Chemical Components in the PDB

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SRX : Summary

Code

SRX

One-letter code

X

Molecule name

chloro{N-[di(pyridin-2-yl-kappaN)methyl]-4-sulfamoylbenzamide}[(1,2,3,4,5,6-eta)-(1R,2R,3R,4S,5S,6S)-1,2,3,4,5,6-hexamethylcyclohexane-1,2,3,4,5,6-hexayl]ruthenium(2+)

Systematic names

ProgramVersionName
ACDLabs 12.01 chloro{N-[di(pyridin-2-yl-kappaN)methyl]-4-sulfamoylbenzamide}[(1,2,3,4,5,6-eta)-(1R,2R,3R,4S,5S,6S)-1,2,3,4,5,6-hexamethylcyclohexane-1,2,3,4,5,6-hexayl]ruthenium(2+)

Formula

C30 H34 Cl N4 O3 Ru S

Formal charge

2

Molecular weight

667.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1ccc(cc1)C(=O)NC4c2[n+](cccc2)[Ru]%10%109876([n+]3ccccc34)C5(C%10(C9(C8(C7(C)C56C)C)C)C)C
SMILES CACTVS 3.370 CC1|2C|3(C)C|4(C)C|5(C)C|6(C)C1(C)|[Ru]7|2|3|4|5|6(Cl)[n+]8ccccc8[CH](NC(=O)c9ccc(cc9)[S](N)(=O)=O)c%10cccc[n+]7%10
SMILES OpenEye OEToolkits 1.7.2 CC12C3([Ru]14567(C2(C4(C5(C63C)C)C)C)([n+]8ccccc8C(c9[n+]7cccc9)NC(=O)c1ccc(cc1)S(=O)(=O)N)Cl)C
Canonical SMILES CACTVS 3.370 CC1|2C|3(C)C|4(C)C|5(C)C|6(C)C1(C)|[Ru]7|2|3|4|5|6(Cl)[n+]8ccccc8[C@H](NC(=O)c9ccc(cc9)[S](N)(=O)=O)c%10cccc[n+]7%10
Canonical SMILES OpenEye OEToolkits 1.7.2 CC12C3([Ru]14567(C2(C4(C5(C63C)C)C)C)([n+]8ccccc8C(c9[n+]7cccc9)NC(=O)c1ccc(cc1)S(=O)(=O)N)Cl)C

IUPAC InChI

InChI=1S/C18H16N4O3S.C12H18.ClH.Ru/c19-26(24,25)14-9-7-13(8-10-14)18(23)22-17(15-5-1-3-11-20-15)16-6-2-4-12-21-16;1-7-8(2)10(4)12(6)11(5)9(7)3;;/h1-12,17H,(H,22,23)(H2,19,24,25);1-6H3;1H;/q;;;+3/p-1

IUPAC InChI key

QUFOPYMQVADRIK-UHFFFAOYSA-M
SRX

wwPDB Information

Atom count

74 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-15

Last modified at

2011-07-08

Status

Released

Obsoleted

Not Assigned