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Summary Geometry Related PDB entries

YOL

Summary

Name:	[[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
Synonyms:	SALOPHEN-10-CARBOXYLATE IRON CHELATE
Formula:	C21 H14 Fe N2 O4
Formal charge:	2
Formula weight:	414.192 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c6ccc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)c6
SMILES_CANONICAL	CACTVS	3.341	OC(=O)c1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25
SMILES	CACTVS	3.341	OC(=O)c1ccc2c(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)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe]35O2)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25;/h1-13,24-25H,(H,26,27);/q;+4/p-2/b22-12+,23-13+;
InChIKey	InChI	1.03	AYPNHSRYHHHKFU-HPUGBGFMSA-L

220113

PDB entries from 2024-05-22

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