BioLiP

PDB

BioLiP

PDB CCD ID:

A1IG8

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;+5/p-2/t9-,10-,13+;/m0./s1

InChIKey:

HWRIECVKLKDJBT-VWKQLAEWSA-L

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[N]12[C@H]3CS[C@@H]1[C@@H]4CSC5=[N]4[Fe+3]2(Oc6c5cccc6)OC3=O
CACTVS 3.385	CN1[C@H]2CS[C@@H]1[C@@H]3CSC(=N3)c4ccccc4O[Fe+3]OC2=O
OpenEye OEToolkits 2.0.7	C[N]12C3CSC1C4CSC5=[N]4[Fe+3]2(Oc6c5cccc6)OC3=O
CACTVS 3.385	CN1[CH]2CS[CH]1[CH]3CSC(=N3)c4ccccc4O[Fe+3]OC2=O

Name:

Pyochelin Fe(III) isomer;
(2R,4R)-2-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid;
iron

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).