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BioLiP

PDB CCD ID: OS1
Number of entries in BioLiP: 2
Chemical formula: C24 H16 Cl N6 O3 Ru
InChI: InChI=1S/C17H10N4O2.C6H7N2.CO.ClH.Ru/c18-7-5-9-12-13(17(23)21-16(12)22)11-8-3-1-2-4-10(8)20-15(11)14(9)19-6-7;7-5-6-3-1-2-4-8-6;1-2;;/h1-6H,(H4,18,19,20,21,22,23);1-4,7H,5H2;;1H;/q;-1;;;+3/p-2
InChIKey: QQATVYHLKPGOMG-UHFFFAOYSA-L
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1cn2|[Ru]|3(Cl)(|[C-]#[O+])(NCc4ccccn|34)n5c6ccccc6c7c5c2c(c1)c8C(=O)NC(=O)c78
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c3c4c(c5c6c3n2[Ru]7([N]6=CC(=C5)N)(NCC8=[N]7C=CC=C8)(C#O)Cl)C(=O)NC4=O
Name:Ruthenium octasporine
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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