data_A1H1I
# 
_chem_comp.id                                    A1H1I 
_chem_comp.name                                  "(7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H29 Cl2 F N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-22 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        587.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H1I 
_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        8RJZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1H1I C8   C1  C  0 1 N N N N N N -19.515 -12.645 -10.904 -1.752 0.809  -0.189 C8   A1H1I 1  
A1H1I C10  C2  C  0 1 N N N N N N -20.162 -11.029 -9.126  -3.785 0.589  1.246  C10  A1H1I 2  
A1H1I C15  C3  C  0 1 N N N N N N -20.723 -14.232 -8.431  -3.205 -1.332 -1.666 C15  A1H1I 3  
A1H1I C17  C4  C  0 1 Y N N N N N -21.077 -13.317 -6.132  -5.251 -2.608 -0.994 C17  A1H1I 4  
A1H1I C20  C5  C  0 1 Y N N N N N -19.291 -12.346 -4.836  -5.151 -4.384 0.615  C20  A1H1I 5  
A1H1I C21  C6  C  0 1 Y N N N N N -18.404 -12.598 -5.869  -3.787 -4.203 0.729  C21  A1H1I 6  
A1H1I C22  C7  C  0 1 Y N N N N N -18.860 -13.207 -7.033  -3.152 -3.219 -0.016 C22  A1H1I 7  
A1H1I C24  C8  C  0 1 N N N N N N -16.716 -13.834 -8.003  -1.285 -2.566 1.315  C24  A1H1I 8  
A1H1I C26  C9  C  0 1 N N N N N N -16.654 -13.090 -10.437 0.195  -0.643 1.922  C26  A1H1I 9  
A1H1I C28  C10 C  0 1 N N N N N N -16.662 -10.552 -10.299 1.473  0.858  0.389  C28  A1H1I 10 
A1H1I C12  C11 C  0 1 N N N N N N -22.416 -13.244 -9.924  -4.680 0.701  -1.866 C12  A1H1I 11 
A1H1I C16  C12 C  0 1 Y N N N N N -20.202 -13.576 -7.178  -3.889 -2.412 -0.869 C16  A1H1I 12 
A1H1I C18  C13 C  0 1 Y N N N N N -20.598 -12.712 -5.002  -5.883 -3.591 -0.253 C18  A1H1I 13 
A1H1I C25  C14 C  0 1 N N N N N N -15.893 -13.248 -9.132  0.068  -1.897 1.059  C25  A1H1I 14 
A1H1I C29  C15 C  0 1 N N N N N N -15.238 -10.420 -9.779  2.723  0.053  0.634  C29  A1H1I 15 
A1H1I C31  C16 C  0 1 Y N N N N N -13.425 -8.922  -10.185 4.998  -0.040 -0.054 C31  A1H1I 16 
A1H1I C32  C17 C  0 1 Y N N N N N -13.004 -7.682  -10.655 6.081  0.422  -0.790 C32  A1H1I 17 
A1H1I C34  C18 C  0 1 Y N N N N N -11.674 -7.314  -10.603 7.308  -0.204 -0.678 C34  A1H1I 18 
A1H1I C35  C19 C  0 1 Y N N N N N -10.767 -8.201  -10.065 7.457  -1.290 0.167  C35  A1H1I 19 
A1H1I C37  C20 C  0 1 Y N N N N N -11.156 -9.435  -9.589  6.379  -1.751 0.901  C37  A1H1I 20 
A1H1I C38  C21 C  0 1 Y N N N N N -12.492 -9.795  -9.648  5.150  -1.128 0.793  C38  A1H1I 21 
A1H1I C40  C22 C  0 1 N N S N N N -18.433 -11.691 -11.418 -0.914 1.361  0.930  C40  A1H1I 22 
A1H1I C41  C23 C  0 1 N N N N N N -18.165 -11.896 -12.920 -0.537 2.814  0.618  C41  A1H1I 23 
A1H1I C42  C24 C  0 1 Y N N N N N -17.209 -10.853 -13.459 -1.776 3.672  0.645  C42  A1H1I 24 
A1H1I C43  C25 C  0 1 Y N N N N N -15.835 -11.050 -13.383 -2.123 4.348  1.799  C43  A1H1I 25 
A1H1I C44  C26 C  0 1 Y N N N N N -14.953 -10.043 -13.744 -3.260 5.134  1.825  C44  A1H1I 26 
A1H1I C45  C27 C  0 1 Y N N N N N -15.427 -8.829  -14.186 -4.049 5.245  0.695  C45  A1H1I 27 
A1H1I C46  C28 C  0 1 Y N N N N N -16.789 -8.620  -14.269 -3.701 4.569  -0.460 C46  A1H1I 28 
A1H1I C47  C29 C  0 1 Y N N N N N -17.676 -9.624  -13.910 -2.561 3.787  -0.487 C47  A1H1I 29 
A1H1I F19  F1  F  0 1 N N N N N N -21.485 -12.394 -4.034  -7.215 -3.780 -0.375 F19  A1H1I 30 
A1H1I N11  N1  N  0 1 N N N N N N -21.183 -13.243 -9.423  -3.704 -0.006 -1.214 N11  A1H1I 31 
A1H1I N14  N2  N  0 1 N N N N N N -23.124 -14.292 -10.045 -5.061 1.849  -1.410 N14  A1H1I 32 
A1H1I N27  N3  N  0 1 N N N N N N -17.212 -11.751 -10.624 0.332  0.543  1.031  N27  A1H1I 33 
A1H1I N9   N4  N  0 1 N N N N N N -20.278 -12.299 -9.850  -3.057 0.475  -0.020 N9   A1H1I 34 
A1H1I O23  O1  O  0 1 N N N N N N -18.072 -13.392 -8.146  -1.806 -3.056 0.079  O23  A1H1I 35 
A1H1I O30  O2  O  0 1 N N N N N N -14.752 -9.215  -10.348 3.791  0.578  -0.158 O30  A1H1I 36 
A1H1I O39  O3  O  0 1 N N N N N N -17.309 -9.531  -10.401 1.495  1.790  -0.387 O39  A1H1I 37 
A1H1I O7   O4  O  0 1 N N N N N N -19.703 -13.725 -11.449 -1.249 0.665  -1.291 O7   A1H1I 38 
A1H1I CL33 CL1 CL 0 0 N N N N N N -14.171 -6.538  -11.222 5.893  1.783  -1.851 CL33 A1H1I 39 
A1H1I CL36 CL2 CL 0 0 N N N N N N -9.090  -7.739  -9.961  8.999  -2.075 0.306  CL36 A1H1I 40 
A1H1I H10A H1  H  0 0 N N N N N N -20.901 -11.002 -8.311  -4.243 1.576  1.315  H10A A1H1I 41 
A1H1I H10B H2  H  0 0 N N N N N N -19.150 -10.938 -8.706  -4.562 -0.175 1.289  H10B A1H1I 42 
A1H1I H10C H3  H  0 0 N N N N N N -20.348 -10.194 -9.818  -3.093 0.451  2.077  H10C A1H1I 43 
A1H1I H15A H4  H  0 0 N N N N N N -21.566 -14.886 -8.165  -2.128 -1.395 -1.518 H15A A1H1I 44 
A1H1I H15B H5  H  0 0 N N N N N N -19.918 -14.834 -8.877  -3.429 -1.466 -2.726 H15B A1H1I 45 
A1H1I H17  H6  H  0 1 N N N N N N -22.119 -13.589 -6.209  -5.828 -1.998 -1.674 H17  A1H1I 46 
A1H1I H20  H7  H  0 1 N N N N N N -18.959 -11.873 -3.923  -5.643 -5.145 1.200  H20  A1H1I 47 
A1H1I H21  H8  H  0 1 N N N N N N -17.364 -12.323 -5.771  -3.213 -4.825 1.400  H21  A1H1I 48 
A1H1I H24B H9  H  0 0 N N N N N N -16.678 -14.932 -8.048  -1.153 -3.392 2.012  H24B A1H1I 49 
A1H1I H24A H10 H  0 0 N N N N N N -16.315 -13.493 -7.037  -1.977 -1.838 1.739  H24A A1H1I 50 
A1H1I H26B H11 H  0 0 N N N N N N -17.479 -13.817 -10.450 -0.691 -0.534 2.548  H26B A1H1I 51 
A1H1I H26A H12 H  0 0 N N N N N N -15.967 -13.301 -11.270 1.079  -0.724 2.560  H26A A1H1I 52 
A1H1I H1   H13 H  0 1 N Y N N N N -22.838 -12.303 -10.245 -5.131 0.299  -2.761 H1   A1H1I 53 
A1H1I H25A H15 H  0 0 N N N N N N -15.033 -13.909 -9.312  0.868  -2.595 1.315  H25A A1H1I 54 
A1H1I H25B H16 H  0 0 N N N N N N -15.534 -12.256 -8.819  0.145  -1.631 0.005  H25B A1H1I 55 
A1H1I H29B H17 H  0 0 N N N N N N -14.627 -11.275 -10.103 2.991  0.109  1.689  H29B A1H1I 56 
A1H1I H29A H18 H  0 0 N N N N N N -15.231 -10.360 -8.681  2.545  -0.987 0.359  H29A A1H1I 57 
A1H1I H34  H19 H  0 1 N N N N N N -11.352 -6.353  -10.976 8.151  0.154  -1.250 H34  A1H1I 58 
A1H1I H37  H20 H  0 1 N N N N N N -10.426 -10.114 -9.174  6.497  -2.599 1.559  H37  A1H1I 59 
A1H1I H38  H21 H  0 1 N N N N N N -12.808 -10.758 -9.275  4.309  -1.488 1.366  H38  A1H1I 60 
A1H1I H40  H22 H  0 1 N N N N N N -18.840 -10.675 -11.313 -1.438 1.324  1.883  H40  A1H1I 61 
A1H1I H41A H23 H  0 0 N N N N N N -19.117 -11.825 -13.466 0.171  3.174  1.364  H41A A1H1I 62 
A1H1I H41B H24 H  0 0 N N N N N N -17.729 -12.894 -13.073 -0.080 2.866  -0.371 H41B A1H1I 63 
A1H1I H43  H25 H  0 1 N N N N N N -15.450 -11.999 -13.039 -1.507 4.261  2.682  H43  A1H1I 64 
A1H1I H44  H26 H  0 1 N N N N N N -13.888 -10.212 -13.678 -3.531 5.662  2.727  H44  A1H1I 65 
A1H1I H45  H27 H  0 1 N N N N N N -14.738 -8.045  -14.466 -4.937 5.859  0.715  H45  A1H1I 66 
A1H1I H46  H28 H  0 1 N N N N N N -17.166 -7.669  -14.616 -4.318 4.655  -1.342 H46  A1H1I 67 
A1H1I H47  H29 H  0 1 N N N N N N -18.739 -9.449  -13.982 -2.290 3.259  -1.389 H47  A1H1I 68 
A1H1I H3   H30 H  0 1 N N N N N N -24.021 -14.095 -10.441 -5.752 2.350  -1.872 H3   A1H1I 69 
# 
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 
A1H1I C46  C45  DOUB Y N 1  
A1H1I C46  C47  SING Y N 2  
A1H1I C45  C44  SING Y N 3  
A1H1I C47  C42  DOUB Y N 4  
A1H1I C44  C43  DOUB Y N 5  
A1H1I C42  C43  SING Y N 6  
A1H1I C42  C41  SING N N 7  
A1H1I C41  C40  SING N N 8  
A1H1I O7   C8   DOUB N N 9  
A1H1I C40  C8   SING N N 10 
A1H1I C40  N27  SING N N 11 
A1H1I CL33 C32  SING N N 12 
A1H1I C8   N9   SING N N 13 
A1H1I C32  C34  DOUB Y N 14 
A1H1I C32  C31  SING Y N 15 
A1H1I N27  C26  SING N N 16 
A1H1I N27  C28  SING N N 17 
A1H1I C34  C35  SING Y N 18 
A1H1I C26  C25  SING N N 19 
A1H1I O39  C28  DOUB N N 20 
A1H1I O30  C31  SING N N 21 
A1H1I O30  C29  SING N N 22 
A1H1I C28  C29  SING N N 23 
A1H1I C31  C38  DOUB Y N 24 
A1H1I C35  CL36 SING N N 25 
A1H1I C35  C37  DOUB Y N 26 
A1H1I N14  C12  DOUB N N 27 
A1H1I C12  N11  SING N N 28 
A1H1I N9   N11  SING N N 29 
A1H1I N9   C10  SING N N 30 
A1H1I C38  C37  SING Y N 31 
A1H1I N11  C15  SING N N 32 
A1H1I C25  C24  SING N N 33 
A1H1I C15  C16  SING N N 34 
A1H1I O23  C24  SING N N 35 
A1H1I O23  C22  SING N N 36 
A1H1I C16  C22  DOUB Y N 37 
A1H1I C16  C17  SING Y N 38 
A1H1I C22  C21  SING Y N 39 
A1H1I C17  C18  DOUB Y N 40 
A1H1I C21  C20  DOUB Y N 41 
A1H1I C18  C20  SING Y N 42 
A1H1I C18  F19  SING N N 43 
A1H1I C10  H10A SING N N 44 
A1H1I C10  H10B SING N N 45 
A1H1I C10  H10C SING N N 46 
A1H1I C15  H15A SING N N 47 
A1H1I C15  H15B SING N N 48 
A1H1I C17  H17  SING N N 49 
A1H1I C20  H20  SING N N 50 
A1H1I C21  H21  SING N N 51 
A1H1I C24  H24B SING N N 52 
A1H1I C24  H24A SING N N 53 
A1H1I C26  H26B SING N N 54 
A1H1I C26  H26A SING N N 55 
A1H1I C12  H1   SING N N 56 
A1H1I C25  H25A SING N N 57 
A1H1I C25  H25B SING N N 58 
A1H1I C29  H29B SING N N 59 
A1H1I C29  H29A SING N N 60 
A1H1I C34  H34  SING N N 61 
A1H1I C37  H37  SING N N 62 
A1H1I C38  H38  SING N N 63 
A1H1I C40  H40  SING N N 64 
A1H1I C41  H41A SING N N 65 
A1H1I C41  H41B SING N N 66 
A1H1I C43  H43  SING N N 67 
A1H1I C44  H44  SING N N 68 
A1H1I C45  H45  SING N N 69 
A1H1I C46  H46  SING N N 70 
A1H1I C47  H47  SING N N 71 
A1H1I N14  H3   SING N N 72 
# 
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 
A1H1I InChI            InChI                1.06  "InChI=1S/C29H29Cl2FN4O4/c1-34-29(38)25(14-20-6-3-2-4-7-20)36(28(37)18-40-27-10-8-22(30)16-24(27)31)12-5-13-39-26-11-9-23(32)15-21(26)17-35(34)19-33/h2-4,6-11,15-16,19,25,33H,5,12-14,17-18H2,1H3/t25-/m0/s1" 
A1H1I InChIKey         InChI                1.06  NQCXTIOJRFEOCJ-VWLOTQADSA-N                                                                                                                                                                                    
A1H1I SMILES_CANONICAL CACTVS               3.385 "CN1N(Cc2cc(F)ccc2OCCCN([C@@H](Cc3ccccc3)C1=O)C(=O)COc4ccc(Cl)cc4Cl)C=N"                                                                                                                                       
A1H1I SMILES           CACTVS               3.385 "CN1N(Cc2cc(F)ccc2OCCCN([CH](Cc3ccccc3)C1=O)C(=O)COc4ccc(Cl)cc4Cl)C=N"                                                                                                                                         
A1H1I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C(=O)[C@@H](N(CCCOc2ccc(cc2CN1C=N)F)C(=O)COc3ccc(cc3Cl)Cl)Cc4ccccc4"                                                                                                                                       
A1H1I SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C(=O)C(N(CCCOc2ccc(cc2CN1C=N)F)C(=O)COc3ccc(cc3Cl)Cl)Cc4ccccc4"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H1I 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H1I "Create component" 2023-12-22 PDBE 
A1H1I "Initial release"  2024-05-29 RCSB 
A1H1I "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H1I 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C12 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
