Chemical Components in the PDB

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BR8 : Summary

Code

BR8

One-letter code

X

Molecule name

BARBITURIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 pyrimidine-2,4,6(1H,3H,5H)-trione
OpenEye OEToolkits 1.9.2 1,3-diazinane-2,4,6-trione

Formula

C4 H4 N2 O3

Formal charge

0

Molecular weight

128.086 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)NC(=O)C1
SMILES CACTVS 3.385 O=C1CC(=O)NC(=O)N1
SMILES OpenEye OEToolkits 1.9.2 C1C(=O)NC(=O)NC1=O
Canonical SMILES CACTVS 3.385 O=C1CC(=O)NC(=O)N1
Canonical SMILES OpenEye OEToolkits 1.9.2 C1C(=O)NC(=O)NC1=O

IUPAC InChI

InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

IUPAC InChI key

HNYOPLTXPVRDBG-UHFFFAOYSA-N
BR8

wwPDB Information

Atom count

13 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



BR8 : Atoms of Molecule

Total Number of Atoms: 13
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N N N 0 0.0 -1.295 0.0
2 C4 C C4 N N N 0 -1.288 0.671 0.0
3 C5 C C5 N N N 0 0.0 1.472 0.0
4 C6 C C6 N N N 0 1.288 0.671 0.0
5 H1 H H1 N N N 0 1.996 -1.209 0.0040
6 H3 H H3 N N N 0 -1.996 -1.209 0.0
7 H51C H H51C N N N 0 0.0 2.114 -0.881
8 H52C H H52C N N N 0 0.0 2.114 0.881
9 N1 N N1 N N N 0 1.186 -0.675 0.0
10 N3 N N3 N N N 0 -1.186 -0.675 0.0
11 O2 O O2 N N N 0 0.0 -2.51 0.0
12 O4 O O4 N N N 0 -2.369 1.219 0.0
13 O8 O O8 N N N 0 2.369 1.219 0.0



BR8 : Chemical Bonds

Total Number of Bonds: 13
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C sing 1.34 N N
2 N1 C6 N C sing 1.35 N N
3 C2 O2 C O doub 1.22 N N
4 C2 N3 C N sing 1.34 N N
5 N3 C4 N C sing 1.35 N N
6 C4 O4 C O doub 1.21 N N
7 C4 C5 C C sing 1.52 N N
8 C5 C6 C C sing 1.52 N N
9 C6 O8 C O doub 1.21 N N
10 N1 H1 N H sing 0.97 N N
11 N3 H3 N H sing 0.97 N N
12 C5 H51C C H sing 1.09 N N
13 C5 H52C C H sing 1.09 N N



BR8 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
BR8 4bvt Open in New Window Bound ligand 2 1
BR8 4nq3 Open in New Window Bound ligand 3 1