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Summary Geometry Related PDB entries

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Summary

Name:	[[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
Synonyms:	SALOPHEN-10-PROPIONATE IRON CHELATE
Formula:	C23 H18 Fe N2 O4
Formal charge:	2
Formula weight:	442.245 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	{3-[3,4-bis({[2-(hydroxy-kappaO)phenyl]methylidene}amino-kappaN)phenyl]propanoato(2-)}iron(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCc6cc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)cc6
SMILES_CANONICAL	CACTVS	3.341	OC(=O)CCc1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25
SMILES	CACTVS	3.341	OC(=O)CCc1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe@]35O2)CCC(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe]35O2)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C23H20N2O4.Fe/c26-21-7-3-1-5-17(21)14-24-19-11-9-16(10-12-23(28)29)13-20(19)25-15-18-6-2-4-8-22(18)27;/h1-9,11,13-15,26-27H,10,12H2,(H,28,29);/q;+4/p-2/b24-14+,25-15+;
InChIKey	InChI	1.03	WYZUQFGBWINJOI-KVUHSHOZSA-L

223532

PDB entries from 2024-08-07

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