BioLiP

PDB

BioLiP

PDB CCD ID:

E52

Number of entries in BioLiP:

Chemical formula:

C29 H23 F N4 O7 Ru

InChI:

InChI=1S/C18H10FN3O3.C10H14NO3.CO.Ru/c1-22-17(24)13-10-4-7(19)6-20-15(10)16-12(14(13)18(22)25)9-5-8(23)2-3-11(9)21-16;1-10(6-12,7-13)11-9(14)8-4-2-3-5-8;1-2;/h2-6H,1H3,(H2,20,21,23,24,25);2-5,12-13H,6-7H2,1H3,(H,11,14);;/q;;;+1/p-1

InChIKey:

BTJWBFJFVOXFBM-UHFFFAOYSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(CO)(CO)NC(=O)C12[CH]3=[CH]4[Ru]3156([CH]4=[CH]52)(n7c8ccc(cc8c9c7c1c(c2c9C(=O)N(C2=O)C)C=C(C=[N]61)F)O)C#O
CACTVS 3.385	CN1C(=O)c2c3cc(F)cnc3c4n([Ru]C5(C=CC=C5)C(=O)NC(C)(CO)CO)c6ccc(O)cc6c4c2C1=O.[C-]#[O+]

Name:

Methylated Ruthenium Pyridocarbazole

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).