data_A1H1K
# 
_chem_comp.id                                    A1H1K 
_chem_comp.name                                  "~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H34 Cl N5 O3 S" 
_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                        568.130 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H1K 
_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        8RJY 
_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 
A1H1K N1  N1  N  0 1 N N N N N N 6.854  -2.144 20.748 4.777  0.055  0.168  N1  A1H1K 1  
A1H1K N3  N2  N  0 1 N N N N N N 9.555  0.572  22.788 0.972  -1.580 0.785  N3  A1H1K 2  
A1H1K C4  C1  C  0 1 Y N N N N N 5.193  -0.354 21.219 3.330  0.812  -1.628 C4  A1H1K 3  
A1H1K C5  C2  C  0 1 Y N N N N N 4.652  0.007  19.992 2.586  -0.083 -2.375 C5  A1H1K 4  
A1H1K C6  C3  C  0 1 Y N N N N N 4.276  1.314  19.729 1.289  0.228  -2.734 C6  A1H1K 5  
A1H1K C7  C4  C  0 1 Y N N N N N 4.445  2.264  20.709 0.734  1.435  -2.347 C7  A1H1K 6  
A1H1K C8  C5  C  0 1 Y N N N N N 4.967  1.942  21.941 1.479  2.330  -1.600 C8  A1H1K 7  
A1H1K C10 C6  C  0 1 N N N N N N 8.080  -0.052 19.952 5.720  -2.229 0.403  C10 A1H1K 8  
A1H1K C13 C7  C  0 1 N N N N N N 11.079 -1.350 22.862 2.178  0.012  2.197  C13 A1H1K 9  
A1H1K C15 C8  C  0 1 Y N N N N N 12.232 0.397  24.265 -0.193 0.719  2.579  C15 A1H1K 10 
A1H1K C17 C9  C  0 1 Y N N N N N 14.347 1.331  23.635 -0.949 2.916  2.000  C17 A1H1K 11 
A1H1K C20 C10 C  0 1 N N N N N N 9.966  1.781  22.396 -0.134 -1.019 0.258  C20 A1H1K 12 
A1H1K C21 C11 C  0 1 N N S N N N 9.982  2.933  23.420 -1.434 -1.781 0.248  C21 A1H1K 13 
A1H1K C22 C12 C  0 1 N N N N N N 8.619  3.672  23.532 -1.453 -2.741 -0.943 C22 A1H1K 14 
A1H1K C24 C13 C  0 1 N N N N N N 8.841  5.124  23.957 -0.345 -3.783 -0.776 C24 A1H1K 15 
A1H1K C26 C14 C  0 1 N N N N N N 11.872 4.370  23.952 -3.770 -1.183 0.596  C26 A1H1K 16 
A1H1K C28 C15 C  0 1 Y N N N N N 13.138 5.747  22.160 -6.165 -0.472 0.911  C28 A1H1K 17 
A1H1K O   O1  O  0 1 N N N N N N 11.711 4.239  25.167 -3.943 -2.274 1.106  O   A1H1K 18 
A1H1K C11 C16 C  0 1 N N N N N N 8.756  -1.535 21.886 3.391  -1.730 0.915  C11 A1H1K 19 
A1H1K C12 C17 C  0 1 N N S N N N 9.969  -0.629 22.083 2.206  -0.799 0.900  C12 A1H1K 20 
A1H1K C14 C18 C  0 1 Y N N N N N 12.244 -0.436 23.154 1.074  1.035  2.126  C14 A1H1K 21 
A1H1K C16 C19 C  0 1 Y N N N N N 13.276 1.275  24.500 -1.205 1.658  2.513  C16 A1H1K 22 
A1H1K C18 C20 C  0 1 Y N N N N N 14.374 0.503  22.534 0.317  3.230  1.542  C18 A1H1K 23 
A1H1K C19 C21 C  0 1 Y N N N N N 13.331 -0.376 22.293 1.329  2.291  1.608  C19 A1H1K 24 
A1H1K C2  C22 C  0 1 N N N N N N 6.876  -3.192 19.852 4.987  0.983  1.153  C2  A1H1K 25 
A1H1K C23 C23 C  0 1 N N N N N N 7.922  3.662  22.170 -2.810 -3.446 -1.009 C23 A1H1K 26 
A1H1K C25 C24 C  0 1 N N N N N N 7.708  2.968  24.554 -1.224 -1.955 -2.235 C25 A1H1K 27 
A1H1K C27 C25 C  0 1 Y N N N N N 12.989 5.172  23.418 -4.888 -0.242 0.483  C27 A1H1K 28 
A1H1K C29 C26 C  0 1 Y N N N N N 14.368 6.448  22.040 -7.016 0.581  0.675  C29 A1H1K 29 
A1H1K C3  C27 C  0 1 N N N N N N 5.629  -1.778 21.475 4.745  0.472  -1.237 C3  A1H1K 30 
A1H1K C30 C28 C  0 1 Y N N N N N 15.107 6.394  23.167 -6.458 1.639  0.074  C30 A1H1K 31 
A1H1K C9  C29 C  0 1 Y N N N N N 5.340  0.630  22.187 2.779  2.020  -1.246 C9  A1H1K 32 
A1H1K N2  N3  N  0 1 N N N N N N 7.946  -1.252 20.823 4.597  -1.293 0.502  N2  A1H1K 33 
A1H1K N4  N4  N  0 1 N N N N N N 11.064 3.820  23.036 -2.551 -0.840 0.135  N4  A1H1K 34 
A1H1K N5  N5  N  0 1 N N N N N N 6.084  -4.181 19.912 5.153  2.228  0.844  N5  A1H1K 35 
A1H1K O1  O2  O  0 1 N N N N N N 10.320 2.028  21.246 -0.084 0.100  -0.207 O1  A1H1K 36 
A1H1K O2  O3  O  0 1 N N N N N N 8.538  -2.460 22.649 3.259  -2.873 1.299  O2  A1H1K 37 
A1H1K S1  S1  S  0 1 Y N N N N N 14.350 5.503  24.407 -4.800 1.365  -0.225 S1  A1H1K 38 
A1H1K CL  CL1 CL 0 0 N N N N N N 3.997  3.918  20.380 -0.896 1.827  -2.799 CL  A1H1K 39 
A1H1K H23 H1  H  0 1 N N N N N N 8.951  0.492  23.581 0.951  -2.501 1.088  H23 A1H1K 40 
A1H1K H9  H2  H  0 1 N N N N N N 4.522  -0.746 19.228 3.020  -1.025 -2.678 H9  A1H1K 41 
A1H1K H10 H3  H  0 1 N N N N N N 3.857  1.583  18.770 0.708  -0.470 -3.318 H10 A1H1K 42 
A1H1K H11 H4  H  0 1 N N N N N N 5.084  2.698  22.703 1.047  3.272  -1.297 H11 A1H1K 43 
A1H1K H13 H5  H  0 1 N N N N N N 9.010  0.480  20.200 6.257  -2.254 1.351  H13 A1H1K 44 
A1H1K H15 H6  H  0 1 N N N N N N 8.107  -0.365 18.898 5.344  -3.225 0.172  H15 A1H1K 45 
A1H1K H14 H7  H  0 1 N N N N N N 7.221  0.616  20.114 6.396  -1.903 -0.388 H14 A1H1K 46 
A1H1K H16 H8  H  0 1 N N N N N N 10.666 -1.716 23.814 1.999  -0.657 3.039  H16 A1H1K 47 
A1H1K H17 H9  H  0 1 N N N N N N 11.436 -2.203 22.266 3.134  0.517  2.331  H17 A1H1K 48 
A1H1K H18 H10 H  0 1 N N N N N N 11.400 0.359  24.952 -0.393 -0.264 2.980  H18 A1H1K 49 
A1H1K H20 H11 H  0 1 N N N N N N 15.159 2.019  23.819 -1.740 3.649  1.949  H20 A1H1K 50 
A1H1K H1  H12 H  0 1 N N N N N N 10.208 2.502  24.406 -1.530 -2.349 1.174  H1  A1H1K 51 
A1H1K H29 H13 H  0 1 N N N N N N 9.342  5.148  24.936 -0.529 -4.368 0.125  H29 A1H1K 52 
A1H1K H28 H14 H  0 1 N N N N N N 9.470  5.632  23.211 -0.334 -4.444 -1.643 H28 A1H1K 53 
A1H1K H27 H15 H  0 1 N N N N N N 7.871  5.637  24.029 0.618  -3.279 -0.692 H27 A1H1K 54 
A1H1K H34 H16 H  0 1 N N N N N N 12.406 5.670  21.369 -6.476 -1.392 1.383  H34 A1H1K 55 
A1H1K H   H17 H  0 1 N N N N N N 10.363 -0.355 21.093 2.288  -0.121 0.050  H   A1H1K 56 
A1H1K H19 H18 H  0 1 N N N N N N 13.251 1.920  25.366 -2.196 1.409  2.863  H19 A1H1K 57 
A1H1K H21 H19 H  0 1 N N N N N N 15.213 0.540  21.855 0.517  4.213  1.141  H21 A1H1K 58 
A1H1K H22 H20 H  0 1 N N N N N N 13.364 -1.021 21.427 2.318  2.537  1.250  H22 A1H1K 59 
A1H1K H2  H21 H  0 1 N Y N N N N 7.606  -3.170 19.057 5.015  0.675  2.188  H2  A1H1K 60 
A1H1K H25 H22 H  0 1 N N N N N N 6.957  4.185  22.247 -3.599 -2.704 -1.127 H25 A1H1K 61 
A1H1K H26 H23 H  0 1 N N N N N N 8.556  4.171  21.430 -2.823 -4.130 -1.857 H26 A1H1K 62 
A1H1K H24 H24 H  0 1 N N N N N N 7.751  2.623  21.853 -2.973 -4.006 -0.088 H24 A1H1K 63 
A1H1K H31 H25 H  0 1 N N N N N N 8.195  2.966  25.540 -0.257 -1.453 -2.188 H31 A1H1K 64 
A1H1K H30 H26 H  0 1 N N N N N N 6.749  3.503  24.620 -1.237 -2.639 -3.084 H30 A1H1K 65 
A1H1K H32 H27 H  0 1 N N N N N N 7.529  1.932  24.232 -2.013 -1.213 -2.354 H32 A1H1K 66 
A1H1K H35 H28 H  0 1 N N N N N N 14.677 6.967  21.145 -8.059 0.557  0.953  H35 A1H1K 67 
A1H1K H8  H29 H  0 1 N N N N N N 4.820  -2.454 21.161 5.379  1.349  -1.370 H8  A1H1K 68 
A1H1K H7  H30 H  0 1 N N N N N N 5.811  -1.900 22.553 5.111  -0.340 -1.865 H7  A1H1K 69 
A1H1K H36 H31 H  0 1 N N N N N N 16.074 6.864  23.272 -6.984 2.546  -0.183 H36 A1H1K 70 
A1H1K H12 H32 H  0 1 N N N N N N 5.753  0.368  23.150 3.362  2.720  -0.666 H12 A1H1K 71 
A1H1K H33 H33 H  0 1 N N N N N N 11.210 4.025  22.068 -2.413 0.029  -0.272 H33 A1H1K 72 
A1H1K H37 H34 H  0 1 N N N N N N 6.251  -4.840 19.178 5.302  2.885  1.542  H37 A1H1K 73 
# 
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 
A1H1K C6  C5  DOUB Y N 1  
A1H1K C6  C7  SING Y N 2  
A1H1K C2  N5  DOUB N N 3  
A1H1K C2  N1  SING N N 4  
A1H1K C10 N2  SING N N 5  
A1H1K C5  C4  SING Y N 6  
A1H1K CL  C7  SING N N 7  
A1H1K C7  C8  DOUB Y N 8  
A1H1K N1  N2  SING N N 9  
A1H1K N1  C3  SING N N 10 
A1H1K N2  C11 SING N N 11 
A1H1K C4  C3  SING N N 12 
A1H1K C4  C9  DOUB Y N 13 
A1H1K O1  C20 DOUB N N 14 
A1H1K C11 C12 SING N N 15 
A1H1K C11 O2  DOUB N N 16 
A1H1K C8  C9  SING Y N 17 
A1H1K C29 C28 SING Y N 18 
A1H1K C29 C30 DOUB Y N 19 
A1H1K C12 N3  SING N N 20 
A1H1K C12 C13 SING N N 21 
A1H1K C28 C27 DOUB Y N 22 
A1H1K C23 C22 SING N N 23 
A1H1K C19 C18 DOUB Y N 24 
A1H1K C19 C14 SING Y N 25 
A1H1K C20 N3  SING N N 26 
A1H1K C20 C21 SING N N 27 
A1H1K C18 C17 SING Y N 28 
A1H1K C13 C14 SING N N 29 
A1H1K N4  C21 SING N N 30 
A1H1K N4  C26 SING N N 31 
A1H1K C14 C15 DOUB Y N 32 
A1H1K C30 S1  SING Y N 33 
A1H1K C27 C26 SING N N 34 
A1H1K C27 S1  SING Y N 35 
A1H1K C21 C22 SING N N 36 
A1H1K C22 C24 SING N N 37 
A1H1K C22 C25 SING N N 38 
A1H1K C17 C16 DOUB Y N 39 
A1H1K C26 O   DOUB N N 40 
A1H1K C15 C16 SING Y N 41 
A1H1K N3  H23 SING N N 42 
A1H1K C5  H9  SING N N 43 
A1H1K C6  H10 SING N N 44 
A1H1K C8  H11 SING N N 45 
A1H1K C10 H13 SING N N 46 
A1H1K C10 H15 SING N N 47 
A1H1K C10 H14 SING N N 48 
A1H1K C13 H16 SING N N 49 
A1H1K C13 H17 SING N N 50 
A1H1K C15 H18 SING N N 51 
A1H1K C17 H20 SING N N 52 
A1H1K C21 H1  SING N N 53 
A1H1K C24 H29 SING N N 54 
A1H1K C24 H28 SING N N 55 
A1H1K C24 H27 SING N N 56 
A1H1K C28 H34 SING N N 57 
A1H1K C12 H   SING N N 58 
A1H1K C16 H19 SING N N 59 
A1H1K C18 H21 SING N N 60 
A1H1K C19 H22 SING N N 61 
A1H1K C2  H2  SING N N 62 
A1H1K C23 H25 SING N N 63 
A1H1K C23 H26 SING N N 64 
A1H1K C23 H24 SING N N 65 
A1H1K C25 H31 SING N N 66 
A1H1K C25 H30 SING N N 67 
A1H1K C25 H32 SING N N 68 
A1H1K C29 H35 SING N N 69 
A1H1K C3  H8  SING N N 70 
A1H1K C3  H7  SING N N 71 
A1H1K C30 H36 SING N N 72 
A1H1K C9  H12 SING N N 73 
A1H1K N4  H33 SING N N 74 
A1H1K N5  H37 SING N N 75 
# 
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 
A1H1K InChI            InChI                1.06  "InChI=1S/C29H34ClN5O3S/c1-29(2,3)25(33-26(36)24-11-8-16-39-24)27(37)32-23(17-20-9-6-5-7-10-20)28(38)34(4)35(19-31)18-21-12-14-22(30)15-13-21/h5-16,19,23,25,31H,17-18H2,1-4H3,(H,32,37)(H,33,36)/b31-19-/t23-,25+/m0/s1" 
A1H1K InChIKey         InChI                1.06  KRDFOVBETAPJMT-JNNRUENRSA-N                                                                                                                                                                                               
A1H1K SMILES_CANONICAL CACTVS               3.385 "CN(N(Cc1ccc(Cl)cc1)C=N)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c3sccc3)C(C)(C)C"                                                                                                                                         
A1H1K SMILES           CACTVS               3.385 "CN(N(Cc1ccc(Cl)cc1)C=N)C(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)c3sccc3)C(C)(C)C"                                                                                                                                            
A1H1K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\N(Cc1ccc(cc1)Cl)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)c3cccs3"                                                                                                                                     
A1H1K SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(=O)N(C)N(Cc2ccc(cc2)Cl)C=N)NC(=O)c3cccs3"                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H1K 
_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        "~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H1K "Create component" 2023-12-22 PDBE 
A1H1K "Initial release"  2024-05-29 RCSB 
A1H1K "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H1K 
_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               C2 
_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      ? 
# 
