SEQ2FUN

BioLiP

PDB CCD ID: YOL
Number of entries in BioLiP: 2
Chemical formula: C21 H14 Fe N2 O4
InChI: InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25;/h1-13,24-25H,(H,26,27);/q;+4/p-2/b22-12+,23-13+;
InChIKey: AYPNHSRYHHHKFU-HPUGBGFMSA-L
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)c1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25
ACDLabs 10.04O=C(O)c6ccc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)c6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe]35O2)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe@@]35O2)C(=O)O
Name:[[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON;
SALOPHEN-10-CARBOXYLATE IRON CHELATE
DrugBank: DB04810
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).