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BioLiP

PDB CCD ID: OSV
Number of entries in BioLiP: 1
Chemical formula: C27 H31 F N4 O3 Ru S4
InChI: InChI=1S/C20H16FN3O3.C6H12S3.CH2NS.Ru/c1-8(2)27-10-3-4-13-11(6-10)14-16-15(19(25)24-20(16)26)12-5-9(21)7-22-17(12)18(14)23-13;1-2-8-5-6-9-4-3-7-1;2-1-3;/h3-8,15H,1-2H3,(H3,22,23,24,25,26);1-6H2;2-3H;/q;;-1;/p+1/t15-;;;/m0.../s1
InChIKey: ACWICPOFNPWEAE-CFZZCFLMSA-O
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)Oc1ccc2N3C4=C5N(C=C(F)C=C5[CH]6C(=O)NC(=O)C6=C4c2c1)[Ru]378(NC#[SH])[SH]9CC[SH]7CC[SH]8CC9
OpenEye OEToolkits 1.6.1CC(C)Oc1ccc2c(c1)C3=C4C(C5=CC(=CN6C5=C3N2[Ru]678(S9CCS7CCS8CC9)NC#S)F)C(=O)NC4=O
CACTVS 3.352CC(C)Oc1ccc2N3C4=C5N(C=C(F)C=C5[C@@H]6C(=O)NC(=O)C6=C4c2c1)[Ru]378(NC#[SH])[SH]9CC[SH]7CC[SH]8CC9
Name:RUTHENIUM OCTASPORINE 4
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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