BioLiP

PDB

BioLiP

PDB CCD ID:

RU8

Number of entries in BioLiP:

Chemical formula:

C34 H26 I N7 O Ru

InChI:

InChI=1S/C14H10IN3O.2C10H8N2.Ru/c15-8-12(19)18-11-7-9-3-1-5-16-13(9)14-10(11)4-2-6-17-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-7H,8H2,(H,18,19);2*1-8H;/q;;;+2

InChIKey:

IMVNBPJSKRZLRT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	ICC(=O)Nc1cc7c6c2c1cccn2[Ru+2]%105(n3ccccc3c4ccccn45)(n6ccc7)n8ccccc8c9ccccn9%10
CACTVS 3.370	[Ru++]\|1\|2\|3(\|n4ccccc4c5ccccn\|15)(\|n6ccccc6c7ccccn\|27)\|n8cccc9cc(NC(=O)CI)c%10cccn\|3c%10c89
OpenEye OEToolkits 1.7.0	c1c2c3c4c(c1NC(=O)CI)C=CC=[N]4[Ru+2]56([N]3=CC=C2)([N]7=C(C=CC=C7)C8=[N]5C=CC=C8)[N]9=C(C=CC=C9)C1=CC=CC=[N]61

Name:

bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+)

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).