ChemComp-L2M: {(R)-N-[(1S,2S)-2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kappa...

Basic information

• Entry: Database: PDB chemical components / ID: L2M
• Name: Name: {(R)-N-[(1S,2S)-2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kappaN}cyclohexyl]-N-[(pyridin-2-yl-kappaN)methyl]glycinato-kappa~2~N,O}iron(2+)

Chemical information

Composition

Formula: C₂₁H₂₇FeN₄O₂ / Number of atoms: 55 / Formula weight: 423.31 / Formal charge: 2

Others

4dcy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L2M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DCY

History

Create component	Mar 26, 2012

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C2O[Fe+2]576n1ccccc1CN7(C2)C3CCCCC3N6(C)Cc4ccccn45
• CACTVS 3.370: CN12|[Fe++]|3|4(OC(=O)CN|3(Cc5ccccn|45)[CH]6CCCC[CH]16)|n7ccccc7C2
• OpenEye OEToolkits 1.7.6: C[N]12CC3=CC=CC=[N]3[Fe+2]145[N]6=CC=CC=C6C[N]4(CC(=O)O5)C7C2CCCC7

SMILES CANONICAL

• CACTVS 3.370: CN12|[Fe++]|3|4(OC(=O)CN|3(Cc5ccccn|45)[C@H]6CCCC[C@H]16)|n7ccccc7C2
• OpenEye OEToolkits 1.7.6: C[N@]12CC3=CC=CC=[N]3[Fe+2]145[N]6=CC=CC=C6C[N@@]4(CC(=O)O5)[C@@H]7[C@@H]2CCCC7

InChI

• InChI 1.03: InChI=1S/C21H28N4O2.Fe/c1-24(14-17-8-4-6-12-22-17)19-10-2-3-11-20(19)25(16-21(26)27)15-18-9-5-7-13-23-18;/h4-9,12-13,19-20H,2-3,10-11,14-16H2,1H3,(H,26,27);/q;+3/p-1/t19-,20-;/m0./s1

InChIKey

• InChI 1.03: QCJUYONJTMUVGL-FKLPMGAJSA-M

SYSTEMATIC NAME

• ACDLabs 12.01: {(R)-N-[(1S,2S)-2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kappaN}cyclohexyl]-N-[(pyridin-2-yl-kappaN)methyl]glycinato-kappa~2~N,O}iron(2+)

PDB entries

Showing all 1 items

PDB-4dcy:
X-ray structure of NikA in complex with Fe(1S,2S)-N,N-kappa-Bis(2-pyridylmethyl)-N-carboxymethyl-N-kappa-methyl-1,2-cyclohexanediamine