BioLiP

PDB

BioLiP

PDB CCD ID:

YJT

Number of entries in BioLiP:

Chemical formula:

C14 H12 F2 N2 O5 Ru2

InChI:

InChI=1S/C13H10F2N2.CH2O3.2H2O.2Ru/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13;2-1(3)4;;;;/h1-8H,9H2;(H2,2,3,4);2*1H2;;/q-2;;;;2*+3/p-4

InChIKey:

MTQUSIMNYQTHAA-UHFFFAOYSA-J

SMILES:

Software	SMILES
CACTVS 3.385	O[Ru@]12OC(=O)O[Ru@@]1(O)N(CN2c3ccc(F)cc3)c4ccc(F)cc4
CACTVS 3.385	O[Ru]12OC(=O)O[Ru]1(O)N(CN2c3ccc(F)cc3)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1N2CN([Ru]3([Ru]2(OC(=O)O3)O)O)c4ccc(cc4)F)F

Name:

6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]octan-3-one

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).