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BioLiP

PDB CCD ID: 3T3
Number of entries in BioLiP: 1
Chemical formula: C24 H22 F N4 O3 Ru S4
InChI: InChI=1S/C17H8FN3O3.C6H12S3.CH4NS.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6;1-2-8-5-6-9-4-3-7-1;2-1-3;/h1-5H,(H3,19,20,21,22,23,24);1-6H2;2-3H,1H2;/q;;-1;+2/p-1
InChIKey: KMFJAEIVUNKAGT-UHFFFAOYSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)c3c4n2[Ru]56([N]7=C4C(=CC(=C7)F)C8=C3C(=O)NC8=O)([S]9CC[S]5CC[S]6CC9)[N]CS
CACTVS 3.385N(|[Ru]|1|23(|S4CCS|1CCS|2CC4)|n5cc(F)cc6c5c7n3c8ccc(O)cc8c7c9C(=O)NC(=O)c69)CS
ACDLabs 12.01O=C1c3c(C(=O)N1)c2cc(F)cn9c2c5c3c4cc(O)ccc4n5[Ru]798(NCS)S6CCS8CCS7CC6
Name:[(amino-kappaN)methanethiolato](3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium;
(3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato)(1,4,7-trithiacyclodecan)ruthenium(II)-isothiocyanate;
EM5
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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