Chemical Components in the PDB

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RUD : Summary

Code

RUD

One-letter code

X

Molecule name

[ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(4-methylphenyl)propanoic acid - dichloro(1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]dec-7-yl)ruthenium (1:1)

Formula

C16 H24 Cl2 N3 O2 P Ru

Formal charge

0

Molecular weight

493.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [Ru](P13CN2CN(C1)CN(C2)C3)(Cl)Cl.c1(C)ccc(cc1)CCC(=O)O
SMILES CACTVS 3.385 Cc1ccc(CCC(O)=O)cc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4
SMILES OpenEye OEToolkits 2.0.4 Cc1ccc(cc1)CCC(=O)O.C1N2CN3CN1C[P](C2)(C3)[Ru](Cl)Cl
Canonical SMILES CACTVS 3.385 Cc1ccc(CCC(O)=O)cc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1ccc(cc1)CCC(=O)O.C1N2CN3CN1C[P](C2)(C3)[Ru](Cl)Cl

IUPAC InChI

InChI=1S/C10H12O2.C6H12N3P.2ClH.Ru/c1-8-2-4-9(5-3-8)6-7-10(11)12;1-7-2-9-3-8(1)5-10(4-7)6-9;;;/h2-5H,6-7H2,1H3,(H,11,12);1-6H2;2*1H;/q;;;;+1/p-1

IUPAC InChI key

UZIJOIXYBLAWLW-UHFFFAOYSA-M
RUD

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-21

Last modified at

2017-10-06

Status

Released

Obsoleted

Not Assigned