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BioLiP

PDB CCD ID: 498
Number of entries in BioLiP: 1
Chemical formula: C18 H8 N4 O2 Ru S
InChI: InChI=1S/C13H7N4O2S.C5H.Ru/c14-20(18,19)12-7-5-11(6-8-12)17-13(9-15-16-17)10-3-1-2-4-10;1-2-4-5-3-1;/h5-9H,(H2,14,18,19);1H;
InChIKey: HKHVKGOHVABJOK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370[Ru]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)c%11cnnn%11c%12ccc(cc%12)[S](N)(=O)=O
OpenEye OEToolkits 1.7.0c1cc(ccc1n2c(cnn2)C34C5=C6[Ru]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=O)N
ACDLabs 12.01O=S(=O)(c1ccc(cc1)n2nncc2C3%11C%13=C%12C5=C34)N
Name:p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
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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