SEQ2FUN

BioLiP

PDB CCD ID: KM3
Number of entries in BioLiP: 20
Chemical formula: C26 H36 Fe N6 O2 S
InChI: InChI=1S/C26H36N6O2S.Fe/c33-24(12-2-1-11-23-25-22(19-35-23)30-26(34)31-25)29-15-7-8-16-32(17-20-9-3-5-13-27-20)18-21-10-4-6-14-28-21;/h3-6,9-10,13-14,22-23,25H,1-2,7-8,11-12,15-19H2,(H,29,33)(H2,30,31,34);/q;+3/t22-,23-,25-;/m0./s1
InChIKey: BLSJCACNFKSTBA-LTWAPREQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
CACTVS 3.385O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3
OpenEye OEToolkits 2.0.7c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
ACDLabs 12.01O=C1NC2C(N1)C(SC2)CCCCC(NCCCC[N+]35[Fe]([n+]4ccccc4C3)[n+]6ccccc6C5)=O
CACTVS 3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3
Name:{N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)
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).