data_A1BW6
# 
_chem_comp.id                                    A1BW6 
_chem_comp.name                                  "N-[(1r,4r)-4-{3-[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]-2,4-difluorophenyl}cyclohexyl]prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 F2 N7 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-18 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        545.562 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BW6 
_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        9ND3 
_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 
A1BW6 N1  N1  N 0 1 Y N N N N N -7.617  -10.457 9.338  -1.001  1.882  0.508  N1  A1BW6 1  
A1BW6 N3  N2  N 0 1 N N N N N N -5.151  -9.760  7.007  -3.151  -0.569 -0.874 N3  A1BW6 2  
A1BW6 C4  C1  C 0 1 Y N N N N N -6.073  -9.825  8.019  -2.496  0.447  -0.182 C4  A1BW6 3  
A1BW6 C5  C2  C 0 1 Y N N N N N -5.244  -10.337 5.715  -4.501  -0.828 -0.623 C5  A1BW6 4  
A1BW6 C6  C3  C 0 1 Y N N N N N -4.159  -10.238 4.862  -5.345  0.202  -0.228 C6  A1BW6 5  
A1BW6 C7  C4  C 0 1 Y N N N N N -4.217  -10.766 3.589  -6.679  -0.058 0.020  C7  A1BW6 6  
A1BW6 C8  C5  C 0 1 Y N N N N N -5.375  -11.381 3.162  -7.174  -1.341 -0.124 C8  A1BW6 7  
A1BW6 C10 C6  C 0 1 Y N N N N N -6.416  -10.939 5.273  -5.002  -2.115 -0.773 C10 A1BW6 8  
A1BW6 C13 C7  C 0 1 Y N N N N N -8.875  -15.006 9.691  2.596   2.353  -2.209 C13 A1BW6 9  
A1BW6 C15 C8  C 0 1 Y N N N N N -9.430  -14.115 7.527  3.399   0.997  -0.398 C15 A1BW6 10 
A1BW6 C17 C9  C 0 1 N N N N N N -10.654 -15.555 5.773  5.797   0.799  0.199  C17 A1BW6 11 
A1BW6 C20 C10 C 0 1 N N N N N N -9.979  -17.248 1.563  9.287   -2.105 0.147  C20 A1BW6 12 
A1BW6 C21 C11 C 0 1 N N N N N N -10.194 -17.331 0.108  10.311  -3.001 0.705  C21 A1BW6 13 
A1BW6 C22 C12 C 0 1 N N N N N N -11.185 -16.718 -0.485 11.591  -2.828 0.389  C22 A1BW6 14 
A1BW6 C24 C13 C 0 1 N N N N N N -8.576  -14.274 5.170  4.556   -1.176 -0.695 C24 A1BW6 15 
A1BW6 C1  C14 C 0 1 Y N N N N N -9.228  -12.835 8.047  2.299   1.345  0.362  C1  A1BW6 16 
A1BW6 C11 C15 C 0 1 Y N N N N N -7.173  -9.210  9.720  -2.138  2.044  1.244  C11 A1BW6 17 
A1BW6 C12 C16 C 0 1 Y N N N N N -8.683  -13.730 10.158 1.483   2.702  -1.467 C12 A1BW6 18 
A1BW6 C14 C17 C 0 1 Y N N N N N -9.230  -15.200 8.367  3.549   1.504  -1.676 C14 A1BW6 19 
A1BW6 C16 C18 C 0 1 N N N N N N -9.816  -14.310 6.065  4.448   0.079  0.174  C16 A1BW6 20 
A1BW6 C18 C19 C 0 1 N N N N N N -10.946 -15.688 4.272  6.862   -0.133 0.780  C18 A1BW6 21 
A1BW6 C19 C20 C 0 1 N N N N N N -9.662  -15.759 3.466  6.970   -1.388 -0.089 C19 A1BW6 22 
A1BW6 C2  C21 C 0 1 Y N N N N N -8.847  -12.623 9.362  1.326   2.199  -0.171 C2  A1BW6 23 
A1BW6 C23 C22 C 0 1 N N N N N N -8.863  -14.488 3.678  5.620   -2.108 -0.114 C23 A1BW6 24 
A1BW6 C3  C23 C 0 1 N N N N N N -8.596  -11.263 9.944  0.149   2.575  0.632  C3  A1BW6 25 
A1BW6 C9  C24 C 0 1 Y N N N N N -6.487  -11.456 3.995  -6.335  -2.369 -0.517 C9  A1BW6 26 
A1BW6 F1  F1  F 0 1 N N N N N N -9.408  -11.775 7.243  2.154   0.849  1.611  F1  A1BW6 27 
A1BW6 F2  F2  F 0 1 N N N N N N -8.337  -13.568 11.455 0.551   3.527  -1.992 F2  A1BW6 28 
A1BW6 N2  N3  N 0 1 Y N N N N N -6.876  -10.855 8.248  -1.266  0.845  -0.402 N2  A1BW6 29 
A1BW6 N4  N4  N 0 1 N N N N N N -6.867  -12.562 1.302  -9.690  -1.457 -1.232 N4  A1BW6 30 
A1BW6 N5  N5  N 0 1 Y N N N N N -6.244  -8.808  8.876  -3.024  1.176  0.809  N5  A1BW6 31 
A1BW6 N6  N6  N 0 1 N N N N N N -7.686  -8.494  10.727 -2.323  2.955  2.263  N6  A1BW6 32 
A1BW6 N7  N7  N 0 1 N N N N N N -9.928  -16.005 2.052  7.990   -2.281 0.467  N7  A1BW6 33 
A1BW6 O1  O1  O 0 1 N N N N N N -5.344  -10.860 0.641  -8.967  -3.051 0.508  O1  A1BW6 34 
A1BW6 O2  O2  O 0 1 N N N N N N -4.525  -13.092 1.361  -9.325  -0.642 1.068  O2  A1BW6 35 
A1BW6 O3  O3  O 0 1 N N N N N N -9.129  -10.909 10.967 0.214   3.509  1.406  O3  A1BW6 36 
A1BW6 O4  O4  O 0 1 N N N N N N -9.918  -18.265 2.255  9.611   -1.204 -0.603 O4  A1BW6 37 
A1BW6 S1  S1  S 0 1 N N N N N N -5.431  -11.993 1.510  -8.875  -1.668 0.194  S1  A1BW6 38 
A1BW6 H1  H1  H 0 1 N N N N N N -4.316  -9.246  7.202  -2.670  -1.097 -1.531 H1  A1BW6 39 
A1BW6 H2  H2  H 0 1 N N N N N N -3.259  -9.743  5.196  -4.960  1.204  -0.114 H2  A1BW6 40 
A1BW6 H3  H3  H 0 1 N N N N N N -3.362  -10.698 2.932  -7.336  0.742  0.327  H3  A1BW6 41 
A1BW6 H5  H4  H 0 1 N N N N N N -7.271  -11.002 5.929  -4.349  -2.917 -1.084 H5  A1BW6 42 
A1BW6 H10 H5  H 0 1 N N N N N N -8.750  -15.852 10.351 2.720   2.740  -3.210 H10 A1BW6 43 
A1BW6 H13 H6  H 0 1 N N N N N N -11.606 -15.483 6.319  6.077   1.083  -0.815 H13 A1BW6 44 
A1BW6 H14 H7  H 0 1 N N N N N N -10.104 -16.445 6.112  5.720   1.693  0.818  H14 A1BW6 45 
A1BW6 H19 H8  H 0 1 N N N N N N -9.511  -17.917 -0.488 10.023  -3.801 1.372  H19 A1BW6 46 
A1BW6 H20 H9  H 0 1 N N N N N N -11.310 -16.803 -1.554 12.342  -3.486 0.799  H20 A1BW6 47 
A1BW6 H21 H10 H 0 1 N N N N N N -11.879 -16.127 0.095  11.879  -2.028 -0.277 H21 A1BW6 48 
A1BW6 H25 H11 H 0 1 N N N N N N -7.888  -15.064 5.504  3.594   -1.689 -0.713 H25 A1BW6 49 
A1BW6 H24 H12 H 0 1 N N N N N N -8.094  -13.293 5.290  4.835   -0.892 -1.710 H24 A1BW6 50 
A1BW6 H11 H13 H 0 1 N N N N N N -9.352  -16.203 7.986  4.416   1.235  -2.262 H11 A1BW6 51 
A1BW6 H12 H14 H 0 1 N N N N N N -10.432 -13.443 5.783  4.168   -0.205 1.189  H12 A1BW6 52 
A1BW6 H16 H15 H 0 1 N N N N N N -11.529 -14.816 3.941  7.824   0.380  0.798  H16 A1BW6 53 
A1BW6 H15 H16 H 0 1 N N N N N N -11.529 -16.605 4.100  6.582   -0.417 1.795  H15 A1BW6 54 
A1BW6 H17 H17 H 0 1 N N N N N N -9.067  -16.597 3.858  7.250   -1.105 -1.103 H17 A1BW6 55 
A1BW6 H22 H18 H 0 1 N N N N N N -7.910  -14.565 3.134  5.341   -2.392 0.900  H22 A1BW6 56 
A1BW6 H23 H19 H 0 1 N N N N N N -9.437  -13.632 3.294  5.697   -3.002 -0.733 H23 A1BW6 57 
A1BW6 H4  H20 H 0 1 N N N N N N -7.399  -11.915 3.644  -6.725  -3.370 -0.629 H4  A1BW6 58 
A1BW6 H6  H21 H 0 1 N N N N N N -6.996  -13.364 1.886  -10.650 -1.592 -1.266 H6  A1BW6 59 
A1BW6 H7  H22 H 0 1 N N N N N N -7.540  -11.863 1.542  -9.208  -1.199 -2.033 H7  A1BW6 60 
A1BW6 H9  H23 H 0 1 N N N N N N -7.255  -7.592  10.748 -1.605  3.557  2.512  H9  A1BW6 61 
A1BW6 H8  H24 H 0 1 N N N N N N -8.672  -8.390  10.593 -3.173  2.994  2.730  H8  A1BW6 62 
A1BW6 H18 H25 H 0 1 N N N N N N -10.075 -15.230 1.438  7.731   -2.999 1.066  H18 A1BW6 63 
# 
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 
A1BW6 C22 C21 DOUB N N 1  
A1BW6 C21 C20 SING N N 2  
A1BW6 O1  S1  DOUB N N 3  
A1BW6 N4  S1  SING N N 4  
A1BW6 O2  S1  DOUB N N 5  
A1BW6 S1  C8  SING N N 6  
A1BW6 C20 N7  SING N N 7  
A1BW6 C20 O4  DOUB N N 8  
A1BW6 N7  C19 SING N N 9  
A1BW6 C8  C7  DOUB Y N 10 
A1BW6 C8  C9  SING Y N 11 
A1BW6 C19 C23 SING N N 12 
A1BW6 C19 C18 SING N N 13 
A1BW6 C7  C6  SING Y N 14 
A1BW6 C23 C24 SING N N 15 
A1BW6 C9  C10 DOUB Y N 16 
A1BW6 C18 C17 SING N N 17 
A1BW6 C6  C5  DOUB Y N 18 
A1BW6 C24 C16 SING N N 19 
A1BW6 C10 C5  SING Y N 20 
A1BW6 C5  N3  SING N N 21 
A1BW6 C17 C16 SING N N 22 
A1BW6 C16 C15 SING N N 23 
A1BW6 N3  C4  SING N N 24 
A1BW6 F1  C1  SING N N 25 
A1BW6 C15 C1  DOUB Y N 26 
A1BW6 C15 C14 SING Y N 27 
A1BW6 C4  N2  DOUB Y N 28 
A1BW6 C4  N5  SING Y N 29 
A1BW6 C1  C2  SING Y N 30 
A1BW6 N2  N1  SING Y N 31 
A1BW6 C14 C13 DOUB Y N 32 
A1BW6 N5  C11 DOUB Y N 33 
A1BW6 N1  C11 SING Y N 34 
A1BW6 N1  C3  SING N N 35 
A1BW6 C2  C3  SING N N 36 
A1BW6 C2  C12 DOUB Y N 37 
A1BW6 C13 C12 SING Y N 38 
A1BW6 C11 N6  SING N N 39 
A1BW6 C3  O3  DOUB N N 40 
A1BW6 C12 F2  SING N N 41 
A1BW6 N3  H1  SING N N 42 
A1BW6 C6  H2  SING N N 43 
A1BW6 C7  H3  SING N N 44 
A1BW6 C10 H5  SING N N 45 
A1BW6 C13 H10 SING N N 46 
A1BW6 C17 H13 SING N N 47 
A1BW6 C17 H14 SING N N 48 
A1BW6 C21 H19 SING N N 49 
A1BW6 C22 H20 SING N N 50 
A1BW6 C22 H21 SING N N 51 
A1BW6 C24 H25 SING N N 52 
A1BW6 C24 H24 SING N N 53 
A1BW6 C14 H11 SING N N 54 
A1BW6 C16 H12 SING N N 55 
A1BW6 C18 H16 SING N N 56 
A1BW6 C18 H15 SING N N 57 
A1BW6 C19 H17 SING N N 58 
A1BW6 C23 H22 SING N N 59 
A1BW6 C23 H23 SING N N 60 
A1BW6 C9  H4  SING N N 61 
A1BW6 N4  H6  SING N N 62 
A1BW6 N4  H7  SING N N 63 
A1BW6 N6  H9  SING N N 64 
A1BW6 N6  H8  SING N N 65 
A1BW6 N7  H18 SING N N 66 
# 
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 
A1BW6 SMILES           ACDLabs              14.52   "O=C(c1c(F)ccc(C2CCC(NC(=O)C=C)CC2)c1F)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N"                                                                                                                                         
A1BW6 InChI            InChI                1.06    "InChI=1S/C24H25F2N7O4S/c1-2-19(34)29-14-5-3-13(4-6-14)17-11-12-18(25)20(21(17)26)22(35)33-23(27)31-24(32-33)30-15-7-9-16(10-8-15)38(28,36)37/h2,7-14H,1,3-6H2,(H,29,34)(H2,28,36,37)(H3,27,30,31,32)/t13-,14-" 
A1BW6 InChIKey         InChI                1.06    VCGXFVJENSAIDN-HDJSIYSDSA-N                                                                                                                                                                                     
A1BW6 SMILES_CANONICAL CACTVS               3.385   "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)ccc([C@@H]4CC[C@H](CC4)NC(=O)C=C)c3F"                                                                                                                              
A1BW6 SMILES           CACTVS               3.385   "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)ccc([CH]4CC[CH](CC4)NC(=O)C=C)c3F"                                                                                                                                 
A1BW6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C=CC(=O)NC1CCC(CC1)c2ccc(c(c2F)C(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N)F"                                                                                                                                       
A1BW6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C=CC(=O)NC1CCC(CC1)c2ccc(c(c2F)C(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N)F"                                                                                                                                       
# 
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 
A1BW6 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(1r,4r)-4-{3-[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]-2,4-difluorophenyl}cyclohexyl]prop-2-enamide"         
A1BW6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[4-[3-[[5-azanyl-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazol-1-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]cyclohexyl]prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BW6 "Create component" 2025-02-18 RCSB 
A1BW6 "Initial release"  2025-11-05 RCSB 
# 
