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BioLiP

PDB CCD ID: 9RU
Number of entries in BioLiP: 2
Chemical formula: C31 H41 Cl2 N5 O2 Ru S
InChI: InChI=1S/C31H41N5O2S.2ClH.Ru/c1-19-12-20(2)29(21(3)13-19)35-10-11-36(18-35)30-22(4)14-24(15-23(30)5)16-32-27(37)9-7-6-8-26-28-25(17-39-26)33-31(38)34-28;;;/h12-15,25-26,28H,6-11,16-17H2,1-5H3,(H,32,37)(H2,33,34,38);2*1H;/q+1;;;+2/p-2/t25-,26-,28-;;;/m0.../s1
InChIKey: VGZBJQOZYFCODI-ZYPDNKHZSA-L
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)c(N2CC[N+](=C2[Ru](Cl)Cl)c3c(C)cc(CNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)cc3C)c(C)c1
OpenEye OEToolkits 2.0.4Cc1cc(c(c(c1)C)N2CC[N+](=C2[Ru](Cl)Cl)c3c(cc(cc3C)CNC(=O)CCCCC4C5C(CS4)NC(=O)N5)C)C
OpenEye OEToolkits 2.0.4Cc1cc(c(c(c1)C)N2CC[N+](=C2[Ru](Cl)Cl)c3c(cc(cc3C)CNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C)C
CACTVS 3.385Cc1cc(C)c(N2CC[N+](=C2[Ru](Cl)Cl)c3c(C)cc(CNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)cc3C)c(C)c1
Name:
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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