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- ChemComp-L2D: {2,2'-[(1R,2R)-cyclohexane-1,2-diylbis{[(pyridin-2-yl-kappaN)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: L2D
NameName: {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

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Chemical information

Composition
Formula: C22H26FeN4O4 / Number of atoms: 57 / Formula weight: 466.311 / Formal charge: 0
Others

4dcx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L2D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DCX
History
Create componentFeb 16, 2012
Modify synonymsMar 14, 2012
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C6O[Fe]2587OC(=O)CN8(Cc1n2cccc1)C3CCCCC3N7(Cc4ccccn45)C6
CACTVS 3.370O=C1CN|23Cc4ccccn4|[Fe]|5|6|2(O1)OC(=O)CN|5(Cc7ccccn|67)[CH]8CCCC[CH]38
OpenEye OEToolkits 1.7.6C1CCC2C(C1)[N]34CC5=[N]([Fe]367([N]2(CC8=CC=CC=[N]68)CC(=O)O7)OC(=O)C4)C=CC=C5

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SMILES CANONICAL

CACTVS 3.370O=C1CN|23Cc4ccccn4|[Fe]|5|6|2(O1)OC(=O)CN|5(Cc7ccccn|67)[C@@H]8CCCC[C@@H]38
OpenEye OEToolkits 1.7.6C1CC[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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03RHFVCFXUQWXGET-GZJHNZOKSA-L

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PDB entries

Showing all 1 items

PDB-4dcx:
X-ray structure of NikA in complex with Fe(1R,2R)-N,N'-Bis(2-pyridylmethyl)-N,N'-dicarboxymethyl-1,2-cyclohexanediamine

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