BioLiP

PDB

BioLiP

PDB CCD ID:

6WF

Number of entries in BioLiP:

Chemical formula:

C17 H18 Fe N3 O S

InChI:

InChI=1S/C17H19N3OS.Fe/c21-16-9-8-13-6-2-3-7-14(13)15(16)12-18-19-17(22)20-10-4-1-5-11-20;/h2-3,6-9,12,21H,1,4-5,10-11H2,(H,19,22);/q;+1/p-1/b18-12+;

InChIKey:

XLACDVBHSFVMPE-XMMWENQYSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1ccc2c(c1)ccc3c2C=[N+]4NC(=[S-][Fe]4O3)N5CCCCC5
CACTVS 3.385	C1CCN(CC1)C2=[S-][Fe]3Oc4ccc5ccccc5c4C=[N+]3N2

Name:

14-piperidin-1-yl-11-oxa-13$l^{3}-thia-15,16$l^{4}-diaza-12$l^{3}-ferratetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2(7),3,5,8,13,16-heptaene

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).