data_A1H9O
# 
_chem_comp.id                                    A1H9O 
_chem_comp.name                                  "4,4,7,10,10-pentamethyl-3,6,8,11-tetrakis(oxidanylidene)-N-[2-(4-sulfamoylphenyl)ethyl]-2,5,7,9,12-pentazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide containing iron" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H29 Fe N7 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-26 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        639.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9O 
_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        9F2F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1H9O C1  C1  C  0 1 Y N N N N N 40.202 -4.294  0.501   9.383  -0.073 0.041  C1  A1H9O 1  
A1H9O C2  C2  C  0 1 Y N N N N N 38.844 -4.546  0.533   8.709  -1.196 -0.402 C2  A1H9O 2  
A1H9O C3  C3  C  0 1 Y N N N N N 38.109 -4.399  -0.628  7.395  -1.406 -0.028 C3  A1H9O 3  
A1H9O C4  C4  C  0 1 Y N N N N N 40.853 -3.904  -0.645  8.744  0.837  0.862  C4  A1H9O 4  
A1H9O C5  C5  C  0 1 Y N N N N N 40.117 -3.758  -1.824  7.432  0.623  1.242  C5  A1H9O 5  
A1H9O C6  C6  C  0 1 Y N N N N N 38.738 -4.014  -1.779  6.755  -0.493 0.789  C6  A1H9O 6  
A1H9O C7  C7  C  0 1 N N N N N N 37.894 -3.867  -3.067  5.324  -0.726 1.202  C7  A1H9O 7  
A1H9O C8  C8  C  0 1 N N N N N N 38.001 -6.268  -6.017  1.990  0.208  -0.153 C8  A1H9O 8  
A1H9O C9  C9  C  0 1 Y N N N N N 37.179 -6.768  -7.168  0.589  -0.020 0.253  C9  A1H9O 9  
A1H9O C10 C10 C  0 1 Y N N N N N 35.792 -6.803  -7.026  0.319  -0.750 1.410  C10 A1H9O 10 
A1H9O C11 C11 C  0 1 Y N N N N N 37.824 -7.220  -8.317  -0.447 0.506  -0.526 C11 A1H9O 11 
A1H9O C12 C12 C  0 1 Y N N N N N 35.056 -7.296  -8.107  -0.970 -1.074 1.771  C12 A1H9O 12 
A1H9O C13 C13 C  0 1 Y N N N N N 37.077 -7.709  -9.391  -1.758 0.273  -0.113 C13 A1H9O 13 
A1H9O C14 C14 C  0 1 Y N N N N N 35.674 -7.751  -9.277  -2.020 -0.647 0.943  C14 A1H9O 14 
A1H9O C15 C15 C  0 1 N N N N N N 38.787 -8.095  -11.151 -3.527 2.234  -0.670 C15 A1H9O 15 
A1H9O C16 C16 C  0 1 N N N N N N 33.826 -8.741  -10.603 -4.191 -2.270 0.845  C16 A1H9O 16 
A1H9O C17 C17 C  0 1 N N N N N N 33.528 -9.367  -12.015 -4.684 -2.375 -0.631 C17 A1H9O 17 
A1H9O C18 C18 C  0 1 N N N N N N 38.983 -8.802  -12.538 -4.656 2.443  0.346  C18 A1H9O 18 
A1H9O C19 C19 C  0 1 N N N N N N 39.696 -7.788  -13.426 -4.044 2.878  1.679  C19 A1H9O 19 
A1H9O C20 C20 C  0 1 N N N N N N 39.964 -9.939  -12.184 -5.574 3.558  -0.159 C20 A1H9O 20 
A1H9O C21 C21 C  0 1 N N N N N N 32.564 -8.454  -12.785 -5.665 -3.540 -0.770 C21 A1H9O 21 
A1H9O C22 C22 C  0 1 N N N N N N 33.062 -10.777 -11.632 -3.490 -2.586 -1.564 C22 A1H9O 22 
A1H9O C23 C23 C  0 1 N N N N N N 36.311 -11.247 -15.691 -8.619 0.190  -0.508 C23 A1H9O 23 
A1H9O C24 C24 C  0 1 N N N N N N 37.531 -9.992  -14.051 -6.704 0.876  0.708  C24 A1H9O 24 
A1H9O C25 C25 C  0 1 N N N N N N 34.992 -10.291 -13.793 -6.533 -0.600 -1.304 C25 A1H9O 25 
A1H9O C26 C26 C  0 1 N N N N N N 38.289 -5.112  -3.831  4.387  -0.062 0.191  C26 A1H9O 26 
A1H9O N1  N1  N  0 1 N N N N N N 42.587 -5.199  1.656   11.033 1.066  -1.845 N1  A1H9O 27 
A1H9O N2  N2  N  0 1 N N N N N N 37.400 -5.511  -4.945  2.996  -0.288 0.594  N2  A1H9O 28 
A1H9O N3  N3  N  0 1 N N N N N N 36.243 -10.406 -14.483 -7.163 0.147  -0.354 N3  A1H9O 29 
A1H9O N4  N4  N  0 1 N N N N N N 37.624 -9.226  -12.966 -5.432 1.294  0.592  N4  A1H9O 30 
A1H9O N5  N5  N  0 1 N N N N N N 34.822 -9.537  -12.706 -5.355 -1.128 -0.943 N5  A1H9O 31 
A1H9O N6  N6  N  0 1 N N N N N N 35.100 -8.283  -10.465 -3.264 -1.285 0.937  N6  A1H9O 32 
A1H9O N7  N7  N  0 1 N N N N N N 37.524 -8.200  -10.635 -2.827 1.102  -0.501 N7  A1H9O 33 
A1H9O O1  O1  O  0 1 N N N N N N 40.339 -5.297  2.910   11.625 1.044  0.551  O1  A1H9O 34 
A1H9O O2  O2  O  0 1 N N N N N N 41.453 -3.122  2.511   11.591 -1.081 -0.764 O2  A1H9O 35 
A1H9O O3  O3  O  0 1 N N N N N N 39.124 -6.573  -6.054  2.236  0.844  -1.159 O3  A1H9O 36 
A1H9O O4  O4  O  0 1 N N N N N N 39.724 -7.567  -10.570 -3.287 3.028  -1.556 O4  A1H9O 37 
A1H9O O5  O5  O  0 1 N N N N N N 32.904 -8.575  -9.810  -4.575 -2.961 1.765  O5  A1H9O 38 
A1H9O O6  O6  O  0 1 N N N N N N 38.488 -10.305 -14.772 -7.391 1.127  1.679  O6  A1H9O 39 
A1H9O O7  O7  O  0 1 N N N N N N 34.002 -10.720 -14.386 -7.008 -0.766 -2.411 O7  A1H9O 40 
A1H9O S1  S1  S  0 1 N N N N N N 41.140 -4.480  2.037   11.058 0.195  -0.437 S1  A1H9O 41 
A1H9O FE1 FE1 FE 0 0 N N N N N N 36.225 -8.600  -11.913 -4.224 0.009  -0.004 FE1 A1H9O 42 
A1H9O H1  H1  H  0 1 N N N N N N 38.364 -4.853  1.451   9.210  -1.909 -1.041 H1  A1H9O 43 
A1H9O H2  H2  H  0 1 N N N N N N 37.045 -4.587  -0.626  6.869  -2.283 -0.374 H2  A1H9O 44 
A1H9O H3  H3  H  0 1 N N N N N N 41.916 -3.713  -0.635  9.271  1.714  1.208  H3  A1H9O 45 
A1H9O H4  H4  H  0 1 N N N N N N 40.596 -3.457  -2.744  6.932  1.337  1.880  H4  A1H9O 46 
A1H9O H5  H5  H  0 1 N N N N N N 38.161 -2.955  -3.620  5.125  -1.797 1.234  H5  A1H9O 47 
A1H9O H6  H6  H  0 1 N N N N N N 36.817 -3.858  -2.843  5.157  -0.296 2.190  H6  A1H9O 48 
A1H9O H7  H7  H  0 1 N N N N N N 35.309 -6.464  -6.122  1.139  -1.070 2.036  H7  A1H9O 49 
A1H9O H8  H8  H  0 1 N N N N N N 38.902 -7.192  -8.377  -0.237 1.074  -1.421 H8  A1H9O 50 
A1H9O H9  H9  H  0 1 N N N N N N 33.979 -7.327  -8.037  -1.168 -1.641 2.668  H9  A1H9O 51 
A1H9O H10 H10 H  0 1 N N N N N N 40.685 -7.560  -13.002 -4.838 3.047  2.406  H10 A1H9O 52 
A1H9O H11 H11 H  0 1 N N N N N N 39.818 -8.207  -14.436 -3.377 2.097  2.045  H11 A1H9O 53 
A1H9O H12 H12 H  0 1 N N N N N N 39.099 -6.866  -13.481 -3.479 3.799  1.536  H12 A1H9O 54 
A1H9O H13 H13 H  0 1 N N N N N N 39.457 -10.675 -11.543 -5.973 3.285  -1.136 H13 A1H9O 55 
A1H9O H14 H14 H  0 1 N N N N N N 40.305 -10.430 -13.108 -6.396 3.698  0.543  H14 A1H9O 56 
A1H9O H15 H15 H  0 1 N N N N N N 40.830 -9.522  -11.649 -5.007 4.484  -0.245 H15 A1H9O 57 
A1H9O H16 H16 H  0 1 N N N N N N 31.620 -8.363  -12.227 -5.160 -4.473 -0.518 H16 A1H9O 58 
A1H9O H17 H17 H  0 1 N N N N N N 33.017 -7.459  -12.903 -6.507 -3.389 -0.094 H17 A1H9O 59 
A1H9O H18 H18 H  0 1 N N N N N N 32.364 -8.886  -13.777 -6.028 -3.589 -1.796 H18 A1H9O 60 
A1H9O H19 H19 H  0 1 N N N N N N 33.866 -11.295 -11.089 -2.990 -3.520 -1.307 H19 A1H9O 61 
A1H9O H20 H20 H  0 1 N N N N N N 32.172 -10.707 -10.989 -3.839 -2.633 -2.595 H20 A1H9O 62 
A1H9O H21 H21 H  0 1 N N N N N N 32.813 -11.341 -12.543 -2.791 -1.757 -1.454 H21 A1H9O 63 
A1H9O H22 H22 H  0 1 N N N N N N 35.295 -11.544 -15.989 -8.892 1.027  -1.152 H22 A1H9O 64 
A1H9O H23 H23 H  0 1 N N N N N N 36.781 -10.679 -16.507 -8.965 -0.741 -0.957 H23 A1H9O 65 
A1H9O H24 H24 H  0 1 N N N N N N 36.908 -12.146 -15.479 -9.085 0.317  0.469  H24 A1H9O 66 
A1H9O H25 H25 H  0 1 N N N N N N 38.324 -5.947  -3.115  4.586  1.009  0.160  H25 A1H9O 67 
A1H9O H26 H26 H  0 1 N N N N N N 39.293 -4.944  -4.248  4.554  -0.492 -0.796 H26 A1H9O 68 
A1H9O H27 H27 H  0 1 N N N N N N 43.131 -5.316  2.487   10.186 1.325  -2.240 H27 A1H9O 69 
A1H9O H28 H28 H  0 1 N N N N N N 42.416 -6.093  1.241   11.865 1.318  -2.274 H28 A1H9O 70 
A1H9O H29 H29 H  0 1 N N N N N N 36.430 -5.268  -4.955  2.800  -0.795 1.397  H29 A1H9O 71 
# 
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 
A1H9O C23 N3  SING N N 1  
A1H9O O6  C24 DOUB N N 2  
A1H9O N3  C24 SING N N 3  
A1H9O N3  C25 SING N N 4  
A1H9O O7  C25 DOUB N N 5  
A1H9O C24 N4  SING N N 6  
A1H9O C25 N5  SING N N 7  
A1H9O C19 C18 SING N N 8  
A1H9O N4  C18 SING N N 9  
A1H9O N4  FE1 SING N N 10 
A1H9O C21 C17 SING N N 11 
A1H9O N5  C17 SING N N 12 
A1H9O N5  FE1 SING N N 13 
A1H9O C18 C20 SING N N 14 
A1H9O C18 C15 SING N N 15 
A1H9O C17 C22 SING N N 16 
A1H9O C17 C16 SING N N 17 
A1H9O FE1 N7  SING N N 18 
A1H9O FE1 N6  SING N N 19 
A1H9O C15 N7  SING N N 20 
A1H9O C15 O4  DOUB N N 21 
A1H9O N7  C13 SING N N 22 
A1H9O C16 N6  SING N N 23 
A1H9O C16 O5  DOUB N N 24 
A1H9O N6  C14 SING N N 25 
A1H9O C13 C14 DOUB Y N 26 
A1H9O C13 C11 SING Y N 27 
A1H9O C14 C12 SING Y N 28 
A1H9O C11 C9  DOUB Y N 29 
A1H9O C12 C10 DOUB Y N 30 
A1H9O C9  C10 SING Y N 31 
A1H9O C9  C8  SING N N 32 
A1H9O O3  C8  DOUB N N 33 
A1H9O C8  N2  SING N N 34 
A1H9O N2  C26 SING N N 35 
A1H9O C26 C7  SING N N 36 
A1H9O C7  C6  SING N N 37 
A1H9O C5  C6  DOUB Y N 38 
A1H9O C5  C4  SING Y N 39 
A1H9O C6  C3  SING Y N 40 
A1H9O C4  C1  DOUB Y N 41 
A1H9O C3  C2  DOUB Y N 42 
A1H9O C1  C2  SING Y N 43 
A1H9O C1  S1  SING N N 44 
A1H9O N1  S1  SING N N 45 
A1H9O S1  O2  DOUB N N 46 
A1H9O S1  O1  DOUB N N 47 
A1H9O C2  H1  SING N N 48 
A1H9O C3  H2  SING N N 49 
A1H9O C4  H3  SING N N 50 
A1H9O C5  H4  SING N N 51 
A1H9O C7  H5  SING N N 52 
A1H9O C7  H6  SING N N 53 
A1H9O C10 H7  SING N N 54 
A1H9O C11 H8  SING N N 55 
A1H9O C12 H9  SING N N 56 
A1H9O C19 H10 SING N N 57 
A1H9O C19 H11 SING N N 58 
A1H9O C19 H12 SING N N 59 
A1H9O C20 H13 SING N N 60 
A1H9O C20 H14 SING N N 61 
A1H9O C20 H15 SING N N 62 
A1H9O C21 H16 SING N N 63 
A1H9O C21 H17 SING N N 64 
A1H9O C21 H18 SING N N 65 
A1H9O C22 H19 SING N N 66 
A1H9O C22 H20 SING N N 67 
A1H9O C22 H21 SING N N 68 
A1H9O C23 H22 SING N N 69 
A1H9O C23 H23 SING N N 70 
A1H9O C23 H24 SING N N 71 
A1H9O C26 H25 SING N N 72 
A1H9O C26 H26 SING N N 73 
A1H9O N1  H27 SING N N 74 
A1H9O N1  H28 SING N N 75 
A1H9O N2  H29 SING N N 76 
# 
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 
A1H9O InChI            InChI                1.06  "InChI=1S/C26H33N7O7S.Fe/c1-25(2)21(35)29-18-11-8-16(20(34)28-13-12-15-6-9-17(10-7-15)41(27,39)40)14-19(18)30-22(36)26(3,4)32-24(38)33(5)23(37)31-25;/h6-11,14H,12-13H2,1-5H3,(H7,27,28,29,30,31,32,34,35,36,37,38,39,40);/q;+4/p-4" 
A1H9O InChIKey         InChI                1.06  FCEFGHWAAWIBFW-UHFFFAOYSA-J                                                                                                                                                                                                          
A1H9O SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N2C(C)(C)C(=O)N3c4ccc(cc4N5C(=O)C(C)(C)N(C1=O)[Fe@]235)C(=O)NCCc6ccc(cc6)[S](N)(=O)=O"                                                                                                                                      
A1H9O SMILES           CACTVS               3.385 "CN1C(=O)N2C(C)(C)C(=O)N3c4ccc(cc4N5C(=O)C(C)(C)N(C1=O)[Fe]235)C(=O)NCCc6ccc(cc6)[S](N)(=O)=O"                                                                                                                                       
A1H9O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(C(=O)N2c3ccc(cc3N4[Fe]25N1C(=O)N(C(=O)N5C(C4=O)(C)C)C)C(=O)NCCc6ccc(cc6)S(=O)(=O)N)C"                                                                                                                                           
A1H9O SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C(=O)N2c3ccc(cc3N4[Fe]25N1C(=O)N(C(=O)N5C(C4=O)(C)C)C)C(=O)NCCc6ccc(cc6)S(=O)(=O)N)C"                                                                                                                                           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H9O "Create component" 2024-04-26 PDBE 
A1H9O "Initial release"  2025-03-05 RCSB 
# 
