data_A1JDL
# 
_chem_comp.id                                    A1JDL 
_chem_comp.name                                  "~{N}-butyl-4-cyclohexylsulfanyl-3-sulfamoyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H26 N2 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-19 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        370.530 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JDL 
_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        9R8Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JDL O19 O1  O 0 1 N N N N N N 0.767  31.936 38.391 3.524  1.909  -0.181 O19 A1JDL 1  
A1JDL C11 C1  C 0 1 N N N N N N 0.629  30.970 37.642 3.047  0.800  -0.033 C11 A1JDL 2  
A1JDL N20 N1  N 0 1 N N N N N N -0.388 30.099 37.786 3.854  -0.276 0.049  N20 A1JDL 3  
A1JDL C21 C2  C 0 1 N N N N N N -1.381 30.178 38.838 5.307  -0.110 -0.040 C21 A1JDL 4  
A1JDL C22 C3  C 0 1 N N N N N N -2.812 30.281 38.348 5.985  -1.476 0.080  C22 A1JDL 5  
A1JDL C23 C4  C 0 1 N N N N N N -3.750 29.708 39.429 7.502  -1.303 -0.013 C23 A1JDL 6  
A1JDL C24 C5  C 0 1 N N N N N N -5.234 29.777 39.088 8.180  -2.669 0.108  C24 A1JDL 7  
A1JDL C9  C6  C 0 1 Y N N N N N 1.612  30.789 36.500 1.584  0.633  0.063  C9  A1JDL 8  
A1JDL C10 C7  C 0 1 Y N N N N N 1.835  29.500 35.926 0.745  1.749  -0.022 C10 A1JDL 9  
A1JDL C5  C8  C 0 1 Y N N N N N 2.696  29.304 34.846 -0.618 1.587  0.068  C5  A1JDL 10 
A1JDL S1  S1  S 0 1 N N N N N N 2.928  27.817 34.229 -1.681 2.989  -0.039 S1  A1JDL 11 
A1JDL O3  O2  O 0 1 N N N N N N 4.332  27.736 34.167 -0.840 4.115  -0.248 O3  A1JDL 12 
A1JDL N4  N2  N 0 1 N N N N N N 2.228  26.670 35.112 -2.583 2.816  -1.417 N4  A1JDL 13 
A1JDL O2  O3  O 0 1 N N N N N N 2.355  27.732 32.891 -2.589 2.888  1.050  O2  A1JDL 14 
A1JDL C8  C9  C 0 1 Y N N N N N 2.243  31.914 36.001 1.034  -0.641 0.233  C8  A1JDL 15 
A1JDL C7  C10 C 0 1 Y N N N N N 3.121  31.797 34.941 -0.320 -0.795 0.322  C7  A1JDL 16 
A1JDL C6  C11 C 0 1 Y N N N N N 3.365  30.547 34.327 -1.158 0.315  0.243  C6  A1JDL 17 
A1JDL S12 S2  S 0 1 N N N N N N 4.460  30.537 33.025 -2.904 0.108  0.358  S12 A1JDL 18 
A1JDL C13 C12 C 0 1 N N N N N N 4.401  32.177 32.252 -3.101 -1.695 0.381  C13 A1JDL 19 
A1JDL C18 C13 C 0 1 N N N N N N 5.449  32.348 31.145 -4.546 -2.046 0.739  C18 A1JDL 20 
A1JDL C17 C14 C 0 1 N N N N N N 5.049  33.211 29.978 -4.712 -3.566 0.758  C17 A1JDL 21 
A1JDL C16 C15 C 0 1 N N N N N N 3.902  34.188 30.201 -4.378 -4.134 -0.623 C16 A1JDL 22 
A1JDL C15 C16 C 0 1 N N N N N N 2.680  33.663 30.977 -2.932 -3.783 -0.981 C15 A1JDL 23 
A1JDL C14 C17 C 0 1 N N N N N N 2.946  32.377 31.768 -2.766 -2.262 -1.000 C14 A1JDL 24 
A1JDL H1  H1  H 0 1 N N N N N N -0.462 29.351 37.126 3.473  -1.160 0.167  H1  A1JDL 25 
A1JDL H2  H2  H 0 1 N N N N N N -1.295 29.274 39.459 5.563  0.339  -1.000 H2  A1JDL 26 
A1JDL H3  H3  H 0 1 N N N N N N -1.163 31.066 39.450 5.649  0.538  0.767  H3  A1JDL 27 
A1JDL H4  H4  H 0 1 N N N N N N -3.064 31.335 38.161 5.729  -1.925 1.040  H4  A1JDL 28 
A1JDL H5  H5  H 0 1 N N N N N N -2.926 29.706 37.417 5.643  -2.124 -0.727 H5  A1JDL 29 
A1JDL H6  H6  H 0 1 N N N N N N -3.484 28.653 39.589 7.758  -0.854 -0.972 H6  A1JDL 30 
A1JDL H7  H7  H 0 1 N N N N N N -3.586 30.272 40.359 7.844  -0.655 0.794  H7  A1JDL 31 
A1JDL H8  H8  H 0 1 N N N N N N -5.821 29.348 39.913 7.924  -3.118 1.068  H8  A1JDL 32 
A1JDL H9  H9  H 0 1 N N N N N N -5.527 30.826 38.937 7.838  -3.317 -0.699 H9  A1JDL 33 
A1JDL H10 H10 H 0 1 N N N N N N -5.425 29.207 38.167 9.261  -2.545 0.042  H10 A1JDL 34 
A1JDL H11 H11 H 0 1 N N N N N N 1.319  28.648 36.343 1.166  2.734  -0.157 H11 A1JDL 35 
A1JDL H12 H12 H 0 1 N N N N N N 2.595  26.694 36.042 -2.459 2.039  -1.984 H12 A1JDL 36 
A1JDL H13 H13 H 0 1 N N N N N N 1.241  26.826 35.139 -3.236 3.492  -1.657 H13 A1JDL 37 
A1JDL H14 H14 H 0 1 N N N N N N 2.050  32.882 36.439 1.681  -1.504 0.294  H14 A1JDL 38 
A1JDL H15 H15 H 0 1 N N N N N N 3.630  32.676 34.575 -0.742 -1.780 0.453  H15 A1JDL 39 
A1JDL H16 H16 H 0 1 N N N N N N 4.610  32.898 33.056 -2.428 -2.124 1.123  H16 A1JDL 40 
A1JDL H17 H17 H 0 1 N N N N N N 5.692  31.348 30.755 -4.785 -1.641 1.723  H17 A1JDL 41 
A1JDL H18 H18 H 0 1 N N N N N N 6.347  32.793 31.599 -5.219 -1.616 -0.003 H18 A1JDL 42 
A1JDL H19 H19 H 0 1 N N N N N N 4.759  32.542 29.154 -4.039 -3.996 1.501  H19 A1JDL 43 
A1JDL H20 H20 H 0 1 N N N N N N 5.931  33.797 29.681 -5.742 -3.816 1.014  H20 A1JDL 44 
A1JDL H21 H21 H 0 1 N N N N N N 4.302  35.050 30.755 -4.496 -5.217 -0.609 H21 A1JDL 45 
A1JDL H22 H22 H 0 1 N N N N N N 3.551  34.519 29.213 -5.050 -3.704 -1.365 H22 A1JDL 46 
A1JDL H23 H23 H 0 1 N N N N N N 2.358  34.443 31.683 -2.259 -4.212 -0.239 H23 A1JDL 47 
A1JDL H24 H24 H 0 1 N N N N N N 1.873  33.465 30.257 -2.694 -4.187 -1.965 H24 A1JDL 48 
A1JDL H25 H25 H 0 1 N N N N N N 2.293  32.383 32.653 -3.439 -1.832 -1.742 H25 A1JDL 49 
A1JDL H26 H26 H 0 1 N N N N N N 2.683  31.524 31.125 -1.736 -2.012 -1.256 H26 A1JDL 50 
# 
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 
A1JDL C17 C16 SING N N 1  
A1JDL C17 C18 SING N N 2  
A1JDL C16 C15 SING N N 3  
A1JDL C15 C14 SING N N 4  
A1JDL C18 C13 SING N N 5  
A1JDL C14 C13 SING N N 6  
A1JDL C13 S12 SING N N 7  
A1JDL O2  S1  DOUB N N 8  
A1JDL S12 C6  SING N N 9  
A1JDL O3  S1  DOUB N N 10 
A1JDL S1  C5  SING N N 11 
A1JDL S1  N4  SING N N 12 
A1JDL C6  C5  DOUB Y N 13 
A1JDL C6  C7  SING Y N 14 
A1JDL C5  C10 SING Y N 15 
A1JDL C7  C8  DOUB Y N 16 
A1JDL C10 C9  DOUB Y N 17 
A1JDL C8  C9  SING Y N 18 
A1JDL C9  C11 SING N N 19 
A1JDL C11 N20 SING N N 20 
A1JDL C11 O19 DOUB N N 21 
A1JDL N20 C21 SING N N 22 
A1JDL C22 C21 SING N N 23 
A1JDL C22 C23 SING N N 24 
A1JDL C24 C23 SING N N 25 
A1JDL N20 H1  SING N N 26 
A1JDL C21 H2  SING N N 27 
A1JDL C21 H3  SING N N 28 
A1JDL C22 H4  SING N N 29 
A1JDL C22 H5  SING N N 30 
A1JDL C23 H6  SING N N 31 
A1JDL C23 H7  SING N N 32 
A1JDL C24 H8  SING N N 33 
A1JDL C24 H9  SING N N 34 
A1JDL C24 H10 SING N N 35 
A1JDL C10 H11 SING N N 36 
A1JDL N4  H12 SING N N 37 
A1JDL N4  H13 SING N N 38 
A1JDL C8  H14 SING N N 39 
A1JDL C7  H15 SING N N 40 
A1JDL C13 H16 SING N N 41 
A1JDL C18 H17 SING N N 42 
A1JDL C18 H18 SING N N 43 
A1JDL C17 H19 SING N N 44 
A1JDL C17 H20 SING N N 45 
A1JDL C16 H21 SING N N 46 
A1JDL C16 H22 SING N N 47 
A1JDL C15 H23 SING N N 48 
A1JDL C15 H24 SING N N 49 
A1JDL C14 H25 SING N N 50 
A1JDL C14 H26 SING N N 51 
# 
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 
A1JDL InChI            InChI                1.06  "InChI=1S/C17H26N2O3S2/c1-2-3-11-19-17(20)13-9-10-15(16(12-13)24(18,21)22)23-14-7-5-4-6-8-14/h9-10,12,14H,2-8,11H2,1H3,(H,19,20)(H2,18,21,22)" 
A1JDL InChIKey         InChI                1.06  ISNDLQJTGIKBAT-UHFFFAOYSA-N                                                                                                                    
A1JDL SMILES_CANONICAL CACTVS               3.385 "CCCCNC(=O)c1ccc(SC2CCCCC2)c(c1)[S](N)(=O)=O"                                                                                                  
A1JDL SMILES           CACTVS               3.385 "CCCCNC(=O)c1ccc(SC2CCCCC2)c(c1)[S](N)(=O)=O"                                                                                                  
A1JDL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCNC(=O)c1ccc(c(c1)S(=O)(=O)N)SC2CCCCC2"                                                                                                    
A1JDL SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCNC(=O)c1ccc(c(c1)S(=O)(=O)N)SC2CCCCC2"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JDL 
_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}-butyl-4-cyclohexylsulfanyl-3-sulfamoyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JDL "Create component" 2025-05-19 PDBE 
A1JDL "Initial release"  2025-10-08 RCSB 
# 
