SEQ2FUN

BioLiP

PDB CCD ID: QXM
Number of entries in BioLiP: 1
Chemical formula: C7 H4 Fe N O5
InChI: InChI=1S/C7H6NO5.Fe/c8-5-4(6(9)10)2-1-3-7(5,11)13-12;/h1-3,8,12H,(H,9,10);/q-1;+4/p-2/b8-5+;/t7-;/m0./s1
InChIKey: XQVONSQKQKWLNH-BNPOYOQISA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=CC2(C(=N)C(=C1)C(=O)[O-])OO[Fe+2]O2
CACTVS 3.385[O-]C(=O)C1=CC=C[C@]2(OO[Fe++]O2)C1=N
ACDLabs 12.01C12(/C(C(C(=O)[O-])=CC=C1)=N)O[Fe+2]OO2
OpenEye OEToolkits 2.0.7[H]/N=C/1\C(=CC=C[C@]12OO[Fe+2]O2)C(=O)[O-]
CACTVS 3.385[O-]C(=O)C1=CC=C[C]2(OO[Fe++]O2)C1=N
Name:(5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)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).