1.92 0.98 0.0080
10 O10 O O10 N N N 0 -1.556 1.491 1.049
11 N11 N N11 N N N 0 -3.034 1.424 -0.607
12 N12 N N12 N N N 0 -1.209 -0.029 -0.533
13 HN31 H 1HN3 N N N 0 3.537 2.141 -0.384
14 HN32 H 2HN3 N N N 0 3.259 1.006 -1.59
15 HN4 H HN4 N N N 0 1.433 -0.44 -1.433
16 H8 H H8 N N N 0 0.027 -0.137 1.158
17 H111 H 1H11 N N N 0 -3.325 1.017 -1.438
18 H112 H 2H11 N N N 0 -3.546 2.15 -0.218
19 H12 H H12 N N N 0 -1.5 -0.437 -1.364



1AL : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O2 C O doub 1.22 N N
2 C1 N3 C N sing 1.35 N N
3 C1 N4 C N sing 1.35 N N
4 N3 HN31 N H sing 0.97 N N
5 N3 HN32 N H sing 0.97 N N
6 N4 C8 N C sing 1.47 N N
7 N4 HN4 N H sing 0.97 N N
8 C5 O6 C O sing 1.27 N N
9 C5 O7 C O doub 1.28 N N
10 C5 C8 C C sing 1.51 N N
11 C8 N12 C N sing 1.46 N N
12 C8 H8 C H sing 1.09 N N
13 C9 O10 C O doub 1.22 N N
14 C9 N11 C N sing 1.35 N N
15 C9 N12 C N sing 1.35 N N
16 N11 H111 N H sing 0.97 N N
17 N11 H112 N H sing 0.97 N N
18 N12 H12 N H sing 0.97 N N



1AL : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
1AL 1z2l Open in New Window Bound ligand 1 1
1AL 2yzc Open in New Window Bound ligand 8 1
1AL 4pxd Open in New Window Bound ligand 2 1