SEQ2FUN

BioLiP

PDB CCD ID: HBF
Number of entries in BioLiP: 4
Chemical formula: C21 H17 Fe N2 O S
InChI: InChI=1S/C16H17N2OS.C5.Fe/c19-16-17-13-11-20-14(15(13)18-16)10-4-2-1-3-7-12-8-5-6-9-12;1-2-4-5-3-1;/h3,7,13-15H,1-2,4,10-11H2,(H2,17,18,19);;/q;-1;/t13-,14-,15-;;/m0../s1
InChIKey: YYWARPGDAKPMLM-VZXRKJOKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385[Fe].O=C1N[C@H]2CS[C@@H](CCCC/C=C/C3C=CC=C3)[C@H]2N1.[C-]4C=CC=C4
OpenEye OEToolkits 2.0.6C1C2C(C(S1)CCCCC=CC34C5=C6[Fe]5378913(C6=C74)[c-]4c8c9c1c43)NC(=O)N2
CACTVS 3.385[Fe].O=C1N[CH]2CS[CH](CCCCC=CC3C=CC=C3)[CH]2N1.[C-]4C=CC=C4
OpenEye OEToolkits 2.0.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC=CC34C5=C6[Fe]5378913(C6=C74)[c-]4c8c9c1c43)NC(=O)N2
Name:ferrocene homobiotin derivative
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).