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- ChemComp-L4D: {(S)-N-(2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: L4D
NameName: {(S)-N-(2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-N-[(pyridin-2-yl-kappaN)methyl]glycinato-kappa~2~N,O}iron(2+)
Synonyms: {N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl}iron(2+)

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Chemical information

Composition
Formula: C17H21FeN4O2 / Number of atoms: 45 / Formula weight: 369.219 / Formal charge: 2
Others

4i9d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L4D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I9D
History
Create componentDec 13, 2012
Modify synonymsDec 21, 2012
Initial releaseApr 17, 2013
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=C5O[Fe+2]346n1ccccc1CN6(CCN4(Cc2ccccn23)C)C5
CACTVS 3.370CN12|[Fe++]|3|4(OC(=O)CN|3(CC1)Cc5ccccn|45)|n6ccccc6C2
OpenEye OEToolkits 1.7.6C[N]12CC[N]34[Fe+2]1([N]5=C(C2)C=CC=C5)([N]6=CC=CC=C6C3)OC(=O)C4

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SMILES CANONICAL

CACTVS 3.370CN12|[Fe++]|3|4(OC(=O)CN|3(CC1)Cc5ccccn|45)|n6ccccc6C2
OpenEye OEToolkits 1.7.6C[N]12CC[N]34[Fe+2]1([N]5=C(C2)C=CC=C5)([N]6=CC=CC=C6C3)OC(=O)C4

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InChI

InChI 1.03InChI=1S/C17H22N4O2.Fe/c1-20(12-15-6-2-4-8-18-15)10-11-21(14-17(22)23)13-16-7-3-5-9-19-16;/h2-9H,10-14H2,1H3,(H,22,23);/q;+3/p-1

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InChIKey

InChI 1.03KEGLXUIHTNIIAB-UHFFFAOYSA-M

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PDB entries

Showing all 1 items

PDB-4i9d:
X-ray structure of NikA in complex with Fe-N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl

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