data_QG1
#

_chem_comp.id                                   QG1
_chem_comp.name                                 "{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)"
_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                   2
_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                    QG1
_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       6UIY
_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
QG1  C10  C1   C   0  1  N  N  S  17.526  29.194   -9.689   8.560   0.727  -0.720  C10  QG1   1  
QG1  C15  C2   C   0  1  Y  N  N  28.630  25.539  -13.487  -7.988  -1.266   2.019  C15  QG1   2  
QG1  C17  C3   C   0  1  N  N  N  24.522  27.513  -15.541  -3.929   0.904  -1.297  C17  QG1   3  
QG1  C11  C4   C   0  1  N  N  N  24.508  25.239  -14.005  -4.913  -1.314  -0.971  C11  QG1   4  
QG1  C12  C5   C   0  1  Y  N  N  25.950  25.313  -13.609  -6.036  -1.308   0.036  C12  QG1   5  
QG1  C14  C6   C   0  1  Y  N  N  27.927  25.460  -12.302  -8.312  -1.724   0.751  C14  QG1   6  
QG1  O2   O1   O   0  1  N  N  N  14.352  29.494   -8.216   9.016   1.866   2.516  O2   QG1   7  
QG1  C9   C7   C   0  1  N  N  N  15.558  29.410   -8.465   9.076   1.317   1.433  C9   QG1   8  
QG1  N1   N1   N   0  1  N  N  N  16.512  29.551   -7.540  10.022   0.421   1.118  N1   QG1   9  
QG1  N2   N2   N   0  1  N  N  N  16.045  29.200   -9.670   8.201   1.552   0.445  N2   QG1  10  
QG1  C8   C8   C   0  1  N  N  R  17.829  29.463   -8.160   9.803  -0.045  -0.260  C8   QG1  11  
QG1  C7   C9   C   0  1  N  N  N  18.602  28.215   -7.660   9.577  -1.569  -0.250  C7   QG1  12  
QG1  S1   S1   S   0  1  N  N  N  18.021  26.835   -8.608   7.752  -1.707  -0.065  S1   QG1  13  
QG1  C6   C10  C   0  1  N  N  S  18.127  27.854  -10.082   7.383  -0.207  -1.063  C6   QG1  14  
QG1  C5   C11  C   0  1  N  N  N  17.483  27.243  -11.339   6.053   0.417  -0.633  C5   QG1  15  
QG1  C4   C12  C   0  1  N  N  N  18.355  26.132  -11.907   4.899  -0.474  -1.097  C4   QG1  16  
QG1  C3   C13  C   0  1  N  N  N  17.703  25.464  -13.140   3.569   0.150  -0.667  C3   QG1  17  
QG1  C2   C14  C   0  1  N  N  N  18.570  24.349  -13.728   2.415  -0.740  -1.131  C2   QG1  18  
QG1  C1   C15  C   0  1  N  N  N  19.852  24.873  -14.418   1.105  -0.126  -0.708  C1   QG1  19  
QG1  C24  C16  C   0  1  N  N  N  22.050  24.563  -15.048  -1.329  -0.143  -0.599  C24  QG1  20  
QG1  O1   O2   O   0  1  N  N  N  19.825  25.919  -15.086   1.096   0.920  -0.095  O1   QG1  21  
QG1  N6   N3   N   0  1  N  N  N  20.931  24.093  -14.164  -0.056  -0.740  -1.010  N6   QG1  22  
QG1  C23  C17  C   0  1  N  N  N  22.694  25.883  -14.572  -2.483  -1.034  -1.063  C23  QG1  23  
QG1  N3   N4   N   1  1  N  N  N  24.012  26.072  -15.203  -3.761  -0.418  -0.680  N3   QG1  24  
QG1  FE1  FE1  FE  0  0  N  N  N  25.158  25.187  -16.500  -3.979  -0.325   1.214  FE1  QG1  25  
QG1  N4   N5   N   1  1  Y  N  N  26.611  25.418  -14.709  -5.808  -0.858   1.270  N4   QG1  26  
QG1  C16  C18  C   0  1  Y  N  N  27.948  25.482  -14.713  -6.690  -0.833   2.232  C16  QG1  27  
QG1  C13  C19  C   0  1  Y  N  N  26.557  25.294  -12.326  -7.345  -1.744  -0.228  C13  QG1  28  
QG1  N5   N6   N   0  1  Y  N  N  22.645  28.118  -17.111  -6.325   1.092  -1.740  N5   QG1  29  
QG1  C18  C20  C   0  1  Y  N  N  23.467  28.511  -16.104  -5.304   1.435  -0.980  C18  QG1  30  
QG1  C22  C21  C   0  1  Y  N  N  21.650  28.887  -17.635  -7.546   1.531  -1.501  C22  QG1  31  
QG1  C21  C22  C   0  1  Y  N  N  21.429  30.177  -17.155  -7.797   2.375  -0.435  C21  QG1  32  
QG1  C20  C23  C   0  1  Y  N  N  22.260  30.644  -16.135  -6.747   2.757   0.386  C20  QG1  33  
QG1  C19  C24  C   0  1  Y  N  N  23.263  29.804  -15.606  -5.479   2.275   0.103  C19  QG1  34  
QG1  H1   H1   H   0  1  N  N  N  17.930  30.008  -10.308   8.804   1.362  -1.571  H1   QG1  35  
QG1  H2   H2   H   0  1  N  N  N  29.705  25.645  -13.471  -8.722  -1.243   2.811  H2   QG1  36  
QG1  H3   H3   H   0  1  N  N  N  25.323  27.417  -16.289  -3.177   1.587  -0.903  H3   QG1  37  
QG1  H4   H4   H   0  1  N  N  N  24.933  27.947  -14.617  -3.813   0.818  -2.377  H4   QG1  38  
QG1  H5   H5   H   0  1  N  N  N  23.918  25.552  -13.131  -4.537  -2.333  -1.053  H5   QG1  39  
QG1  H6   H6   H   0  1  N  N  N  24.292  24.185  -14.235  -5.326  -1.029  -1.939  H6   QG1  40  
QG1  H7   H7   H   0  1  N  N  N  28.448  25.528  -11.358  -9.315  -2.062   0.534  H7   QG1  41  
QG1  H8   H8   H   0  1  N  N  N  16.347  29.696   -6.564  10.736   0.128   1.705  H8   QG1  42  
QG1  H9   H9   H   0  1  N  N  N  15.478  29.060  -10.482   7.452   2.166   0.490  H9   QG1  43  
QG1  H10  H10  H   0  1  N  N  N  18.423  30.380   -8.032  10.657   0.206  -0.888  H10  QG1  44  
QG1  H11  H11  H   0  1  N  N  N  18.403  28.050   -6.591   9.905  -2.015  -1.189  H11  QG1  45  
QG1  H12  H12  H   0  1  N  N  N  19.682  28.352   -7.815  10.089  -2.030   0.595  H12  QG1  46  
QG1  H13  H13  H   0  1  N  N  N  19.201  27.992  -10.273   7.374  -0.443  -2.127  H13  QG1  47  
QG1  H14  H14  H   0  1  N  N  N  17.359  28.029  -12.099   6.029   0.507   0.453  H14  QG1  48  
QG1  H15  H15  H   0  1  N  N  N  16.498  26.830  -11.075   5.953   1.405  -1.082  H15  QG1  49  
QG1  H16  H16  H   0  1  N  N  N  18.511  25.369  -11.130   4.924  -0.564  -2.183  H16  QG1  50  
QG1  H17  H17  H   0  1  N  N  N  19.325  26.557  -12.204   4.999  -1.462  -0.648  H17  QG1  51  
QG1  H18  H18  H   0  1  N  N  N  17.542  26.230  -13.913   3.545   0.240   0.419  H18  QG1  52  
QG1  H19  H19  H   0  1  N  N  N  16.735  25.037  -12.839   3.470   1.138  -1.116  H19  QG1  53  
QG1  H20  H20  H   0  1  N  N  N  17.974  23.797  -14.470   2.440  -0.831  -2.217  H20  QG1  54  
QG1  H21  H21  H   0  1  N  N  N  18.864  23.669  -12.915   2.515  -1.729  -0.682  H21  QG1  55  
QG1  H22  H22  H   0  1  N  N  N  21.653  24.715  -16.062  -1.353  -0.053   0.487  H22  QG1  56  
QG1  H23  H23  H   0  1  N  N  N  22.827  23.784  -15.071  -1.429   0.845  -1.048  H23  QG1  57  
QG1  H24  H24  H   0  1  N  N  N  20.974  23.341  -13.507  -0.049  -1.577  -1.500  H24  QG1  58  
QG1  H25  H25  H   0  1  N  N  N  22.817  25.852  -13.479  -2.444  -1.144  -2.147  H25  QG1  59  
QG1  H26  H26  H   0  1  N  N  N  22.039  26.724  -14.844  -2.397  -2.014  -0.594  H26  QG1  60  
QG1  H27  H27  H   0  1  N  N  N  28.494  25.490  -15.645  -6.404  -0.469   3.208  H27  QG1  61  
QG1  H28  H28  H   0  1  N  N  N  25.981  25.158  -11.423  -7.594  -2.108  -1.214  H28  QG1  62  
QG1  H29  H29  H   0  1  N  N  N  21.029  28.495  -18.427  -8.358   1.229  -2.145  H29  QG1  63  
QG1  H30  H30  H   0  1  N  N  N  20.641  30.795  -17.559  -8.799   2.732  -0.245  H30  QG1  64  
QG1  H31  H31  H   0  1  N  N  N  22.136  31.646  -15.752  -6.914   3.415   1.226  H31  QG1  65  
QG1  H32  H32  H   0  1  N  N  N  23.886  30.165  -14.801  -4.638   2.552   0.722  H32  QG1  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
QG1  C22  C21  DOUB  Y  N   1  
QG1  C22  N5   SING  Y  N   2  
QG1  C21  C20  SING  Y  N   3  
QG1  N5   C18  DOUB  Y  N   4  
QG1  FE1  N3   SING  N  N   5  
QG1  FE1  N4   SING  N  N   6  
QG1  C20  C19  DOUB  Y  N   7  
QG1  C18  C19  SING  Y  N   8  
QG1  C18  C17  SING  N  N   9  
QG1  C17  N3   SING  N  N  10  
QG1  N3   C23  SING  N  N  11  
QG1  N3   C11  SING  N  N  12  
QG1  O1   C1   DOUB  N  N  13  
QG1  C24  C23  SING  N  N  14  
QG1  C24  N6   SING  N  N  15  
QG1  C16  N4   DOUB  Y  N  16  
QG1  C16  C15  SING  Y  N  17  
QG1  N4   C12  SING  Y  N  18  
QG1  C1   N6   SING  N  N  19  
QG1  C1   C2   SING  N  N  20  
QG1  C11  C12  SING  N  N  21  
QG1  C2   C3   SING  N  N  22  
QG1  C12  C13  DOUB  Y  N  23  
QG1  C15  C14  DOUB  Y  N  24  
QG1  C3   C4   SING  N  N  25  
QG1  C13  C14  SING  Y  N  26  
QG1  C4   C5   SING  N  N  27  
QG1  C5   C6   SING  N  N  28  
QG1  C6   C10  SING  N  N  29  
QG1  C6   S1   SING  N  N  30  
QG1  C10  N2   SING  N  N  31  
QG1  C10  C8   SING  N  N  32  
QG1  N2   C9   SING  N  N  33  
QG1  S1   C7   SING  N  N  34  
QG1  C9   O2   DOUB  N  N  35  
QG1  C9   N1   SING  N  N  36  
QG1  C8   C7   SING  N  N  37  
QG1  C8   N1   SING  N  N  38  
QG1  C10  H1   SING  N  N  39  
QG1  C15  H2   SING  N  N  40  
QG1  C17  H3   SING  N  N  41  
QG1  C17  H4   SING  N  N  42  
QG1  C11  H5   SING  N  N  43  
QG1  C11  H6   SING  N  N  44  
QG1  C14  H7   SING  N  N  45  
QG1  N1   H8   SING  N  N  46  
QG1  N2   H9   SING  N  N  47  
QG1  C8   H10  SING  N  N  48  
QG1  C7   H11  SING  N  N  49  
QG1  C7   H12  SING  N  N  50  
QG1  C6   H13  SING  N  N  51  
QG1  C5   H14  SING  N  N  52  
QG1  C5   H15  SING  N  N  53  
QG1  C4   H16  SING  N  N  54  
QG1  C4   H17  SING  N  N  55  
QG1  C3   H18  SING  N  N  56  
QG1  C3   H19  SING  N  N  57  
QG1  C2   H20  SING  N  N  58  
QG1  C2   H21  SING  N  N  59  
QG1  C24  H22  SING  N  N  60  
QG1  C24  H23  SING  N  N  61  
QG1  N6   H24  SING  N  N  62  
QG1  C23  H25  SING  N  N  63  
QG1  C23  H26  SING  N  N  64  
QG1  C16  H27  SING  N  N  65  
QG1  C13  H28  SING  N  N  66  
QG1  C22  H29  SING  N  N  67  
QG1  C21  H30  SING  N  N  68  
QG1  C20  H31  SING  N  N  69  
QG1  C19  H32  SING  N  N  70  
#   #
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
QG1  SMILES            ACDLabs               12.01  "C12NC(=O)NC1CSC2CCCCC(NCC[N+]5(Cc3ncccc3)Cc4cccc[n+]4[Fe]5)=O"  
QG1  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;+2/t20-,21-,23-;/m0./s1"  
QG1  InChIKey          InChI                 1.03   JVSBDQWKOIBQHU-XCZLHMEYSA-N  
QG1  SMILES_CANONICAL  CACTVS                3.385  "[Fe][n+]1ccccc1CN(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)Cc4ccccn4"  
QG1  SMILES            CACTVS                3.385  "[Fe][n+]1ccccc1CN(CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)Cc4ccccn4"  
QG1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccnc(c1)C[N+]2(Cc3cccc[n+]3[Fe]2)CCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5"  
QG1  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccnc(c1)C[N+]2(Cc3cccc[n+]3[Fe]2)CCNC(=O)CCCCC4C5C(CS4)NC(=O)N5"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
QG1  "SYSTEMATIC NAME"  ACDLabs               12.01  "{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)"  
QG1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[8-(pyridin-2-ylmethyl)-1,8-diazonia-9$l^{2}-ferrabicyclo[4.3.0]nona-1,3,5-trien-8-yl]ethyl]pentanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QG1  "Create component"  2019-10-25  RCSB  
QG1  "Initial release"   2020-05-06  RCSB  
##
