| 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: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | C1=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 12.01 | C12(/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 |
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