QXM

(5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron

Created:	2020-01-13
Last modified:	2020-07-29

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1 entries where QXM is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	18
Chiral Atom Count	1
Bond Count	19
Aromatic Bond Count	0

2D diagram of QXM

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Chemical Component Summary
Name	(5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron
Systematic Name (OpenEye OEToolkits)	(5~{R})-6-azanylidene-1,2,4-trioxa-3$l^{2}-ferraspiro[4.5]deca-7,9-diene-7-carboxylic acid
Formula	C₇ H₄ Fe N O₅
Molecular Weight	237.955
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C12(/C(C(C(=O)[O-])=CC=C1)=N)O[Fe+2]OO2
SMILES	CACTVS	3.385	[O-]C(=O)C1=CC=C[C]2(OO[Fe++]O2)C1=N
SMILES	OpenEye OEToolkits	2.0.7	C1=CC2(C(=N)C(=C1)C(=O)[O-])OO[Fe+2]O2
Canonical SMILES	CACTVS	3.385	[O-]C(=O)C1=CC=C[C@]2(OO[Fe++]O2)C1=N
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C/1\C(=CC=C[C@]12OO[Fe+2]O2)C(=O)[O-]
InChI	InChI	1.03	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	InChI	1.03	XQVONSQKQKWLNH-BNPOYOQISA-L

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.