BioLiP

PDB

BioLiP

PDB CCD ID:

VHR

Number of entries in BioLiP:

Chemical formula:

C8 H5 Fe2 N4 O3 S2

InChI:

InChI=1S/C2H5NS2.3CN.3CO.2Fe/c4-1-3-2-5;6*1-2;;/h3H,1-2H2;;;;;;;;/q;3*-1;;;;2*+1

InChIKey:

HYISCADUGULYSY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#N)[C-]#[O+])([C-]#N)[C-]#[O+]
CACTVS 3.385	O=C1[Fe+]SCNCS[Fe+]1.[C-]#N.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+]

Name:

Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CN form)

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).