Chemical Components in the PDB

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R2U : Summary

Code

R2U

One-letter code

X

Molecule name

Ru2-(OH)6 cluster

Systematic names

Not Assigned

Formula

H6 O6 Ru2

Formal charge

0

Molecular weight

304.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[Ru](O)(O)[Ru](O)(O)O
SMILES OpenEye OEToolkits 3.1.0.0 O[Ru](O)(O)[Ru](O)(O)O
Canonical SMILES CACTVS 3.385 O[Ru](O)(O)[Ru](O)(O)O
Canonical SMILES OpenEye OEToolkits 3.1.0.0 O[Ru](O)(O)[Ru](O)(O)O

IUPAC InChI

InChI=1S/6H2O.2Ru/h6*1H2;;/q;;;;;;2*+3/p-6

IUPAC InChI key

AOQXTNLYRQGSLC-UHFFFAOYSA-H
R2U

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-22

Last modified at

2023-06-23

Status

Released

Obsoleted

Not Assigned



R2U : Atoms of Molecule

Total Number of Atoms: 14
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O3 O O1 N N N 0 -1.83 0.851 1.509
2 O4 O O2 N N N 0 1.83 -0.856 1.506
3 O5 O O3 N N N 0 -1.81 -1.749 0.002
4 O6 O O4 N N N 0 1.81 1.749 0.008
5 O7 O O5 N N N 0 -1.83 0.856 -1.496
6 O8 O O6 N N N 0 1.83 -0.851 -1.498
7 RU1 RU RU1 N N N 0 -1.21 -0.009 0.005
8 RU2 RU RU2 N N N 0 1.21 0.009 0.005
9 H1 H H1 N N N 0 -1.552 1.775 1.576
10 H2 H H2 N N N 0 1.551 -1.78 1.571
11 H3 H H3 N N N 0 -1.521 -2.263 -0.764
12 H4 H H4 N N N 0 1.521 2.266 -0.756
13 H5 H H5 N N N 0 -2.794 0.887 -1.562
14 H6 H H6 N N N 0 2.794 -0.882 -1.565



R2U : 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 O3 RU1 O RU sing 1.84 N N
2 O4 RU2 O RU sing 1.84 N N
3 RU1 O5 RU O sing 1.84 N N
4 RU1 RU2 RU RU sing 2.42 N N
5 RU1 O7 RU O sing 1.84 N N
6 RU2 O6 RU O sing 1.84 N N
7 RU2 O8 RU O sing 1.84 N N
8 O3 H1 O H sing 0.97 N N
9 O4 H2 O H sing 0.97 N N
10 O5 H3 O H sing 0.97 N N
11 O6 H4 O H sing 0.97 N N
12 O7 H5 O H sing 0.97 N N
13 O8 H6 O H sing 0.97 N N



R2U : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
R2U 8bpu Open in New Window Bound ligand 2 1
R2U 8bqm Open in New Window Bound ligand 4 1