Chemical Components in the PDB

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URN : Summary

Code

URN

One-letter code

X

Molecule name

5,6-DIAMINOPYRIMIDINE-2,4(1H,3H)-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 5,6-diaminopyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 5,6-diamino-1H-pyrimidine-2,4-dione

Formula

C4 H6 N4 O2

Formal charge

0

Molecular weight

142.116 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(N)=C(N)C(=O)N1
SMILES CACTVS 3.341 NC1=C(N)C(=O)NC(=O)N1
SMILES OpenEye OEToolkits 1.5.0 C1(=C(NC(=O)NC1=O)N)N
Canonical SMILES CACTVS 3.341 NC1=C(N)C(=O)NC(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1(=C(NC(=O)NC1=O)N)N

IUPAC InChI

InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)

IUPAC InChI key

BBTNLADSUVOPPN-UHFFFAOYSA-N
URN

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



URN : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O4 O O4 N N N 0 0.739 -2.365 0.001
2 C4 C C4 N Y N 0 0.249 -1.249 0.0
3 N3 N N3 N Y N 0 -1.09 -1.096 -0.001
4 C5 C C5 N Y N 0 1.077 -0.112 -0.001
5 N5 N N5 N N N 0 2.485 -0.25 0.0
6 C6 C C6 N Y N 0 0.501 1.129 -0.001
7 N6 N N6 N N N 0 1.286 2.26 -0.001
8 N1 N N1 N Y N 0 -0.871 1.236 0.004
9 C2 C C2 N Y N 0 -1.64 0.132 -0.001
10 O2 O O2 N N N 0 -2.85 0.245 -0.001
11 HN3 H HN3 N N N 0 -1.663 -1.879 -0.001
12 HN51 H 1HN5 N N N 0 3.05 0.539 0.0
13 HN52 H 2HN5 N N N 0 2.886 -1.133 0.001
14 HN61 H 1HN6 N N N 0 2.253 2.179 0.0
15 HN62 H 2HN6 N N N 0 0.873 3.137 -0.005
16 HN1 H HN1 N N N 0 -1.286 2.113 0.004



URN : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O4 C4 O C doub 1.22 N N
2 C4 N3 C N sing 1.35 N Y
3 C4 C5 C C sing 1.41 N Y
4 N3 C2 N C sing 1.35 N Y
5 N3 HN3 N H sing 0.97 N N
6 C5 N5 C N sing 1.41 N N
7 C5 C6 C C doub 1.37 N Y
8 N5 HN51 N H sing 0.97 N N
9 N5 HN52 N H sing 0.97 N N
10 C6 N6 C N sing 1.38 N N
11 C6 N1 C N sing 1.38 N Y
12 N6 HN61 N H sing 0.97 N N
13 N6 HN62 N H sing 0.97 N N
14 N1 C2 N C sing 1.35 N Y
15 N1 HN1 N H sing 0.97 N N
16 C2 O2 C O doub 1.22 N N



URN : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
URN 1ws2 Open in New Window Bound ligand 4 1
URN 2h0j Open in New Window Bound ligand 1 1