L2D

{2,2'-[(1R,2R)-cyclohexane-1,2-diylbis{[(pyridin-2-yl-kappaN)methyl]imino-kappaN}]diacetato-kappaO(2-)}iron

Created:	2012-02-16
Last modified:	2021-03-13

Find Related PDB Entry
1 entries where L2D is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	2
Bond Count	64
Aromatic Bond Count	12

2D diagram of L2D

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	{2,2'-[(1R,2R)-cyclohexane-1,2-diylbis{[(pyridin-2-yl-kappaN)methyl]imino-kappaN}]diacetato-kappaO(2-)}iron
Synonyms	Fe(1R,2R)-N,N'-Bis(2-pyridylmethyl)-N,N'-dicarboxymethyl-1,2-cyclohexanediamine
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₂ H₂₆ Fe N₄ O₄
Molecular Weight	466.311
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C6O[Fe]2587OC(=O)CN8(Cc1n2cccc1)C3CCCCC3N7(Cc4ccccn45)C6
SMILES	CACTVS	3.370	O=C1CN\|23Cc4ccccn4\|[Fe]\|5\|6\|2(O1)OC(=O)CN\|5(Cc7ccccn\|67)[CH]8CCCC[CH]38
SMILES	OpenEye OEToolkits	1.7.6	C1CCC2C(C1)[N]34CC5=[N]([Fe]367([N]2(CC8=CC=CC=[N]68)CC(=O)O7)OC(=O)C4)C=CC=C5
Canonical SMILES	CACTVS	3.370	O=C1CN\|23Cc4ccccn4\|[Fe]\|5\|6\|2(O1)OC(=O)CN\|5(Cc7ccccn\|67)[C@@H]8CCCC[C@@H]38
Canonical SMILES	OpenEye OEToolkits	1.7.6	C1CC[C@@H]2[C@@H](C1)[N]34CC5=[N]([Fe]367([N]2(CC8=CC=CC=[N]68)CC(=O)O7)OC(=O)C4)C=CC=C5
InChI	InChI	1.03	InChI=1S/C22H28N4O4.Fe/c27-21(28)15-25(13-17-7-3-5-11-23-17)19-9-1-2-10-20(19)26(16-22(29)30)14-18-8-4-6-12-24-18;/h3-8,11-12,19-20H,1-2,9-10,13-16H2,(H,27,28)(H,29,30);/q;+2/p-2/t19-,20-;/m1./s1
InChIKey	InChI	1.03	RHFVCFXUQWXGET-GZJHNZOKSA-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.