SEQ2FUN

BioLiP

PDB CCD ID: JCT
Number of entries in BioLiP: 1
Chemical formula: C29 H28 N5 O5 Ru S
InChI: InChI=1S/C24H29N5O4S.C5H5.H2O.Ru/c30-21(8-4-3-7-20-22-18(14-34-20)26-24(33)27-22)29-11-9-28(10-12-29)19-13-17(23(31)32)25-16-6-2-1-5-15(16)19;1-2-4-5-3-1;;/h1-2,5-6,13,18,20,22H,3-4,7-12,14H2,(H,31,32)(H2,26,27,33);1-5H;1H2;/q;;;+2/p-2/t18-,20-,22-;;;/m0.../s1
InChIKey: CQAGRAKHOFYKGA-XRCFJZOASA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C]4[C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
CACTVS 3.385O.[Ru]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c5ccccc5n1.C6CCCC6
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C]4[C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(=O)CCCCC1C2C(CS1)NC(=O)N2
CACTVS 3.385O.[Ru]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)c5ccccc5n1.C6CCCC6
Name:biotinylated ruthenium cyclopentadienide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).