Chemical Components in the PDB

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HRU : Summary

Code

HRU

One-letter code

X

Molecule name

(ethane-1,2-diamine-kappa~2~N,N')[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)cyclohexane-1,2,3,4,5,6-hexayl]ruthenium

Systematic names

ProgramVersionName
ACDLabs 12.01 (ethane-1,2-diamine-kappa~2~N,N')[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)cyclohexane-1,2,3,4,5,6-hexayl]ruthenium

Formula

C12 H22 N2 Ru

Formal charge

0

Molecular weight

295.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C7[NH2+][Ru]65432(C1C6C5(C4C3C12C(C)C)C)[NH2+]C7
SMILES CACTVS 3.370 [Ru]|1|2|3|4|5|6(|NCCN|1)|C7C|2C|3(C|4C|5C|67C)C(C)C
SMILES OpenEye OEToolkits 1.7.6 CC(C)C12C3[Ru]14567(C3C4(C5C62)C)[NH2+]CC[NH2+]7
Canonical SMILES CACTVS 3.370 [Ru]|1|2|3|4|5|6(|NCCN|1)|C7C|2C|3(C|4C|5C|67C)C(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C12C3[Ru]14567(C3C4(C5C62)C)[NH2+]CC[NH2+]7

IUPAC InChI

InChI=1S/C10H14.C2H8N2.Ru/c1-8(2)10-6-4-9(3)5-7-10;3-1-2-4;/h4-8H,1-3H3;1-4H2;/q;;

IUPAC InChI key

ONRAUXPVDLKQOB-UHFFFAOYSA-N
HRU

wwPDB Information

Atom count

37 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-03

Last modified at

2014-03-21

Status

Released

Obsoleted

Not Assigned