SEQ2FUN

BioLiP

PDB CCD ID: 89R
Number of entries in BioLiP: 1
Chemical formula: C34 H33 F3 Fe N4 O4
InChI: InChI=1S/C34H35F3N4O4.Fe/c1-6-19-16(3)23-12-24-17(4)21(8-10-31(42)43)28(39-24)14-29-22(9-11-32(44)45)18(5)25(40-29)13-27-20(7-2)33(34(35,36)37)30(41-27)15-26(19)38-23;/h12-15H,6-11H2,1-5H3,(H4,38,39,40,41,42,43,44,45);/q;+2/p-2/b23-12-,24-12-,25-13-,26-15-,27-13-,28-14-,29-14-,30-15-;
InChIKey: CNPAYGPAEWLGQO-MZUFGXIUSA-L
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=C6C(F)(F)F)CC)C(=C3C)CCC(O)=O
CACTVS 3.385CCc1c(C)c2C=C3N=C(C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=C6C(F)(F)F)CC)C(=C3C)CCC(O)=O
OpenEye OEToolkits 2.0.6CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)CC)C(F)(F)F)C
Name:fluorinated heme
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).