BioLiP

PDB

BioLiP

PDB CCD ID:

4WW

Number of entries in BioLiP:

Chemical formula:

C8 H6 Fe2 N2 O3 S2

InChI:

InChI=1S/C3H6S2.2CN.3CO.2Fe/c4-2-1-3-5;5*1-2;;/h1-3H2;;;;;;;/q;;;;2*+1;;

InChIKey:

POEKPSQXPZCVMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C1C[S]2[Fe]3(C(=O)[Fe]2([S]3C1)(C#N)C#[O+])(C#N)C#[O+]
CACTVS 3.385	O=C1[Fe]\|2(S\|3CCCS\|2[Fe]1\|3(C#N)C#[O+])(C#N)C#[O+]

Name:

bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~] diiron(2+);
propane-dithiolato-bridged [2Fe2S] cluster

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).