BioLiP

PDB

BioLiP

PDB CCD ID:

FLL

Number of entries in BioLiP:

Chemical formula:

C30 H18 Cl F N5 O4 Ru

InChI:

InChI=1S/C17H8FN3O3.C12H11N2.CO.ClH.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;1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12;1-2;;/h1-5H,(H3,19,20,21,22,23,24);1-9H,10H2;;1H;/q;-1;;;+3/p-2

InChIKey:

CKLLNPJPVSFCGU-UHFFFAOYSA-L

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N2CC3=[N]([Ru]24(N5C=C(C=C6C5=C7[N]4=C8C=CC(=CC8=C7C9=C6C(=O)NC9=O)O)F)(C#O)Cl)C=CC=C3
CACTVS 3.385	OC1=CC2=C3C(=C4N(C=C(F)C=C4C5=C3C(=O)NC5=O)[Ru](Cl)N(Cc6ccccn6)c7ccccc7)N=C2C=C1.[C-]#[O+]

Name:

OCTAHEDRAL RU-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).