SEQ2FUN

BioLiP

PDB CCD ID: H79
Number of entries in BioLiP: 4
Chemical formula: C20 H15 Fe N4 O2
InChI: InChI=1S/C15H19N4O2.C5H5.Fe/c1-10-14(20)15(21)13(16-10)12-9-19(18-17-12)8-4-7-11-5-2-3-6-11;1-2-4-5-3-1;/h2-7,9-10,13-16,20-21H,8H2,1H3;1-5H;/b7-4+;;/t10-,13-,14+,15-;;/m0../s1
InChIKey: FQODPMWJAJVXMD-YCHRPOLYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)C/C=C/C34[C]5[Fe]3678912([C]5[C]6[C]74)[C]3[C]8[C]9[C]1[C]23)O)O
OpenEye OEToolkits 2.0.4CC1C(C(C(N1)c2cn(nn2)CC=CC34[C]5[Fe]3678912([C]5[C]6[C]74)[C]3[C]8[C]9[C]1[C]23)O)O
CACTVS 3.385C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2cn(C\C=C\C3([Fe])CCCC3)nn2.C4CCCC4
CACTVS 3.385C[CH]1N[CH]([CH](O)[CH]1O)c2cn(CC=CC3([Fe])CCCC3)nn2.C4CCCC4
Name:[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron
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).