ISDA: 6VI9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QXM

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

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: N=C1C=CC=CC1

InChI: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-4,7H,5H2

InChI Key: MPSZITJFIKCNBV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H4 Fe N O5

Molecular weight: 237.955

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(5~{R})-6-azanylidene-1,2,4-trioxa-3$l^{2}-ferraspiro[4.5]deca-7,9-diene-7-carboxylic acid
ACDLabs	12.01	(5R,6E)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(3-)iron(1+)

Chemical Descriptors

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