SEQ2FUN

BioLiP

PDB CCD ID: L2D
Number of entries in BioLiP: 2
Chemical formula: C22 H26 Fe N4 O4
InChI: 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: RHFVCFXUQWXGET-GZJHNZOKSA-L
SMILES:
SoftwareSMILES
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
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
CACTVS 3.370O=C1CN|23Cc4ccccn4|[Fe]|5|6|2(O1)OC(=O)CN|5(Cc7ccccn|67)[C@@H]8CCCC[C@@H]38
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
Name:{2,2'-[(1R,2R)-cyclohexane-1,2-diylbis{[(pyridin-2-yl-kappaN)methyl]imino-kappaN}]diacetato-kappaO(2-)}iron;
Fe(1R,2R)-N,N'-Bis(2-pyridylmethyl)-N,N'-dicarboxymethyl-1,2-cyclohexanediamine
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).