data_A1AKN
# 
_chem_comp.id                                    A1AKN 
_chem_comp.name                                  "N-(N-{(E)-[(4S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl][4-(trifluoromethyl)benzene-1-sulfonamido]methylidene}carbamimidoyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H22 Cl F3 N6 O3 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                        591.004 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AKN 
_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        9BA0 
_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 
A1AKN CAA  C1  C  0 1 Y N N N N N 111.188 111.299 83.933 -3.983 -1.308 -0.372 CAA  A1AKN 1  
A1AKN CAB  C2  C  0 1 Y N N N N N 110.591 112.477 83.504 -4.008 -0.492 0.744  CAB  A1AKN 2  
A1AKN CAC  C3  C  0 1 Y N N N N N 111.294 113.673 83.569 -4.691 0.709  0.706  CAC  A1AKN 3  
A1AKN CAD  C4  C  0 1 Y N N N N N 112.588 113.691 84.073 -5.347 1.095  -0.447 CAD  A1AKN 4  
A1AKN CAE  C5  C  0 1 Y N N N N N 113.181 112.514 84.513 -5.322 0.280  -1.563 CAE  A1AKN 5  
A1AKN CAF  C6  C  0 1 Y N N N N N 112.478 111.318 84.447 -4.640 -0.922 -1.525 CAF  A1AKN 6  
A1AKN CAG  C7  C  0 1 N N N N N N 113.289 114.888 84.141 -6.092 2.405  -0.488 CAG  A1AKN 7  
A1AKN CAL  C8  C  0 1 N N N N N N 108.289 109.250 85.342 -0.748 -1.723 -0.056 CAL  A1AKN 8  
A1AKN CAO  C9  C  0 1 N N N N N N 108.602 109.054 87.729 1.455  -2.446 -1.058 CAO  A1AKN 9  
A1AKN CAP  C10 C  0 1 N N S N N N 107.644 108.781 88.870 2.738  -1.629 -1.310 CAP  A1AKN 10 
A1AKN CAQ  C11 C  0 1 N N N N N N 106.446 108.562 88.207 2.391  -0.244 -0.812 CAQ  A1AKN 11 
A1AKN CAS  C12 C  0 1 N N N N N N 106.350 109.014 83.848 -0.386 -0.474 1.854  CAS  A1AKN 12 
A1AKN CAV  C13 C  0 1 N N N N N N 104.140 108.506 84.379 0.324  1.639  2.654  CAV  A1AKN 13 
A1AKN CAW  C14 C  0 1 N N N N N N 103.136 108.188 85.480 0.043  3.093  2.932  CAW  A1AKN 14 
A1AKN CBB  C15 C  0 1 Y N N N N N 108.043 107.656 89.583 3.891  -2.200 -0.525 CBB  A1AKN 15 
A1AKN CBC  C16 C  0 1 Y N N N N N 105.318 108.283 88.859 3.297  0.919  -0.833 CBC  A1AKN 16 
A1AKN CBD  C17 C  0 1 Y N N N N N 108.063 106.405 88.980 3.820  -2.272 0.854  CBD  A1AKN 17 
A1AKN CBE  C18 C  0 1 Y N N N N N 108.465 105.294 89.711 4.877  -2.795 1.574  CBE  A1AKN 18 
A1AKN CBF  C19 C  0 1 Y N N N N N 108.845 105.434 91.040 6.006  -3.247 0.915  CBF  A1AKN 19 
A1AKN CBG  C20 C  0 1 Y N N N N N 108.827 106.685 91.642 6.076  -3.175 -0.463 CBG  A1AKN 20 
A1AKN CBH  C21 C  0 1 Y N N N N N 108.425 107.795 90.911 5.017  -2.656 -1.184 CBH  A1AKN 21 
A1AKN CBI  C22 C  0 1 Y N N N N N 104.490 107.258 88.423 4.539  0.830  -1.467 CBI  A1AKN 22 
A1AKN CBJ  C23 C  0 1 Y N N N N N 103.317 106.966 89.109 5.381  1.922  -1.483 CBJ  A1AKN 23 
A1AKN CBK  C24 C  0 1 Y N N N N N 102.975 107.696 90.241 4.998  3.105  -0.873 CBK  A1AKN 24 
A1AKN CBL  C25 C  0 1 Y N N N N N 103.806 108.717 90.683 3.769  3.200  -0.243 CBL  A1AKN 25 
A1AKN CBM  C26 C  0 1 Y N N N N N 104.978 109.007 89.995 2.915  2.117  -0.224 CBM  A1AKN 26 
A1AKN FAY  F1  F  0 1 N N N N N N 112.920 115.673 83.136 -7.170 2.301  -1.374 FAY  A1AKN 27 
A1AKN FAZ  F2  F  0 1 N N N N N N 114.587 114.643 84.059 -6.568 2.711  0.791  FAZ  A1AKN 28 
A1AKN FBA  F3  F  0 1 N N N N N N 113.024 115.490 85.292 -5.229 3.418  -0.920 FBA  A1AKN 29 
A1AKN NAI  N1  N  0 1 N N N N N N 109.604 109.514 85.319 -1.555 -2.526 -0.813 NAI  A1AKN 30 
A1AKN NAM  N2  N  0 1 N N N N N N 107.638 109.237 84.161 -1.206 -1.195 1.064  NAM  A1AKN 31 
A1AKN NAN  N3  N  0 1 N N N N N N 107.724 109.010 86.540 0.535  -1.467 -0.458 NAN  A1AKN 32 
A1AKN NAR  N4  N  0 1 N N N N N N 106.544 108.731 86.879 1.182  -0.237 -0.366 NAR  A1AKN 33 
A1AKN NAT  N5  N  0 1 N N N N N N 105.410 108.725 84.751 -0.582 0.892  1.993  NAT  A1AKN 34 
A1AKN NAU  N6  N  0 1 N N N N N N 105.992 109.071 82.558 0.595  -1.062 2.490  NAU  A1AKN 35 
A1AKN OAJ  O1  O  0 1 N N N N N N 109.244 109.893 82.768 -3.030 -3.214 1.041  OAJ  A1AKN 36 
A1AKN OAK  O2  O  0 1 N N N N N N 111.275 108.667 83.535 -3.685 -3.660 -1.329 OAK  A1AKN 37 
A1AKN OAX  O3  O  0 1 N N N N N N 103.809 108.560 83.196 1.365  1.141  3.026  OAX  A1AKN 38 
A1AKN SAH  S1  S  0 1 N N N N N N 110.307 109.804 83.863 -3.107 -2.836 -0.326 SAH  A1AKN 39 
A1AKN CLBN CL1 CL 0 0 N N N N N N 101.522 107.335 91.096 6.065  4.475  -0.898 CLBN A1AKN 40 
A1AKN H1   H1  H  0 1 N N N N N N 109.582 112.463 83.120 -3.495 -0.794 1.645  H1   A1AKN 41 
A1AKN H2   H2  H  0 1 N N N N N N 110.834 114.589 83.228 -4.711 1.346  1.578  H2   A1AKN 42 
A1AKN H3   H3  H  0 1 N N N N N N 114.187 112.529 84.906 -5.835 0.581  -2.464 H3   A1AKN 43 
A1AKN H4   H4  H  0 1 N N N N N N 112.934 110.403 84.795 -4.621 -1.560 -2.397 H4   A1AKN 44 
A1AKN H5   H5  H  0 1 N N N N N N 109.382 108.280 87.674 1.052  -2.826 -1.996 H5   A1AKN 45 
A1AKN H6   H6  H  0 1 N N N N N N 109.073 110.042 87.836 1.652  -3.265 -0.366 H6   A1AKN 46 
A1AKN H7   H7  H  0 1 N N N N N N 107.586 109.666 89.520 2.974  -1.607 -2.373 H7   A1AKN 47 
A1AKN H8   H8  H  0 1 N N N N N N 102.142 108.031 85.036 -0.465 3.188  3.892  H8   A1AKN 48 
A1AKN H9   H9  H  0 1 N N N N N N 103.449 107.276 86.010 0.983  3.645  2.963  H9   A1AKN 49 
A1AKN H10  H10 H  0 1 N N N N N N 103.092 109.027 86.190 -0.591 3.498  2.143  H10  A1AKN 50 
A1AKN H11  H11 H  0 1 N N N N N N 107.767 106.296 87.947 2.938  -1.919 1.369  H11  A1AKN 51 
A1AKN H12  H12 H  0 1 N N N N N N 108.482 104.320 89.245 4.822  -2.851 2.651  H12  A1AKN 52 
A1AKN H13  H13 H  0 1 N N N N N N 109.155 104.568 91.606 6.832  -3.655 1.478  H13  A1AKN 53 
A1AKN H14  H14 H  0 1 N N N N N N 109.124 106.794 92.674 6.958  -3.528 -0.978 H14  A1AKN 54 
A1AKN H15  H15 H  0 1 N N N N N N 108.409 108.769 91.377 5.071  -2.603 -2.261 H15  A1AKN 55 
A1AKN H16  H16 H  0 1 N N N N N N 104.758 106.685 87.548 4.839  -0.092 -1.942 H16  A1AKN 56 
A1AKN H17  H17 H  0 1 N N N N N N 102.672 106.172 88.763 6.341  1.854  -1.972 H17  A1AKN 57 
A1AKN H18  H18 H  0 1 N N N N N N 103.541 109.286 91.562 3.477  4.125  0.232  H18  A1AKN 58 
A1AKN H19  H19 H  0 1 N N N N N N 105.626 109.797 90.344 1.954  2.194  0.264  H19  A1AKN 59 
A1AKN H20  H20 H  0 1 N N N N N N 110.140 109.534 86.163 -1.218 -2.914 -1.636 H20  A1AKN 60 
A1AKN H21  H21 H  0 1 N N N N N N 105.656 108.671 85.719 -1.371 1.310  1.613  H21  A1AKN 61 
A1AKN H22  H22 H  0 1 N N N N N N 105.019 108.880 82.431 1.125  -0.564 3.131  H22  A1AKN 62 
# 
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 
A1AKN NAU CAS  DOUB N N 1  
A1AKN OAJ SAH  DOUB N N 2  
A1AKN FAY CAG  SING N N 3  
A1AKN OAX CAV  DOUB N N 4  
A1AKN CAB CAC  DOUB Y N 5  
A1AKN CAB CAA  SING Y N 6  
A1AKN OAK SAH  DOUB N N 7  
A1AKN CAC CAD  SING Y N 8  
A1AKN CAS NAM  SING N N 9  
A1AKN CAS NAT  SING N N 10 
A1AKN SAH CAA  SING N N 11 
A1AKN SAH NAI  SING N N 12 
A1AKN CAA CAF  DOUB Y N 13 
A1AKN FAZ CAG  SING N N 14 
A1AKN CAD CAG  SING N N 15 
A1AKN CAD CAE  DOUB Y N 16 
A1AKN CAG FBA  SING N N 17 
A1AKN NAM CAL  DOUB N N 18 
A1AKN CAV NAT  SING N N 19 
A1AKN CAV CAW  SING N N 20 
A1AKN CAF CAE  SING Y N 21 
A1AKN NAI CAL  SING N N 22 
A1AKN CAL NAN  SING N N 23 
A1AKN NAN NAR  SING N N 24 
A1AKN NAN CAO  SING N N 25 
A1AKN NAR CAQ  DOUB N N 26 
A1AKN CAO CAP  SING N N 27 
A1AKN CAQ CBC  SING N N 28 
A1AKN CAQ CAP  SING N N 29 
A1AKN CBI CBC  DOUB Y N 30 
A1AKN CBI CBJ  SING Y N 31 
A1AKN CBC CBM  SING Y N 32 
A1AKN CAP CBB  SING N N 33 
A1AKN CBD CBB  DOUB Y N 34 
A1AKN CBD CBE  SING Y N 35 
A1AKN CBJ CBK  DOUB Y N 36 
A1AKN CBB CBH  SING Y N 37 
A1AKN CBE CBF  DOUB Y N 38 
A1AKN CBM CBL  DOUB Y N 39 
A1AKN CBK CBL  SING Y N 40 
A1AKN CBK CLBN SING N N 41 
A1AKN CBH CBG  DOUB Y N 42 
A1AKN CBF CBG  SING Y N 43 
A1AKN CAB H1   SING N N 44 
A1AKN CAC H2   SING N N 45 
A1AKN CAE H3   SING N N 46 
A1AKN CAF H4   SING N N 47 
A1AKN CAO H5   SING N N 48 
A1AKN CAO H6   SING N N 49 
A1AKN CAP H7   SING N N 50 
A1AKN CAW H8   SING N N 51 
A1AKN CAW H9   SING N N 52 
A1AKN CAW H10  SING N N 53 
A1AKN CBD H11  SING N N 54 
A1AKN CBE H12  SING N N 55 
A1AKN CBF H13  SING N N 56 
A1AKN CBG H14  SING N N 57 
A1AKN CBH H15  SING N N 58 
A1AKN CBI H16  SING N N 59 
A1AKN CBJ H17  SING N N 60 
A1AKN CBL H18  SING N N 61 
A1AKN CBM H19  SING N N 62 
A1AKN NAI H20  SING N N 63 
A1AKN NAT H21  SING N N 64 
A1AKN NAU H22  SING N N 65 
# 
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 
A1AKN SMILES           ACDLabs              12.01 "O=S(=O)(N/C(=N/C(=N)NC(C)=O)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1)c1ccc(cc1)C(F)(F)F"                                                                                                                        
A1AKN InChI            InChI                1.06  "InChI=1S/C26H22ClF3N6O3S/c1-16(37)32-24(31)33-25(35-40(38,39)21-13-9-19(10-14-21)26(28,29)30)36-15-22(17-5-3-2-4-6-17)23(34-36)18-7-11-20(27)12-8-18/h2-14,22H,15H2,1H3,(H3,31,32,33,35,37)/t22-/m1/s1" 
A1AKN InChIKey         InChI                1.06  GYJPQNPVIJXXTA-JOCHJYFZSA-N                                                                                                                                                                              
A1AKN SMILES_CANONICAL CACTVS               3.385 "CC(=O)NC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[C@H](c3ccccc3)C(=N2)c4ccc(Cl)cc4"                                                                                                                    
A1AKN SMILES           CACTVS               3.385 "CC(=O)NC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[CH](c3ccccc3)C(=N2)c4ccc(Cl)cc4"                                                                                                                     
A1AKN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/NC(=O)C)\N=C(\NS(=O)(=O)c1ccc(cc1)C(F)(F)F)/N2C[C@@H](C(=N2)c3ccc(cc3)Cl)c4ccccc4"                                                                                                             
A1AKN SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(=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 
A1AKN "SYSTEMATIC NAME" ACDLabs              12.01 "N-(N-{(E)-[(4S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl][4-(trifluoromethyl)benzene-1-sulfonamido]methylidene}carbamimidoyl)acetamide"               
A1AKN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(~{N}~{E})-~{N}-[[(4~{S})-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[[4-(trifluoromethyl)phenyl]sulfonylamino]methylidene]carbamimidoyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AKN "Create component" 2024-04-04 RCSB 
A1AKN "Initial release"  2024-11-20 RCSB 
# 
