SRX
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+)
| Created: | 2011-02-15 |
| Last modified: | 2011-06-13 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 2 |
| Atom Count | 74 |
| Chiral Atom Count | 1 |
| Bond Count | 83 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
|---|---|
| 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 Name (OpenEye OEToolkits) | n/a |
| Formula | C30 H34 Cl N4 O3 Ru S |
| Molecular Weight | 667.204 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| 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 |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | QUFOPYMQVADRIK-UHFFFAOYSA-M |
