SEQ2FUN

BioLiP

PDB CCD ID: L4D
Number of entries in BioLiP: 2
Chemical formula: C17 H21 Fe N4 O2
InChI: InChI=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
InChIKey: KEGLXUIHTNIIAB-UHFFFAOYSA-M
SMILES:
SoftwareSMILES
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
CACTVS 3.370CN12|[Fe++]|3|4(OC(=O)CN|3(CC1)Cc5ccccn|45)|n6ccccc6C2
ACDLabs 12.01O=C5O[Fe+2]346n1ccccc1CN6(CCN4(Cc2ccccn23)C)C5
Name:{(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+);
{N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl}iron(2+)
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).