Chemical Components in the PDB

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RU7 : Summary

Code

RU7

One-letter code

X

Molecule name

PARA-CYMENE RUTHENIUM CHLORIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 dichloro[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium
OpenEye/Lexichem 1.4 dichlororuthenium; 1-methyl-4-[(2R)-propan-2-yl]benzene

Formula

C10 H14 Cl2 Ru

Formal charge

0

Molecular weight

306.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cl[Ru]65432(Cl)C1=C6C5(=C4C3=C12C(C)C)C
SMILES CACTVS 3.370 CC(C)C|12=C3|[Ru]|4|5|6|1(Cl)(Cl)|C(=C2|4)C|5(=C3|6)C
SMILES OpenEye OEToolkits 1.7.6 CC(C)C12=[CH]3[Ru]1456([CH]2=[CH]4C5(=[CH]63)C)(Cl)Cl
Canonical SMILES CACTVS 3.370 CC(C)C|12=C3|[Ru]|4|5|6|1(Cl)(Cl)|C(=C2|4)C|5(=C3|6)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C12=[CH]3[Ru]1456([CH]2=[CH]4C5(=[CH]63)C)(Cl)Cl

IUPAC InChI

InChI=1S/C10H14.2ClH.Ru/c1-8(2)10-6-4-9(3)5-7-10;;;/h4-8H,1-3H3;2*1H;/q;;;+2/p-2

IUPAC InChI key

UCXDWSTYBSBFFB-UHFFFAOYSA-L
RU7

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-13

Last modified at

2013-03-25

Status

Released

Obsoleted

Not Assigned