data_A1I9D
# 
_chem_comp.id                                    A1I9D 
_chem_comp.name                                  "4-(azepan-1-ylcarbonyl)-~{N}-(2-chloranyl-4-methyl-phenyl)-1,2,5-trimethyl-pyrrole-3-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H28 Cl N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-02 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        437.983 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I9D 
_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        9QQV 
_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 
A1I9D C13  C1  C  0 1 Y N N N N N 70.985 -30.248 -70.428 -0.043 2.734  0.386  C13  A1I9D 1  
A1I9D C15  C2  C  0 1 Y N N N N N 69.514 -29.813 -68.834 -1.277 1.408  1.678  C15  A1I9D 2  
A1I9D C17  C3  C  0 1 N N N N N N 68.782 -32.328 -68.229 -1.208 -0.756 0.347  C17  A1I9D 3  
A1I9D C20  C4  C  0 1 N N N N N N 68.518 -33.882 -66.309 -2.609 -2.495 -0.611 C20  A1I9D 4  
A1I9D C21  C5  C  0 1 N N N N N N 69.272 -34.626 -65.209 -4.134 -2.700 -0.599 C21  A1I9D 5  
A1I9D C22  C6  C  0 1 N N N N N N 69.831 -33.732 -64.110 -4.768 -1.810 0.442  C22  A1I9D 6  
A1I9D C24  C7  C  0 1 N N N N N N 70.331 -31.502 -65.207 -4.093 0.510  -0.265 C24  A1I9D 7  
A1I9D C26  C8  C  0 1 N N N N N N 68.642 -29.014 -67.849 -2.137 0.931  2.820  C26  A1I9D 8  
A1I9D C28  C9  C  0 1 N N N N N N 72.019 -30.026 -71.514 0.674  3.964  -0.107 C28  A1I9D 9  
A1I9D C01  C10 C  0 1 N N N N N N 70.071 -33.401 -77.523 2.849  -4.220 1.576  C01  A1I9D 10 
A1I9D C02  C11 C  0 1 Y N N N N N 70.542 -33.308 -76.070 2.684  -2.947 0.787  C02  A1I9D 11 
A1I9D C03  C12 C  0 1 Y N N N N N 69.743 -32.673 -75.141 3.563  -1.897 0.978  C03  A1I9D 12 
A1I9D C04  C13 C  0 1 Y N N N N N 70.143 -32.573 -73.815 3.415  -0.729 0.255  C04  A1I9D 13 
A1I9D C05  C14 C  0 1 Y N N N N N 71.361 -33.122 -73.412 2.380  -0.610 -0.665 C05  A1I9D 14 
A1I9D C06  C15 C  0 1 Y N N N N N 72.158 -33.755 -74.362 1.499  -1.666 -0.854 C06  A1I9D 15 
A1I9D C07  C16 C  0 1 Y N N N N N 71.754 -33.853 -75.684 1.656  -2.833 -0.132 C07  A1I9D 16 
A1I9D C12  C17 C  0 1 Y N N N N N 70.494 -31.473 -69.990 -0.072 1.543  -0.236 C12  A1I9D 17 
A1I9D C16  C18 C  0 1 Y N N N N N 69.581 -31.213 -69.003 -0.883 0.657  0.606  C16  A1I9D 18 
A1I9D C23  C19 C  0 1 N N N N N N 69.419 -32.268 -64.245 -5.172 -0.487 -0.202 C23  A1I9D 19 
A1I9D C25  C20 C  0 1 N N N N N N 70.549 -32.264 -66.518 -2.932 -0.009 -1.150 C25  A1I9D 20 
A1I9D C27  C21 C  0 1 N N N N N N 70.622 -27.860 -69.876 -0.965 3.744  2.489  C27  A1I9D 21 
A1I9D N08  N1  N  0 1 N N N N N N 71.885 -33.066 -72.041 2.226  0.570  -1.397 N08  A1I9D 22 
A1I9D N14  N2  N  0 1 Y N N N N N 70.376 -29.277 -69.713 -0.766 2.646  1.540  N14  A1I9D 23 
A1I9D N19  N3  N  0 1 N N N N N N 69.316 -32.857 -66.960 -2.237 -1.074 -0.463 N19  A1I9D 24 
A1I9D O10  O1  O  0 1 N N N N N N 71.671 -33.867 -69.547 -0.008 0.023  -2.292 O10  A1I9D 25 
A1I9D O11  O2  O  0 1 N N N N N N 69.774 -33.977 -70.779 0.889  2.349  -2.464 O11  A1I9D 26 
A1I9D O18  O3  O  0 1 N N N N N N 67.770 -32.754 -68.673 -0.548 -1.637 0.865  O18  A1I9D 27 
A1I9D S09  S1  S  0 1 N N N N N N 70.958 -33.136 -70.597 0.710  1.128  -1.760 S09  A1I9D 28 
A1I9D CL29 CL1 CL 0 0 N N N N N N 69.023 -31.727 -72.712 4.519  0.589  0.497  CL29 A1I9D 29 
A1I9D H202 H1  H  0 0 N N N N N N 67.632 -33.405 -65.864 -2.168 -3.063 0.208  H202 A1I9D 30 
A1I9D H201 H2  H  0 0 N N N N N N 68.199 -34.611 -67.068 -2.210 -2.868 -1.555 H201 A1I9D 31 
A1I9D H212 H3  H  0 0 N N N N N N 68.582 -35.347 -64.747 -4.540 -2.455 -1.580 H212 A1I9D 32 
A1I9D H211 H4  H  0 0 N N N N N N 70.111 -35.166 -65.672 -4.357 -3.741 -0.365 H211 A1I9D 33 
A1I9D H222 H5  H  0 0 N N N N N N 69.471 -34.107 -63.140 -5.652 -2.301 0.850  H222 A1I9D 34 
A1I9D H221 H6  H  0 0 N N N N N N 70.929 -33.789 -64.140 -4.054 -1.622 1.243  H221 A1I9D 35 
A1I9D H242 H7  H  0 0 N N N N N N 69.871 -30.529 -65.434 -4.482 1.437  -0.687 H242 A1I9D 36 
A1I9D H241 H8  H  0 0 N N N N N N 71.305 -31.343 -64.722 -3.719 0.701  0.740  H241 A1I9D 37 
A1I9D H261 H9  H  0 0 N N N N N N 69.189 -28.873 -66.905 -3.178 1.189  2.623  H261 A1I9D 38 
A1I9D H262 H10 H  0 0 N N N N N N 68.403 -28.032 -68.284 -2.043 -0.150 2.919  H262 A1I9D 39 
A1I9D H263 H11 H  0 0 N N N N N N 67.710 -29.565 -67.654 -1.813 1.410  3.744  H263 A1I9D 40 
A1I9D H283 H12 H  0 0 N N N N N N 71.514 -29.923 -72.486 0.004  4.548  -0.737 H283 A1I9D 41 
A1I9D H282 H13 H  0 0 N N N N N N 72.587 -29.109 -71.297 0.989  4.567  0.745  H282 A1I9D 42 
A1I9D H281 H14 H  0 0 N N N N N N 72.706 -30.884 -71.547 1.549  3.667  -0.685 H281 A1I9D 43 
A1I9D H011 H15 H  0 0 N N N N N N 70.429 -32.524 -78.082 3.503  -4.902 1.033  H011 A1I9D 44 
A1I9D H012 H16 H  0 0 N N N N N N 70.473 -34.317 -77.981 3.288  -3.991 2.547  H012 A1I9D 45 
A1I9D H013 H17 H  0 0 N N N N N N 68.972 -33.430 -77.551 1.875  -4.687 1.720  H013 A1I9D 46 
A1I9D H031 H18 H  0 0 N N N N N N 68.798 -32.250 -75.448 4.367  -1.991 1.694  H031 A1I9D 47 
A1I9D H061 H19 H  0 0 N N N N N N 73.107 -34.177 -74.064 0.693  -1.577 -1.568 H061 A1I9D 48 
A1I9D H071 H20 H  0 0 N N N N N N 72.381 -34.352 -76.408 0.974  -3.657 -0.282 H071 A1I9D 49 
A1I9D H231 H21 H  0 0 N N N N N N 68.387 -32.223 -64.622 -5.518 -0.687 -1.216 H231 A1I9D 50 
A1I9D H232 H22 H  0 0 N N N N N N 69.468 -31.792 -63.254 -6.001 -0.065 0.366  H232 A1I9D 51 
A1I9D H252 H23 H  0 0 N N N N N N 70.913 -31.567 -67.287 -3.334 -0.385 -2.091 H252 A1I9D 52 
A1I9D H251 H24 H  0 0 N N N N N N 71.296 -33.056 -66.358 -2.238 0.807  -1.352 H251 A1I9D 53 
A1I9D H271 H25 H  0 0 N N N N N N 71.374 -27.706 -70.664 -0.172 3.726  3.238  H271 A1I9D 54 
A1I9D H272 H26 H  0 0 N N N N N N 69.686 -27.356 -70.158 -0.939 4.695  1.956  H272 A1I9D 55 
A1I9D H273 H27 H  0 0 N N N N N N 70.993 -27.441 -68.929 -1.931 3.629  2.981  H273 A1I9D 56 
A1I9D H081 H28 H  0 0 N N N N N N 72.528 -33.829 -71.976 3.008  1.063  -1.693 H081 A1I9D 57 
# 
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 
A1I9D C02  C01  SING N N 1  
A1I9D C03  C02  DOUB Y N 2  
A1I9D C04  C03  SING Y N 3  
A1I9D C07  C06  DOUB Y N 4  
A1I9D C06  C05  SING Y N 5  
A1I9D N08  C05  SING N N 6  
A1I9D S09  N08  SING N N 7  
A1I9D O10  S09  DOUB N N 8  
A1I9D O11  S09  DOUB N N 9  
A1I9D C12  S09  SING N N 10 
A1I9D C13  C12  DOUB Y N 11 
A1I9D C17  C16  SING N N 12 
A1I9D O18  C17  DOUB N N 13 
A1I9D N19  C17  SING N N 14 
A1I9D C20  N19  SING N N 15 
A1I9D C21  C20  SING N N 16 
A1I9D C22  C21  SING N N 17 
A1I9D C23  C22  SING N N 18 
A1I9D C24  C23  SING N N 19 
A1I9D C25  C24  SING N N 20 
A1I9D C16  C15  DOUB Y N 21 
A1I9D C26  C15  SING N N 22 
A1I9D C15  N14  SING Y N 23 
A1I9D C27  N14  SING N N 24 
A1I9D N14  C13  SING Y N 25 
A1I9D C28  C13  SING N N 26 
A1I9D C05  C04  DOUB Y N 27 
A1I9D CL29 C04  SING N N 28 
A1I9D C02  C07  SING Y N 29 
A1I9D C12  C16  SING Y N 30 
A1I9D N19  C25  SING N N 31 
A1I9D C20  H202 SING N N 32 
A1I9D C20  H201 SING N N 33 
A1I9D C21  H212 SING N N 34 
A1I9D C21  H211 SING N N 35 
A1I9D C22  H222 SING N N 36 
A1I9D C22  H221 SING N N 37 
A1I9D C24  H242 SING N N 38 
A1I9D C24  H241 SING N N 39 
A1I9D C26  H261 SING N N 40 
A1I9D C26  H262 SING N N 41 
A1I9D C26  H263 SING N N 42 
A1I9D C28  H283 SING N N 43 
A1I9D C28  H282 SING N N 44 
A1I9D C28  H281 SING N N 45 
A1I9D C01  H011 SING N N 46 
A1I9D C01  H012 SING N N 47 
A1I9D C01  H013 SING N N 48 
A1I9D C03  H031 SING N N 49 
A1I9D C06  H061 SING N N 50 
A1I9D C07  H071 SING N N 51 
A1I9D C23  H231 SING N N 52 
A1I9D C23  H232 SING N N 53 
A1I9D C25  H252 SING N N 54 
A1I9D C25  H251 SING N N 55 
A1I9D C27  H271 SING N N 56 
A1I9D C27  H272 SING N N 57 
A1I9D C27  H273 SING N N 58 
A1I9D N08  H081 SING N N 59 
# 
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 
A1I9D InChI            InChI                1.06  "InChI=1S/C21H28ClN3O3S/c1-14-9-10-18(17(22)13-14)23-29(27,28)20-16(3)24(4)15(2)19(20)21(26)25-11-7-5-6-8-12-25/h9-10,13,23H,5-8,11-12H2,1-4H3" 
A1I9D InChIKey         InChI                1.06  QJDVOMDNBMNOMJ-UHFFFAOYSA-N                                                                                                                     
A1I9D SMILES_CANONICAL CACTVS               3.385 "Cn1c(C)c(C(=O)N2CCCCCC2)c(c1C)[S](=O)(=O)Nc3ccc(C)cc3Cl"                                                                                       
A1I9D SMILES           CACTVS               3.385 "Cn1c(C)c(C(=O)N2CCCCCC2)c(c1C)[S](=O)(=O)Nc3ccc(C)cc3Cl"                                                                                       
A1I9D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)Cl)NS(=O)(=O)c2c(n(c(c2C(=O)N3CCCCCC3)C)C)C"                                                                                       
A1I9D SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)Cl)NS(=O)(=O)c2c(n(c(c2C(=O)N3CCCCCC3)C)C)C"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1I9D 
_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        "4-(azepan-1-ylcarbonyl)-~{N}-(2-chloranyl-4-methyl-phenyl)-1,2,5-trimethyl-pyrrole-3-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I9D "Create component" 2025-04-02 PDBE 
A1I9D "Initial release"  2025-12-24 RCSB 
# 
