data_A1A4F
# 
_chem_comp.id                                    A1A4F 
_chem_comp.name                                  "N-[3-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-[(1H-imidazol-1-yl)methyl]benzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 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                     2024-09-03 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        399.510 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4F 
_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        9DFX 
_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 
A1A4F C10  C1  C 0 1 N N N N N N 248.905 329.608 275.356 6.231  -0.094 -0.516 C10  A1A4F 1  
A1A4F C11  C2  C 0 1 N N N N N N 248.459 330.493 276.518 6.613  -1.479 -1.043 C11  A1A4F 2  
A1A4F C12  C3  C 0 1 N N N N N N 247.596 329.731 277.523 5.952  -2.554 -0.177 C12  A1A4F 3  
A1A4F C13  C4  C 0 1 N N N N N N 246.414 329.041 276.847 4.432  -2.389 -0.233 C13  A1A4F 4  
A1A4F C14  C5  C 0 1 N N N N N N 246.856 328.150 275.688 4.049  -1.004 0.294  C14  A1A4F 5  
A1A4F C17  C6  C 0 1 Y N N N N N 247.768 331.082 266.902 -1.623 -0.051 1.093  C17  A1A4F 6  
A1A4F C18  C7  C 0 1 Y N N N N N 249.148 331.123 267.019 -0.357 -0.480 1.445  C18  A1A4F 7  
A1A4F C19  C8  C 0 1 Y N N N N N 249.856 332.206 266.523 -0.168 -1.770 1.905  C19  A1A4F 8  
A1A4F C20  C9  C 0 1 Y N N N N N 249.184 333.252 265.911 -1.245 -2.630 2.014  C20  A1A4F 9  
A1A4F C21  C10 C 0 1 Y N N N N N 247.804 333.215 265.795 -2.511 -2.200 1.662  C21  A1A4F 10 
A1A4F C22  C11 C 0 1 Y N N N N N 247.093 332.135 266.293 -2.701 -0.909 1.208  C22  A1A4F 11 
A1A4F C23  C12 C 0 1 N N N N N N 245.571 332.106 266.155 -4.082 -0.438 0.830  C23  A1A4F 12 
A1A4F C25  C13 C 0 1 Y N N N N N 245.388 333.692 268.034 -4.815 -2.034 -0.990 C25  A1A4F 13 
A1A4F C26  C14 C 0 1 Y N N N N N 244.521 333.905 269.062 -4.946 -1.947 -2.328 C26  A1A4F 14 
A1A4F C28  C15 C 0 1 Y N N N N N 243.815 332.233 267.908 -4.231 -0.029 -1.645 C28  A1A4F 15 
A1A4F C05  C16 C 0 1 Y N N N N N 246.473 329.697 270.269 0.707  2.119  0.190  C05  A1A4F 16 
A1A4F C06  C17 C 0 1 Y N N N N N 246.204 330.320 271.464 1.936  2.012  0.766  C06  A1A4F 17 
A1A4F C07  C18 C 0 1 Y N N N N N 246.876 329.613 272.455 2.850  1.674  -0.237 C07  A1A4F 18 
A1A4F C08  C19 C 0 1 N N N N N N 246.877 329.930 273.950 4.328  1.455  -0.046 C08  A1A4F 19 
A1A4F C09  C20 C 0 1 N N N N N N 247.732 328.897 274.684 4.711  0.070  -0.572 C09  A1A4F 20 
A1A4F N04  N1  N 0 1 N N N N N N 245.980 330.091 268.960 -0.481 2.441  0.841  N04  A1A4F 21 
A1A4F N15  N2  N 0 1 Y N N N N N 247.521 328.603 271.863 2.201  1.582  -1.370 N15  A1A4F 22 
A1A4F N16  N3  N 0 1 Y N N N N N 247.256 328.680 270.523 0.850  1.863  -1.130 N16  A1A4F 23 
A1A4F N24  N4  N 0 1 Y N N N N N 244.947 332.671 267.339 -4.365 -0.817 -0.556 N24  A1A4F 24 
A1A4F N27  N5  N 0 1 Y N N N N N 243.562 333.007 268.976 -4.585 -0.711 -2.700 N27  A1A4F 25 
A1A4F O01  O1  O 0 1 N N N N N N 247.779 328.546 267.860 -1.948 1.505  -0.910 O01  A1A4F 26 
A1A4F O03  O2  O 0 1 N N N N N N 246.003 329.022 266.557 -2.888 2.161  1.312  O03  A1A4F 27 
A1A4F S02  S1  S 0 1 N N N N N N 246.862 329.647 267.565 -1.864 1.593  0.506  S02  A1A4F 28 
A1A4F H102 H1  H 0 0 N N N N N N 249.606 328.851 275.737 6.570  0.009  0.514  H102 A1A4F 29 
A1A4F H101 H2  H 0 0 N N N N N N 249.413 330.235 274.609 6.702  0.671  -1.133 H101 A1A4F 30 
A1A4F H111 H3  H 0 0 N N N N N N 249.351 330.876 277.035 6.274  -1.583 -2.073 H111 A1A4F 31 
A1A4F H112 H4  H 0 0 N N N N N N 247.877 331.336 276.118 7.696  -1.597 -1.003 H112 A1A4F 32 
A1A4F H122 H5  H 0 0 N N N N N N 248.216 328.970 278.020 6.224  -3.541 -0.552 H122 A1A4F 33 
A1A4F H121 H6  H 0 0 N N N N N N 247.214 330.439 278.273 6.291  -2.450 0.853  H121 A1A4F 34 
A1A4F H132 H7  H 0 0 N N N N N N 245.891 328.422 277.591 4.092  -2.493 -1.263 H132 A1A4F 35 
A1A4F H131 H8  H 0 0 N N N N N N 245.727 329.809 276.462 3.961  -3.155 0.384  H131 A1A4F 36 
A1A4F H141 H9  H 0 0 N N N N N N 247.427 327.301 276.092 2.966  -0.887 0.254  H141 A1A4F 37 
A1A4F H142 H10 H 0 0 N N N N N N 245.962 327.776 275.168 4.389  -0.901 1.324  H142 A1A4F 38 
A1A4F H181 H11 H 0 0 N N N N N N 249.673 330.309 267.498 0.484  0.191  1.360  H181 A1A4F 39 
A1A4F H191 H12 H 0 0 N N N N N N 250.932 332.235 266.613 0.821  -2.106 2.180  H191 A1A4F 40 
A1A4F H201 H13 H 0 0 N N N N N N 249.736 334.096 265.525 -1.097 -3.638 2.373  H201 A1A4F 41 
A1A4F H211 H14 H 0 0 N N N N N N 247.281 334.029 265.316 -3.352 -2.872 1.747  H211 A1A4F 42 
A1A4F H231 H15 H 0 0 N N N N N N 245.275 332.694 265.273 -4.817 -0.900 1.490  H231 A1A4F 43 
A1A4F H232 H16 H 0 0 N N N N N N 245.238 331.065 266.031 -4.136 0.646  0.929  H232 A1A4F 44 
A1A4F H251 H17 H 0 0 N N N N N N 246.281 334.263 267.827 -5.029 -2.898 -0.377 H251 A1A4F 45 
A1A4F H261 H18 H 0 0 N N N N N N 244.605 334.675 269.815 -5.281 -2.736 -2.985 H261 A1A4F 46 
A1A4F H281 H19 H 0 0 N N N N N N 243.213 331.404 267.568 -3.894 0.997  -1.642 H281 A1A4F 47 
A1A4F H061 H20 H 0 0 N N N N N N 245.587 331.195 271.607 2.164  2.161  1.811  H061 A1A4F 48 
A1A4F H082 H21 H 0 0 N N N N N N 245.847 329.894 274.334 4.882  2.218  -0.593 H082 A1A4F 49 
A1A4F H081 H22 H 0 0 N N N N N N 247.294 330.935 274.112 4.571  1.521  1.015  H081 A1A4F 50 
A1A4F H091 H23 H 0 0 N N N N N N 248.126 328.177 273.951 4.371  -0.033 -1.602 H091 A1A4F 51 
A1A4F H041 H24 H 0 0 N N N N N N 245.065 329.700 268.863 -0.499 3.161  1.490  H041 A1A4F 52 
A1A4F H161 H25 H 0 0 N N N N N N 247.611 328.048 269.834 0.142  1.869  -1.793 H161 A1A4F 53 
# 
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 
A1A4F S02 O01  DOUB N N 1  
A1A4F O03 S02  DOUB N N 2  
A1A4F C05 N04  SING N N 3  
A1A4F C06 C05  DOUB Y N 4  
A1A4F C07 C06  SING Y N 5  
A1A4F C09 C08  SING N N 6  
A1A4F C10 C09  SING N N 7  
A1A4F C11 C10  SING N N 8  
A1A4F C12 C11  SING N N 9  
A1A4F C13 C12  SING N N 10 
A1A4F C14 C13  SING N N 11 
A1A4F C08 C07  SING N N 12 
A1A4F N15 C07  DOUB Y N 13 
A1A4F N16 N15  SING Y N 14 
A1A4F N04 S02  SING N N 15 
A1A4F C17 S02  SING N N 16 
A1A4F C18 C17  DOUB Y N 17 
A1A4F C19 C18  SING Y N 18 
A1A4F C20 C19  DOUB Y N 19 
A1A4F C21 C20  SING Y N 20 
A1A4F C22 C21  DOUB Y N 21 
A1A4F C23 C22  SING N N 22 
A1A4F N24 C23  SING N N 23 
A1A4F C25 N24  SING Y N 24 
A1A4F C26 C25  DOUB Y N 25 
A1A4F N27 C26  SING Y N 26 
A1A4F C28 N27  DOUB Y N 27 
A1A4F C05 N16  SING Y N 28 
A1A4F C09 C14  SING N N 29 
A1A4F C17 C22  SING Y N 30 
A1A4F N24 C28  SING Y N 31 
A1A4F C10 H102 SING N N 32 
A1A4F C10 H101 SING N N 33 
A1A4F C11 H111 SING N N 34 
A1A4F C11 H112 SING N N 35 
A1A4F C12 H122 SING N N 36 
A1A4F C12 H121 SING N N 37 
A1A4F C13 H132 SING N N 38 
A1A4F C13 H131 SING N N 39 
A1A4F C14 H141 SING N N 40 
A1A4F C14 H142 SING N N 41 
A1A4F C18 H181 SING N N 42 
A1A4F C19 H191 SING N N 43 
A1A4F C20 H201 SING N N 44 
A1A4F C21 H211 SING N N 45 
A1A4F C23 H231 SING N N 46 
A1A4F C23 H232 SING N N 47 
A1A4F C25 H251 SING N N 48 
A1A4F C26 H261 SING N N 49 
A1A4F C28 H281 SING N N 50 
A1A4F C06 H061 SING N N 51 
A1A4F C08 H082 SING N N 52 
A1A4F C08 H081 SING N N 53 
A1A4F C09 H091 SING N N 54 
A1A4F N04 H041 SING N N 55 
A1A4F N16 H161 SING N N 56 
# 
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 
A1A4F SMILES           ACDLabs              14.52 "O=S(=O)(Nc1cc(CC2CCCCC2)n[NH]1)c1ccccc1Cn1ccnc1"                                                                                                                
A1A4F InChI            InChI                1.06  "InChI=1S/C20H25N5O2S/c26-28(27,19-9-5-4-8-17(19)14-25-11-10-21-15-25)24-20-13-18(22-23-20)12-16-6-2-1-3-7-16/h4-5,8-11,13,15-16H,1-3,6-7,12,14H2,(H2,22,23,24)" 
A1A4F InChIKey         InChI                1.06  ZPOQSBRRJBFXEB-UHFFFAOYSA-N                                                                                                                                      
A1A4F SMILES_CANONICAL CACTVS               3.385 "O=[S](=O)(Nc1[nH]nc(CC2CCCCC2)c1)c3ccccc3Cn4ccnc4"                                                                                                              
A1A4F SMILES           CACTVS               3.385 "O=[S](=O)(Nc1[nH]nc(CC2CCCCC2)c1)c3ccccc3Cn4ccnc4"                                                                                                              
A1A4F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)Cn2ccnc2)S(=O)(=O)Nc3cc(n[nH]3)CC4CCCCC4"                                                                                                            
A1A4F SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)Cn2ccnc2)S(=O)(=O)Nc3cc(n[nH]3)CC4CCCCC4"                                                                                                            
# 
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 
A1A4F "SYSTEMATIC NAME" ACDLabs              14.52 "N-[3-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-[(1H-imidazol-1-yl)methyl]benzene-1-sulfonamide" 
A1A4F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-(cyclohexylmethyl)-1~{H}-pyrazol-5-yl]-2-(imidazol-1-ylmethyl)benzenesulfonamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A4F "Create component" 2024-09-03 RCSB 
A1A4F "Initial release"  2025-02-12 RCSB 
# 
