data_A1AKO
# 
_chem_comp.id                                    A1AKO 
_chem_comp.name                                  "(4S)-3-(4-chlorophenyl)-N'-[(1E)-ethanimidoyl]-4-phenyl-N-[4-(trifluoromethyl)benzene-1-sulfonyl]-4,5-dihydro-1H-pyrazole-1-carboximidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H21 Cl F3 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-04 
_chem_comp.pdbx_modified_date                    2024-11-15 
_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                        547.980 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AKO 
_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        9B9Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AKO N3  N1  N  0 1 N N N N N N 156.908 147.778 129.165 -0.945 2.034  -0.902 N3  A1AKO 1  
A1AKO C4  C1  C  0 1 N N N N N N 155.917 147.067 129.707 -0.623 0.823  -1.450 C4  A1AKO 2  
A1AKO C7  C2  C  0 1 N N N N N N 154.370 146.919 132.758 2.786  0.268  -0.626 C7  A1AKO 3  
A1AKO C8  C3  C  0 1 Y N N N N N 153.054 146.809 133.412 4.026  0.661  0.069  C8  A1AKO 4  
A1AKO C10 C4  C  0 1 Y N N N N N 151.523 147.476 135.154 5.219  2.184  1.493  C10 A1AKO 5  
A1AKO C13 C5  C  0 1 Y N N N N N 150.850 145.835 133.535 6.332  0.252  0.601  C13 A1AKO 6  
A1AKO C15 C6  C  0 1 N N S N N N 155.550 147.681 133.303 2.624  -0.960 -1.494 C15 A1AKO 7  
A1AKO C17 C7  C  0 1 Y N N N N N 156.259 145.642 134.617 3.858  -3.095 -1.065 C17 A1AKO 8  
A1AKO C20 C8  C  0 1 Y N N N N N 157.173 147.193 136.705 2.318  -3.617 1.171  C20 A1AKO 9  
A1AKO C21 C9  C  0 1 Y N N N N N 156.625 147.792 135.585 2.091  -2.475 0.426  C21 A1AKO 10 
A1AKO C22 C10 C  0 1 N N N N N N 156.487 147.660 132.082 1.157  -0.892 -1.963 C22 A1AKO 11 
A1AKO C24 C11 C  0 1 N N N N N N 153.954 146.806 128.484 -1.270 -1.125 -2.502 C24 A1AKO 12 
A1AKO C26 C12 C  0 1 N N N N N N 153.058 145.954 127.653 -0.958 -1.396 -3.951 C26 A1AKO 13 
A1AKO C28 C13 C  0 1 Y N N N N N 159.684 148.811 128.241 -3.795 1.763  1.197  C28 A1AKO 14 
A1AKO C11 C14 C  0 1 Y N N N N N 150.584 146.606 134.645 6.354  1.400  1.374  C11 A1AKO 15 
A1AKO C14 C15 C  0 1 Y N N N N N 152.086 145.938 132.921 5.176  -0.122 -0.051 C14 A1AKO 16 
A1AKO C16 C16 C  0 1 Y N N N N N 156.160 147.023 134.528 2.864  -2.211 -0.689 C16 A1AKO 17 
A1AKO C18 C17 C  0 1 Y N N N N N 156.808 145.046 135.738 4.078  -4.243 -0.327 C18 A1AKO 18 
A1AKO C19 C18 C  0 1 Y N N N N N 157.265 145.821 136.782 3.308  -4.504 0.791  C19 A1AKO 19 
A1AKO C27 C19 C  0 1 Y N N N N N 158.466 149.088 127.639 -3.542 1.533  -0.143 C27 A1AKO 20 
A1AKO C29 C20 C  0 1 Y N N N N N 160.624 149.820 128.363 -4.623 0.909  1.901  C29 A1AKO 21 
A1AKO C30 C21 C  0 1 Y N N N N N 160.364 151.100 127.889 -5.204 -0.172 1.263  C30 A1AKO 22 
A1AKO C31 C22 C  0 1 N N N N N N 161.368 152.197 128.051 -6.107 -1.103 2.031  C31 A1AKO 23 
A1AKO C35 C23 C  0 1 Y N N N N N 159.138 151.353 127.286 -4.956 -0.398 -0.078 C35 A1AKO 24 
A1AKO C36 C24 C  0 1 Y N N N N N 158.188 150.357 127.157 -4.119 0.449  -0.779 C36 A1AKO 25 
A1AKO C9  C25 C  0 1 Y N N N N N 152.757 147.574 134.535 4.056  1.822  0.846  C9  A1AKO 26 
A1AKO F32 F1  F  0 1 N N N N N N 160.926 153.185 128.826 -6.025 -2.388 1.484  F32 A1AKO 27 
A1AKO F33 F2  F  0 1 N N N N N N 161.690 152.766 126.895 -5.707 -1.140 3.371  F33 A1AKO 28 
A1AKO F34 F3  F  0 1 N N N N N N 162.507 151.774 128.594 -7.426 -0.645 1.950  F34 A1AKO 29 
A1AKO N23 N2  N  0 1 N N N N N N 155.078 146.311 128.944 -1.541 0.125  -2.095 N23 A1AKO 30 
A1AKO N25 N3  N  0 1 N N N N N N 153.545 148.054 128.713 -1.278 -2.104 -1.644 N25 A1AKO 31 
A1AKO N5  N4  N  0 1 N N N N N N 155.670 147.010 131.062 0.649  0.335  -1.331 N5  A1AKO 32 
A1AKO N6  N5  N  0 1 N N N N N N 154.589 146.380 131.608 1.673  0.914  -0.584 N6  A1AKO 33 
A1AKO O1  O1  O  0 1 N N N N N N 157.815 146.632 127.124 -2.507 3.862  -0.347 O1  A1AKO 34 
A1AKO O37 O2  O  0 1 N N N N N N 156.105 148.374 126.844 -2.845 2.490  -2.409 O37 A1AKO 35 
A1AKO S2  S1  S  0 1 N N N N N N 157.216 147.850 127.590 -2.487 2.622  -1.040 S2  A1AKO 36 
A1AKO CL1 CL1 CL 0 0 N N N N N N 149.031 146.478 135.422 7.812  1.860  2.197  CL1 A1AKO 37 
A1AKO H1  H1  H  0 1 N N N N N N 157.498 148.301 129.780 -0.271 2.546  -0.428 H1  A1AKO 38 
A1AKO H3  H3  H  0 1 N N N N N N 151.299 148.074 136.025 5.244  3.081  2.094  H3  A1AKO 39 
A1AKO H4  H4  H  0 1 N N N N N N 150.103 145.158 133.148 7.221  -0.355 0.512  H4  A1AKO 40 
A1AKO H5  H5  H  0 1 N N N N N N 155.261 148.717 133.534 3.303  -0.919 -2.345 H5  A1AKO 41 
A1AKO H6  H6  H  0 1 N N N N N N 155.904 145.027 133.803 4.459  -2.892 -1.939 H6  A1AKO 42 
A1AKO H7  H7  H  0 1 N N N N N N 157.530 147.803 137.522 1.717  -3.821 2.045  H7  A1AKO 43 
A1AKO H8  H8  H  0 1 N N N N N N 156.558 148.869 135.533 1.317  -1.782 0.723  H8  A1AKO 44 
A1AKO H9  H9  H  0 1 N N N N N N 157.397 147.079 132.291 1.105  -0.815 -3.049 H9  A1AKO 45 
A1AKO H10 H10 H  0 1 N N N N N N 156.765 148.680 131.777 0.603  -1.764 -1.615 H10 A1AKO 46 
A1AKO H11 H11 H  0 1 N N N N N N 153.504 144.955 127.538 -0.766 -2.460 -4.089 H11 A1AKO 47 
A1AKO H12 H12 H  0 1 N N N N N N 152.078 145.863 128.145 -1.805 -1.096 -4.567 H12 A1AKO 48 
A1AKO H13 H13 H  0 1 N N N N N N 152.930 146.414 126.662 -0.076 -0.827 -4.245 H13 A1AKO 49 
A1AKO H14 H14 H  0 1 N N N N N N 159.897 147.819 128.611 -3.341 2.607  1.695  H14 A1AKO 50 
A1AKO H15 H15 H  0 1 N N N N N N 152.302 145.336 132.051 5.160  -1.019 -0.654 H15 A1AKO 51 
A1AKO H16 H16 H  0 1 N N N N N N 156.879 143.970 135.795 4.851  -4.936 -0.623 H16 A1AKO 52 
A1AKO H17 H17 H  0 1 N N N N N N 157.693 145.354 137.657 3.486  -5.396 1.373  H17 A1AKO 53 
A1AKO H18 H18 H  0 1 N N N N N N 161.573 149.609 128.833 -4.817 1.086  2.948  H18 A1AKO 54 
A1AKO H19 H19 H  0 1 N N N N N N 158.924 152.343 126.912 -5.410 -1.243 -0.575 H19 A1AKO 55 
A1AKO H20 H20 H  0 1 N N N N N N 157.239 150.566 126.685 -3.925 0.272  -1.826 H20 A1AKO 56 
A1AKO H21 H21 H  0 1 N N N N N N 153.499 148.253 134.929 3.171  2.434  0.939  H21 A1AKO 57 
A1AKO H22 H22 H  0 1 N N N N N N 154.196 148.564 129.275 -1.554 -1.944 -0.728 H22 A1AKO 58 
# 
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 
A1AKO O37 S2  DOUB N N 1  
A1AKO F33 C31 SING N N 2  
A1AKO O1  S2  DOUB N N 3  
A1AKO C36 C35 DOUB Y N 4  
A1AKO C36 C27 SING Y N 5  
A1AKO C35 C30 SING Y N 6  
A1AKO S2  C27 SING N N 7  
A1AKO S2  N3  SING N N 8  
A1AKO C27 C28 DOUB Y N 9  
A1AKO C26 C24 SING N N 10 
A1AKO C30 C31 SING N N 11 
A1AKO C30 C29 DOUB Y N 12 
A1AKO C31 F34 SING N N 13 
A1AKO C31 F32 SING N N 14 
A1AKO C28 C29 SING Y N 15 
A1AKO C24 N25 DOUB N N 16 
A1AKO C24 N23 SING N N 17 
A1AKO N23 C4  DOUB N N 18 
A1AKO N3  C4  SING N N 19 
A1AKO C4  N5  SING N N 20 
A1AKO N5  N6  SING N N 21 
A1AKO N5  C22 SING N N 22 
A1AKO N6  C7  DOUB N N 23 
A1AKO C22 C15 SING N N 24 
A1AKO C7  C15 SING N N 25 
A1AKO C7  C8  SING N N 26 
A1AKO C14 C8  DOUB Y N 27 
A1AKO C14 C13 SING Y N 28 
A1AKO C15 C16 SING N N 29 
A1AKO C8  C9  SING Y N 30 
A1AKO C13 C11 DOUB Y N 31 
A1AKO C16 C17 DOUB Y N 32 
A1AKO C16 C21 SING Y N 33 
A1AKO C9  C10 DOUB Y N 34 
A1AKO C17 C18 SING Y N 35 
A1AKO C11 C10 SING Y N 36 
A1AKO C11 CL1 SING N N 37 
A1AKO C21 C20 DOUB Y N 38 
A1AKO C18 C19 DOUB Y N 39 
A1AKO C20 C19 SING Y N 40 
A1AKO N3  H1  SING N N 41 
A1AKO C10 H3  SING N N 42 
A1AKO C13 H4  SING N N 43 
A1AKO C15 H5  SING N N 44 
A1AKO C17 H6  SING N N 45 
A1AKO C20 H7  SING N N 46 
A1AKO C21 H8  SING N N 47 
A1AKO C22 H9  SING N N 48 
A1AKO C22 H10 SING N N 49 
A1AKO C26 H11 SING N N 50 
A1AKO C26 H12 SING N N 51 
A1AKO C26 H13 SING N N 52 
A1AKO C28 H14 SING N N 53 
A1AKO C14 H15 SING N N 54 
A1AKO C18 H16 SING N N 55 
A1AKO C19 H17 SING N N 56 
A1AKO C29 H18 SING N N 57 
A1AKO C35 H19 SING N N 58 
A1AKO C36 H20 SING N N 59 
A1AKO C9  H21 SING N N 60 
A1AKO N25 H22 SING N N 61 
# 
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 
A1AKO SMILES           ACDLabs              12.01 "O=S(=O)(N/C(=N/C(C)=N)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1)c1ccc(cc1)C(F)(F)F"                                                                                                               
A1AKO InChI            InChI                1.06  "InChI=1S/C25H21ClF3N5O2S/c1-16(30)31-24(33-37(35,36)21-13-9-19(10-14-21)25(27,28)29)34-15-22(17-5-3-2-4-6-17)23(32-34)18-7-11-20(26)12-8-18/h2-14,22H,15H2,1H3,(H2,30,31,33)/t22-/m1/s1" 
A1AKO InChIKey         InChI                1.06  NLXIJZHFEOSWPU-JOCHJYFZSA-N                                                                                                                                                               
A1AKO SMILES_CANONICAL CACTVS               3.385 "CC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[C@H](c3ccccc3)C(=N2)c4ccc(Cl)cc4"                                                                                                           
A1AKO SMILES           CACTVS               3.385 "CC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[CH](c3ccccc3)C(=N2)c4ccc(Cl)cc4"                                                                                                            
A1AKO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\C)/N=C(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[C@@H](C(=N2)c3ccc(cc3)Cl)c4ccccc4"                                                                                                      
A1AKO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=N)N=C(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)N2CC(C(=N2)c3ccc(cc3)Cl)c4ccccc4"                                                                                                                 
# 
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 
A1AKO "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-3-(4-chlorophenyl)-N'-[(1E)-ethanimidoyl]-4-phenyl-N-[4-(trifluoromethyl)benzene-1-sulfonyl]-4,5-dihydro-1H-pyrazole-1-carboximidamide" 
A1AKO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-5-(4-chlorophenyl)-~{N}'-ethanimidoyl-4-phenyl-~{N}-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AKO "Create component" 2024-04-04 RCSB 
A1AKO "Initial release"  2024-11-20 RCSB 
# 
