Chemical Components in the PDB

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OXG : Summary

Code

OXG

One-letter code

X

Molecule name

8-OXOGUANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-1H-purine-6,8-dione
OpenEye OEToolkits 1.5.0 2-amino-1H-purine-6,8-dione

Formula

C5 H3 N5 O2

Formal charge

0

Molecular weight

165.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C2=NC(=O)N=C2N=C(N1)N
SMILES CACTVS 3.341 NC1=NC2=NC(=O)N=C2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 C12=NC(=O)N=C1N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=NC2=NC(=O)N=C2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C12=NC(=O)N=C1N=C(NC2=O)N

IUPAC InChI

InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)

IUPAC InChI key

UBKVUFQGVWHZIR-UHFFFAOYSA-N
OXG

wwPDB Information

Atom count

15 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



OXG : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N9 N N9 N N N 0 1.323 0.0 -1.585
2 C8 C C8 N N N 0 0.256 0.0 -2.401
3 N7 N N7 N N N 0 -0.89 0.0 -1.695
4 C5 C C5 N N N 0 -0.609 0.0 -0.432
5 C6 C C6 N N N 0 -1.373 0.001 0.839
6 O6 O O6 N N N 0 -2.587 0.001 0.849
7 N1 N N1 N N N 0 -0.657 -0.004 1.988
8 C2 C C2 N N N 0 0.702 0.0 1.972
9 N2 N N2 N N N 0 1.349 0.001 3.166
10 N3 N N3 N N N 0 1.437 0.0 0.87
11 C4 C C4 N N N 0 0.887 0.0 -0.333
12 O8 O O8 N N N 0 0.317 0.0 -3.616
13 H1 H H1 N N N 0 -1.122 -0.004 2.838
14 H21 H 1H2 N N N 0 2.319 0.0 3.191
15 H22 H 2H2 N N N 0 0.842 0.005 3.993



OXG : 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 N9 C8 N C sing 1.34 N N
2 N9 C4 N C doub 1.33 N N
3 C8 N7 C N sing 1.35 N N
4 C8 O8 C O doub 1.22 N N
5 N7 C5 N C doub 1.29 N N
6 C5 C6 C C sing 1.48 N N
7 C5 C4 C C sing 1.5 N N
8 C6 O6 C O doub 1.21 N N
9 C6 N1 C N sing 1.35 N N
10 N1 C2 N C sing 1.36 N N
11 N1 H1 N H sing 0.97 N N
12 C2 N2 C N sing 1.36 N N
13 C2 N3 C N doub 1.32 N N
14 N2 H21 N H sing 0.97 N N
15 N2 H22 N H sing 0.97 N N
16 N3 C4 N C sing 1.32 N N



OXG : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
OXG 1hu0 Open in New Window Bound ligand 1 1
OXG 2ogf Open in New Window Bound ligand 4 1