data_QFY
#

_chem_comp.id                                   QFY
_chem_comp.name                                 "{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H32 Fe N6 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   3
_chem_comp.pdbx_initial_date                    2019-10-25
_chem_comp.pdbx_modified_date                   2020-05-01
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       524.460
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QFY
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6UI0
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
QFY  C10  C1   C   0  1  N  N  S  17.527  29.295   -9.705   8.455   1.086   0.216  C10  QFY   1  
QFY  C15  C2   C   0  1  Y  N  N  28.639  25.688  -13.586  -7.741   3.311  -0.755  C15  QFY   2  
QFY  C17  C3   C   0  1  N  N  N  24.203  27.478  -14.613  -3.905  -1.207   1.183  C17  QFY   3  
QFY  C11  C4   C   0  1  N  N  N  24.475  25.303  -13.536  -4.465   1.328   1.250  C11  QFY   4  
QFY  C12  C5   C   0  1  Y  N  N  25.968  25.404  -13.412  -5.611   2.061   0.556  C12  QFY   5  
QFY  C14  C6   C   0  1  Y  N  N  28.086  25.549  -12.328  -6.954   4.038   0.126  C14  QFY   6  
QFY  O2   O1   O   0  1  N  N  N  14.380  29.575   -8.233   9.272  -1.668   2.145  O2   QFY   7  
QFY  C9   C7   C   0  1  N  N  N  15.595  29.486   -8.498   9.192  -0.784   1.313  C9   QFY   8  
QFY  N1   N1   N   0  1  N  N  N  16.506  29.657   -7.537  10.013  -0.697   0.258  N1   QFY   9  
QFY  N2   N2   N   0  1  N  N  N  16.059  29.295   -9.694   8.273   0.190   1.368  N2   QFY  10  
QFY  C8   C8   C   0  1  N  N  R  17.826  29.568   -8.155   9.643   0.481  -0.542  C8   QFY  11  
QFY  C7   C9   C   0  1  N  N  N  18.587  28.287   -7.620   9.262   0.027  -1.965  C7   QFY  12  
QFY  S1   S1   S   0  1  N  N  N  18.023  26.900   -8.602   7.452  -0.269  -1.825  S1   QFY  13  
QFY  C6   C10  C   0  1  N  N  S  18.137  27.934  -10.070   7.165   1.097  -0.627  C6   QFY  14  
QFY  C5   C11  C   0  1  N  N  N  17.554  27.352  -11.385   5.943   0.804   0.247  C5   QFY  15  
QFY  C4   C12  C   0  1  N  N  N  18.391  26.202  -11.921   4.671   0.944  -0.591  C4   QFY  16  
QFY  C3   C13  C   0  1  N  N  N  17.678  25.560  -13.155   3.450   0.651   0.283  C3   QFY  17  
QFY  C2   C14  C   0  1  N  N  N  18.501  24.416  -13.731   2.178   0.791  -0.555  C2   QFY  18  
QFY  C1   C15  C   0  1  N  N  N  19.755  24.915  -14.450   0.975   0.502   0.305  C1   QFY  19  
QFY  C24  C16  C   0  1  N  N  N  22.090  24.452  -15.056  -1.433   0.285   0.613  C24  QFY  20  
QFY  O1   O2   O   0  1  N  N  N  19.806  25.986  -15.104   1.121   0.213   1.474  O1   QFY  21  
QFY  N6   N3   N   0  1  N  N  N  20.876  24.166  -14.269  -0.263   0.566  -0.224  N6   QFY  22  
QFY  C23  C17  C   0  1  N  N  N  22.622  25.804  -14.536  -2.705   0.425  -0.225  C23  QFY  23  
QFY  N3   N4   N   1  1  N  N  N  23.999  26.018  -14.834  -3.878   0.144   0.614  N3   QFY  24  
QFY  FE1  FE1  FE  0  0  N  N  N  25.253  25.376  -16.463  -5.626  -0.223  -0.210  FE1  QFY  25  
QFY  N4   N5   N   1  1  Y  N  N  26.495  25.542  -14.614  -6.436   1.403  -0.325  N4   QFY  26  
QFY  C16  C18  C   0  1  Y  N  N  27.821  25.634  -14.745  -7.427   1.979  -0.941  C16  QFY  27  
QFY  C13  C19  C   0  1  Y  N  N  26.714  25.335  -12.202  -5.910   3.410   0.763  C13  QFY  28  
QFY  N5   N6   N   1  1  Y  N  N  24.765  27.445  -16.942  -5.683  -2.032  -0.403  N5   QFY  29  
QFY  C18  C20  C   0  1  Y  N  N  24.245  28.152  -15.920  -4.646  -2.322   0.452  C18  QFY  30  
QFY  C22  C21  C   0  1  Y  N  N  24.851  27.952  -18.214  -6.355  -2.943  -1.044  C22  QFY  31  
QFY  C21  C22  C   0  1  Y  N  N  24.444  29.287  -18.436  -6.078  -4.291  -0.923  C21  QFY  32  
QFY  C20  C23  C   0  1  Y  N  N  23.910  30.042  -17.349  -5.040  -4.658  -0.080  C20  QFY  33  
QFY  C19  C24  C   0  1  Y  N  N  23.791  29.494  -16.039  -4.344  -3.679   0.589  C19  QFY  34  
QFY  H1   H1   H   0  1  N  N  N  17.943  30.102  -10.326   8.697   2.093   0.555  H1   QFY  35  
QFY  H2   H2   H   0  1  N  N  N  29.703  25.839  -13.689  -8.571   3.769  -1.273  H2   QFY  36  
QFY  H3   H3   H   0  1  N  N  N  25.152  27.643  -14.081  -2.872  -1.521   1.330  H3   QFY  37  
QFY  H4   H4   H   0  1  N  N  N  23.372  27.881  -14.015  -4.362  -1.137   2.170  H4   QFY  38  
QFY  H5   H5   H   0  1  N  N  N  24.004  25.780  -12.664  -3.662   2.048   1.405  H5   QFY  39  
QFY  H6   H6   H   0  1  N  N  N  24.184  24.243  -13.576  -4.820   1.026   2.236  H6   QFY  40  
QFY  H7   H7   H   0  1  N  N  N  28.711  25.606  -11.449  -7.158   5.083   0.308  H7   QFY  41  
QFY  H8   H8   H   0  1  N  N  N  16.318  29.817   -6.568  10.736  -1.311   0.055  H8   QFY  42  
QFY  H9   H9   H   0  1  N  N  N  15.489  29.164  -10.505   7.598   0.288   2.057  H9   QFY  43  
QFY  H10  H10  H   0  1  N  N  N  18.430  30.478   -8.022  10.468   1.192  -0.581  H10  QFY  44  
QFY  H11  H11  H   0  1  N  N  N  18.349  28.121   -6.559   9.469   0.815  -2.690  H11  QFY  45  
QFY  H12  H12  H   0  1  N  N  N  19.673  28.416   -7.736   9.787  -0.890  -2.232  H12  QFY  46  
QFY  H13  H13  H   0  1  N  N  N  19.215  28.085  -10.227   7.050   2.048  -1.147  H13  QFY  47  
QFY  H14  H14  H   0  1  N  N  N  17.521  28.150  -12.142   6.011  -0.212   0.637  H14  QFY  48  
QFY  H15  H15  H   0  1  N  N  N  16.534  26.988  -11.191   5.912   1.511   1.076  H15  QFY  49  
QFY  H16  H16  H   0  1  N  N  N  18.515  25.443  -11.135   4.603   1.959  -0.982  H16  QFY  50  
QFY  H17  H17  H   0  1  N  N  N  19.378  26.579  -12.225   4.702   0.237  -1.421  H17  QFY  51  
QFY  H18  H18  H   0  1  N  N  N  17.540  26.329  -13.930   3.518  -0.364   0.673  H18  QFY  52  
QFY  H19  H19  H   0  1  N  N  N  16.697  25.174  -12.842   3.418   1.358   1.112  H19  QFY  53  
QFY  H20  H20  H   0  1  N  N  N  17.880  23.858  -14.447   2.110   1.806  -0.946  H20  QFY  54  
QFY  H21  H21  H   0  1  N  N  N  18.804  23.749  -12.911   2.209   0.084  -1.385  H21  QFY  55  
QFY  H22  H22  H   0  1  N  N  N  21.844  24.523  -16.126  -1.365  -0.730   1.004  H22  QFY  56  
QFY  H23  H23  H   0  1  N  N  N  22.840  23.662  -14.904  -1.464   0.992   1.442  H23  QFY  57  
QFY  H24  H24  H   0  1  N  N  N  20.877  23.421  -13.602  -0.380   0.797  -1.158  H24  QFY  58  
QFY  H25  H25  H   0  1  N  N  N  22.035  26.612  -14.998  -2.773   1.441  -0.615  H25  QFY  59  
QFY  H26  H26  H   0  1  N  N  N  22.492  25.834  -13.444  -2.674  -0.282  -1.054  H26  QFY  60  
QFY  H27  H27  H   0  1  N  N  N  28.268  25.667  -15.727  -8.027   1.394  -1.622  H27  QFY  61  
QFY  H28  H28  H   0  1  N  N  N  26.248  25.130  -11.249  -5.295   3.982   1.442  H28  QFY  62  
QFY  H29  H29  H   0  1  N  N  N  25.221  27.345  -19.027  -7.160  -2.634  -1.695  H29  QFY  63  
QFY  H30  H30  H   0  1  N  N  N  24.536  29.731  -19.416  -6.649  -5.031  -1.464  H30  QFY  64  
QFY  H31  H31  H   0  1  N  N  N  23.587  31.058  -17.524  -4.781  -5.699   0.049  H31  QFY  65  
QFY  H32  H32  H   0  1  N  N  N  23.389  30.052  -15.206  -3.536  -3.969   1.245  H32  QFY  66  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
QFY  C21  C22  DOUB  Y  N   1  
QFY  C21  C20  SING  Y  N   2  
QFY  C22  N5   SING  Y  N   3  
QFY  C20  C19  DOUB  Y  N   4  
QFY  N5   FE1  SING  N  N   5  
QFY  N5   C18  DOUB  Y  N   6  
QFY  FE1  N3   SING  N  N   7  
QFY  FE1  N4   SING  N  N   8  
QFY  C19  C18  SING  Y  N   9  
QFY  C18  C17  SING  N  N  10  
QFY  O1   C1   DOUB  N  N  11  
QFY  C24  C23  SING  N  N  12  
QFY  C24  N6   SING  N  N  13  
QFY  N3   C17  SING  N  N  14  
QFY  N3   C23  SING  N  N  15  
QFY  N3   C11  SING  N  N  16  
QFY  C16  N4   DOUB  Y  N  17  
QFY  C16  C15  SING  Y  N  18  
QFY  N4   C12  SING  Y  N  19  
QFY  C1   N6   SING  N  N  20  
QFY  C1   C2   SING  N  N  21  
QFY  C2   C3   SING  N  N  22  
QFY  C15  C14  DOUB  Y  N  23  
QFY  C11  C12  SING  N  N  24  
QFY  C12  C13  DOUB  Y  N  25  
QFY  C3   C4   SING  N  N  26  
QFY  C14  C13  SING  Y  N  27  
QFY  C4   C5   SING  N  N  28  
QFY  C5   C6   SING  N  N  29  
QFY  C6   C10  SING  N  N  30  
QFY  C6   S1   SING  N  N  31  
QFY  C10  N2   SING  N  N  32  
QFY  C10  C8   SING  N  N  33  
QFY  N2   C9   SING  N  N  34  
QFY  S1   C7   SING  N  N  35  
QFY  C9   O2   DOUB  N  N  36  
QFY  C9   N1   SING  N  N  37  
QFY  C8   C7   SING  N  N  38  
QFY  C8   N1   SING  N  N  39  
QFY  C10  H1   SING  N  N  40  
QFY  C15  H2   SING  N  N  41  
QFY  C17  H3   SING  N  N  42  
QFY  C17  H4   SING  N  N  43  
QFY  C11  H5   SING  N  N  44  
QFY  C11  H6   SING  N  N  45  
QFY  C14  H7   SING  N  N  46  
QFY  N1   H8   SING  N  N  47  
QFY  N2   H9   SING  N  N  48  
QFY  C8   H10  SING  N  N  49  
QFY  C7   H11  SING  N  N  50  
QFY  C7   H12  SING  N  N  51  
QFY  C6   H13  SING  N  N  52  
QFY  C5   H14  SING  N  N  53  
QFY  C5   H15  SING  N  N  54  
QFY  C4   H16  SING  N  N  55  
QFY  C4   H17  SING  N  N  56  
QFY  C3   H18  SING  N  N  57  
QFY  C3   H19  SING  N  N  58  
QFY  C2   H20  SING  N  N  59  
QFY  C2   H21  SING  N  N  60  
QFY  C24  H22  SING  N  N  61  
QFY  C24  H23  SING  N  N  62  
QFY  N6   H24  SING  N  N  63  
QFY  C23  H25  SING  N  N  64  
QFY  C23  H26  SING  N  N  65  
QFY  C16  H27  SING  N  N  66  
QFY  C13  H28  SING  N  N  67  
QFY  C22  H29  SING  N  N  68  
QFY  C21  H30  SING  N  N  69  
QFY  C20  H31  SING  N  N  70  
QFY  C19  H32  SING  N  N  71  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
QFY  SMILES            ACDLabs               12.01  "C12NC(=O)NC1CSC2CCCCC(NCC[N+]43Cc6[n+]([Fe]3[n+]5c(C4)cccc5)cccc6)=O"  
QFY  InChI             InChI                 1.03   "InChI=1S/C24H32N6O2S.Fe/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19;/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32);/q;+3/t20-,21-,23-;/m0./s1"  
QFY  InChIKey          InChI                 1.03   WAWFAHHVBQXZAY-XCZLHMEYSA-N  
QFY  SMILES_CANONICAL  CACTVS                3.385  "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3"  
QFY  SMILES            CACTVS                3.385  "O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3"  
QFY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6"  
QFY  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6"  
#
_pdbx_chem_comp_identifier.comp_id          QFY
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QFY  "Create component"  2019-10-25  RCSB  
QFY  "Initial release"   2020-05-06  RCSB  
##
