BioLiP

PDB

BioLiP

PDB CCD ID:

EFE

Number of entries in BioLiP:

Chemical formula:

C14 H14 Fe N2 O3 S2

InChI:

InChI=1S/C14H16N2O3S2.Fe/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17;/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19);/q;+4/p-2/t9-,10+,13-;/m0./s1

InChIKey:

CWTAFCSYRCPPIK-XBIQSCFXSA-L

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C[N@+]12[C@@H]3CS[C@H]1[C@@H]4CSC5=[N+]4[Fe@]2(Oc6c5cccc6)OC3=O
CACTVS 3.370	CN1\|2[CH]3CS[CH]1[CH]4CSC5=[N+]4[Fe]\|2(OC3=O)Oc6ccccc56
ACDLabs 12.01	O=C4O[Fe]35Oc1c(cccc1)C=2SCC([N+]=23)C6SCC4[N+]56C
CACTVS 3.370	CN1\|2[C@@H]3CS[C@H]1[C@@H]4CSC5=[N@@+]4[Fe]\|2(OC3=O)Oc6ccccc56
OpenEye OEToolkits 1.7.0	C[N+]12C3CSC1C4CSC5=[N+]4[Fe]2(Oc6c5cccc6)OC3=O

Name:

ENANTIO-PYOCHELIN FE(III)

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).