BioLiP

PDB

BioLiP

PDB CCD ID:

D0X

Number of entries in BioLiP:

Chemical formula:

C16 H22 Cl2 N3 P Ru

InChI:

InChI=1S/C10H10.C6H12N3P.2ClH.Ru/c1-8(2)10-6-4-9(3)5-7-10;1-7-2-9-3-8(1)5-10(4-7)6-9;;;/h8H,1-3H3;1-6H2;2*1H;/q;;;;+1/p-1

InChIKey:

HCFRVYRXZWDWIV-UHFFFAOYSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C12=C3[Ru]1456(C2=C4C5(=C63)C)([P]78CN9CN(C7)CN(C9)C8)(Cl)Cl
CACTVS 3.385	CC(C)C1=CC=C(C)C=C1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4

Name:

[Ru(eta(6)-p-cymene)Cl-2(pta)

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).