data_A1H1J
# 
_chem_comp.id                                    A1H1J 
_chem_comp.name                                  "(phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 Cl F N4 O3" 
_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                        496.961 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H1J 
_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        8RJV 
_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 
A1H1J N1  N1  N  0 1 N N N N N N 7.877  -0.909 20.527 1.757  -1.383 0.063  N1  A1H1J 1  
A1H1J C4  C1  C  0 1 Y N N N N N 13.102 -0.112 22.312 -2.067 2.384  1.771  C4  A1H1J 2  
A1H1J C5  C2  C  0 1 Y N N N N N 14.144 0.775  22.524 -2.901 3.448  1.484  C5  A1H1J 3  
A1H1J C6  C3  C  0 1 Y N N N N N 14.087 1.680  23.561 -2.596 4.305  0.443  C6  A1H1J 4  
A1H1J C7  C4  C  0 1 Y N N N N N 12.991 1.691  24.395 -1.456 4.098  -0.311 C7  A1H1J 5  
A1H1J C8  C5  C  0 1 Y N N N N N 11.947 0.804  24.188 -0.622 3.033  -0.025 C8  A1H1J 6  
A1H1J C10 C6  C  0 1 N N N N N N 8.108  0.210  19.594 2.705  -2.447 0.401  C10 A1H1J 7  
A1H1J C13 C7  C  0 1 Y N N N N N 5.499  1.212  21.733 4.948  -0.198 0.305  C13 A1H1J 8  
A1H1J C15 C8  C  0 1 Y N N N N N 4.566  2.893  20.313 7.014  0.102  -0.873 C15 A1H1J 9  
A1H1J C17 C9  C  0 1 Y N N N N N 4.488  0.573  19.690 4.994  1.054  -1.737 C17 A1H1J 10 
A1H1J C22 C10 C  0 1 N N N N N N 9.300  4.470  22.724 -4.999 -0.201 -0.906 C22 A1H1J 11 
A1H1J C24 C11 C  0 1 Y N N N N N 10.566 5.514  24.623 -6.708 -2.022 -1.077 C24 A1H1J 12 
A1H1J C26 C12 C  0 1 Y N N N N N 12.929 5.900  24.506 -8.768 -1.919 0.139  C26 A1H1J 13 
A1H1J C28 C13 C  0 1 Y N N N N N 11.784 4.851  22.680 -7.172 -0.146 0.336  C28 A1H1J 14 
A1H1J N   N2  N  0 1 N N N N N N 9.264  0.914  22.671 -1.745 -0.587 0.674  N   A1H1J 15 
A1H1J C   C14 C  0 1 N N N N N N 9.594  2.150  22.259 -2.732 -0.203 -0.159 C   A1H1J 16 
A1H1J O   O1  O  0 1 N N N N N N 10.296 2.399  21.303 -2.491 0.551  -1.081 O   A1H1J 17 
A1H1J C1  C15 C  0 1 N N S N N N 9.761  -0.262 21.977 -0.366 -0.164 0.419  C1  A1H1J 18 
A1H1J C11 C16 C  0 1 N N N N N N 5.559  -1.244 21.080 2.807  0.781  -0.550 C11 A1H1J 19 
A1H1J C12 C17 C  0 1 Y N N N N N 5.162  0.194  20.851 4.290  0.539  -0.664 C12 A1H1J 20 
A1H1J C14 C18 C  0 1 Y N N N N N 5.220  2.536  21.473 6.313  -0.415 0.201  C14 A1H1J 21 
A1H1J C16 C19 C  0 1 Y N N N N N 4.194  1.899  19.422 6.354  0.833  -1.843 C16 A1H1J 22 
A1H1J C18 C20 C  0 1 N N N N N N 6.874  -2.923 19.805 1.728  -0.657 -2.224 C18 A1H1J 23 
A1H1J C2  C21 C  0 1 N N N N N N 10.803 -0.988 22.842 -0.018 1.016  1.328  C2  A1H1J 24 
A1H1J C23 C22 C  0 1 Y N N N N N 10.576 4.941  23.358 -6.330 -0.807 -0.539 C23 A1H1J 25 
A1H1J C25 C23 C  0 1 Y N N N N N 11.737 5.990  25.191 -7.928 -2.578 -0.740 C25 A1H1J 26 
A1H1J C27 C24 C  0 1 Y N N N N N 12.951 5.329  23.252 -8.387 -0.707 0.682  C27 A1H1J 27 
A1H1J C3  C25 C  0 1 Y N N N N N 11.986 -0.100 23.136 -0.927 2.176  1.016  C3  A1H1J 28 
A1H1J C9  C26 C  0 1 N N N N N N 8.602  -1.199 21.645 0.572  -1.309 0.701  C9  A1H1J 29 
A1H1J F   F1  F  0 1 N N N N N N 6.097  0.872  22.887 4.261  -0.701 1.354  F   A1H1J 30 
A1H1J N2  N3  N  0 1 N N N N N N 6.714  -1.644 20.260 2.084  -0.439 -0.919 N2  A1H1J 31 
A1H1J N4  N4  N  0 1 N N N N N N 6.234  -3.963 20.155 2.030  0.215  -3.130 N4  A1H1J 32 
A1H1J O3  O2  O  0 1 N N N N N N 8.358  -2.159 22.354 0.260  -2.165 1.502  O3  A1H1J 33 
A1H1J O4  O3  O  0 1 N N N N N N 9.030  3.079  23.059 -3.986 -0.656 0.030  O4  A1H1J 34 
A1H1J CL  CL1 CL 0 0 N N N N N N 5.703  3.752  22.616 7.142  -1.332 1.419  CL  A1H1J 35 
A1H1J H4  H1  H  0 1 N N N N N N 13.159 -0.819 21.498 -2.303 1.717  2.587  H4  A1H1J 36 
A1H1J H5  H2  H  0 1 N N N N N N 15.006 0.757  21.873 -3.792 3.609  2.073  H5  A1H1J 37 
A1H1J H6  H3  H  0 1 N N N N N N 14.897 2.377  23.719 -3.248 5.136  0.219  H6  A1H1J 38 
A1H1J H7  H4  H  0 1 N N N N N N 12.945 2.394  25.214 -1.218 4.767  -1.124 H7  A1H1J 39 
A1H1J H8  H5  H  0 1 N N N N N N 11.095 0.816  24.852 0.269  2.871  -0.614 H8  A1H1J 40 
A1H1J H11 H6  H  0 1 N N N N N N 9.035  0.733  19.871 2.497  -3.327 -0.208 H11 A1H1J 41 
A1H1J H10 H7  H  0 1 N N N N N N 8.199  -0.180 18.569 3.721  -2.104 0.207  H10 A1H1J 42 
A1H1J H9  H8  H  0 1 N N N N N N 7.262  0.911  19.646 2.604  -2.703 1.456  H9  A1H1J 43 
A1H1J H14 H9  H  0 1 N N N N N N 4.347  3.929  20.102 8.078  -0.067 -0.955 H14 A1H1J 44 
A1H1J H16 H10 H  0 1 N N N N N N 4.188  -0.186 18.983 4.480  1.630  -2.493 H16 A1H1J 45 
A1H1J H25 H11 H  0 1 N N N N N N 9.385  4.566  21.632 -4.726 -0.509 -1.915 H25 A1H1J 46 
A1H1J H24 H12 H  0 1 N N N N N N 8.469  5.094  23.084 -5.071 0.886  -0.864 H24 A1H1J 47 
A1H1J H26 H13 H  0 1 N N N N N N 9.637  5.589  25.169 -6.052 -2.536 -1.764 H26 A1H1J 48 
A1H1J H28 H14 H  0 1 N N N N N N 13.840 6.274  24.949 -9.722 -2.353 0.401  H28 A1H1J 49 
A1H1J H30 H15 H  0 1 N N N N N N 11.814 4.404  21.697 -6.874 0.802  0.760  H30 A1H1J 50 
A1H1J H1  H16 H  0 1 N N N N N N 8.668  0.802  23.466 -1.947 -1.143 1.442  H1  A1H1J 51 
A1H1J H   H17 H  0 1 N N N N N N 10.243 0.044  21.037 -0.266 0.139  -0.624 H   A1H1J 52 
A1H1J H12 H18 H  0 1 N N N N N N 4.706  -1.891 20.828 2.561  1.053  0.476  H12 A1H1J 53 
A1H1J H13 H19 H  0 1 N N N N N N 5.817  -1.375 22.141 2.518  1.590  -1.220 H13 A1H1J 54 
A1H1J H15 H20 H  0 1 N N N N N N 3.672  2.160  18.513 6.902  1.236  -2.682 H15 A1H1J 55 
A1H1J H17 H21 H  0 1 N Y N N N N 7.638  -3.067 19.056 1.195  -1.556 -2.496 H17 A1H1J 56 
A1H1J H2  H22 H  0 1 N N N N N N 10.335 -1.287 23.791 -0.147 0.722  2.370  H2  A1H1J 57 
A1H1J H3  H23 H  0 1 N N N N N N 11.152 -1.884 22.307 1.018  1.311  1.161  H3  A1H1J 58 
A1H1J H27 H24 H  0 1 N N N N N N 11.715 6.434  26.175 -8.226 -3.525 -1.164 H27 A1H1J 59 
A1H1J H29 H25 H  0 1 N N N N N N 13.884 5.254  22.712 -9.045 -0.191 1.365  H29 A1H1J 60 
A1H1J H23 H26 H  0 1 N N N N N N 6.548  -4.778 19.667 1.778  0.061  -4.054 H23 A1H1J 61 
# 
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 
A1H1J C16 C17 DOUB Y N 1  
A1H1J C16 C15 SING Y N 2  
A1H1J C10 N1  SING N N 3  
A1H1J C17 C12 SING Y N 4  
A1H1J C18 N4  DOUB N N 5  
A1H1J C18 N2  SING N N 6  
A1H1J N2  N1  SING N N 7  
A1H1J N2  C11 SING N N 8  
A1H1J C15 C14 DOUB Y N 9  
A1H1J N1  C9  SING N N 10 
A1H1J C12 C11 SING N N 11 
A1H1J C12 C13 DOUB Y N 12 
A1H1J O   C   DOUB N N 13 
A1H1J C14 C13 SING Y N 14 
A1H1J C14 CL  SING N N 15 
A1H1J C9  C1  SING N N 16 
A1H1J C9  O3  DOUB N N 17 
A1H1J C13 F   SING N N 18 
A1H1J C1  N   SING N N 19 
A1H1J C1  C2  SING N N 20 
A1H1J C   N   SING N N 21 
A1H1J C   O4  SING N N 22 
A1H1J C4  C5  DOUB Y N 23 
A1H1J C4  C3  SING Y N 24 
A1H1J C5  C6  SING Y N 25 
A1H1J C28 C27 DOUB Y N 26 
A1H1J C28 C23 SING Y N 27 
A1H1J C22 O4  SING N N 28 
A1H1J C22 C23 SING N N 29 
A1H1J C2  C3  SING N N 30 
A1H1J C3  C8  DOUB Y N 31 
A1H1J C27 C26 SING Y N 32 
A1H1J C23 C24 DOUB Y N 33 
A1H1J C6  C7  DOUB Y N 34 
A1H1J C8  C7  SING Y N 35 
A1H1J C26 C25 DOUB Y N 36 
A1H1J C24 C25 SING Y N 37 
A1H1J C4  H4  SING N N 38 
A1H1J C5  H5  SING N N 39 
A1H1J C6  H6  SING N N 40 
A1H1J C7  H7  SING N N 41 
A1H1J C8  H8  SING N N 42 
A1H1J C10 H11 SING N N 43 
A1H1J C10 H10 SING N N 44 
A1H1J C10 H9  SING N N 45 
A1H1J C15 H14 SING N N 46 
A1H1J C17 H16 SING N N 47 
A1H1J C22 H25 SING N N 48 
A1H1J C22 H24 SING N N 49 
A1H1J C24 H26 SING N N 50 
A1H1J C26 H28 SING N N 51 
A1H1J C28 H30 SING N N 52 
A1H1J N   H1  SING N N 53 
A1H1J C1  H   SING N N 54 
A1H1J C11 H12 SING N N 55 
A1H1J C11 H13 SING N N 56 
A1H1J C16 H15 SING N N 57 
A1H1J C18 H17 SING N N 58 
A1H1J C2  H2  SING N N 59 
A1H1J C2  H3  SING N N 60 
A1H1J C25 H27 SING N N 61 
A1H1J C27 H29 SING N N 62 
A1H1J N4  H23 SING N N 63 
# 
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 
A1H1J InChI            InChI                1.06  "InChI=1S/C26H26ClFN4O3/c1-31(32(18-29)16-21-13-8-14-22(27)24(21)28)25(33)23(15-19-9-4-2-5-10-19)30-26(34)35-17-20-11-6-3-7-12-20/h2-14,18,23,29H,15-17H2,1H3,(H,30,34)/b29-18-/t23-/m0/s1" 
A1H1J InChIKey         InChI                1.06  BOZJGVNWUGIXOM-FVEJEDPZSA-N                                                                                                                                                                 
A1H1J SMILES_CANONICAL CACTVS               3.385 "CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3"                                                                                                                             
A1H1J SMILES           CACTVS               3.385 "CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3"                                                                                                                              
A1H1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\N(Cc1cccc(c1F)Cl)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3"                                                                                                                        
A1H1J SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2)N(Cc3cccc(c3F)Cl)C=N"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H1J 
_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        "(phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H1J "Create component" 2023-12-22 PDBE 
A1H1J "Initial release"  2024-05-29 RCSB 
A1H1J "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H1J 
_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               C18 
_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      ? 
# 
