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BioLiP

PDB CCD ID: SRX
Number of entries in BioLiP: 1
Chemical formula: C30 H34 Cl N4 O3 Ru S
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
InChIKey: QUFOPYMQVADRIK-UHFFFAOYSA-M
SMILES:
SoftwareSMILES
ACDLabs 12.01O=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
CACTVS 3.370CC1|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
OpenEye OEToolkits 1.7.2CC12C3([Ru]14567(C2(C4(C5(C63C)C)C)C)([n+]8ccccc8C(c9[n+]7cccc9)NC(=O)c1ccc(cc1)S(=O)(=O)N)Cl)C
CACTVS 3.370CC1|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
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+)
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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