BioLiP

PDB

BioLiP

PDB CCD ID:

HCN

Number of entries in BioLiP:

Chemical formula:

C7 H10 Fe2 N2 O5 S2

InChI:

InChI=1S/C2H6OS2.2CN.2CHO.CO.2Fe.H2O/c4-1-3-2-5;5*1-2;;;/h4-5H,1-2H2;;;2*1H;;;;1H2

InChIKey:

GIQCNDUJZDHMQH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O.O=C[Fe]12(C#N)[SH]3COC[SH]1[Fe]3(C=O)(C#N)C2=O
OpenEye OEToolkits 2.0.7	C1OCS2[Fe]3(S1[Fe]2(C3=O)(C=O)(C#N)[OH2])(C=O)C#N

Name:

2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE/WATER/METHYLETHER 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).