BioLiP

PDB

BioLiP

PDB CCD ID:

RUD

Number of entries in BioLiP:

Chemical formula:

C16 H24 Cl2 N3 O2 P Ru

InChI:

InChI=1S/C10H12O2.C6H12N3P.2ClH.Ru/c1-8-2-4-9(5-3-8)6-7-10(11)12;1-7-2-9-3-8(1)5-10(4-7)6-9;;;/h2-5H,6-7H2,1H3,(H,11,12);1-6H2;2*1H;/q;;;;+1/p-1

InChIKey:

UZIJOIXYBLAWLW-UHFFFAOYSA-M

SMILES:

Software	SMILES
ACDLabs 12.01	[Ru](P13CN2CN(C1)CN(C2)C3)(Cl)Cl.c1(C)ccc(cc1)CCC(=O)O
OpenEye OEToolkits 2.0.4	Cc1ccc(cc1)CCC(=O)O.C1N2CN3CN1C[P](C2)(C3)[Ru](Cl)Cl
CACTVS 3.385	Cc1ccc(CCC(O)=O)cc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4

Name:

[ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2

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).