data_A1IMD
# 
_chem_comp.id                                    A1IMD 
_chem_comp.name                                  "N-[2-(dimethylsulfamoyl)-5-[(1-methylpyrazol-4-yl)methoxy]phenyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-20 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        366.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IMD 
_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        9GIO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IMD C1  C1  C 0 1 N N N N N N 12.098 5.492  22.289 4.818  0.341  -0.786 C1  A1IMD 1  
A1IMD C2  C2  C 0 1 Y N N N N N 13.994 3.687  24.007 1.621  -1.080 0.336  C2  A1IMD 2  
A1IMD C3  C3  C 0 1 Y N N N N N 13.252 2.517  23.924 0.668  -2.064 0.162  C3  A1IMD 3  
A1IMD C7  C4  C 0 1 Y N N N N N 11.481 0.500  28.966 -4.691 -0.577 -0.285 C7  A1IMD 4  
A1IMD C8  C5  C 0 1 Y N N N N N 11.377 -0.844 29.341 -5.337 -0.187 -1.462 C8  A1IMD 5  
A1IMD C9  C6  C 0 1 N N N N N N 11.243 0.487  32.581 -7.880 0.505  1.004  C9  A1IMD 6  
A1IMD C10 C7  C 0 1 Y N N N N N 11.445 1.185  30.176 -5.544 -0.372 0.746  C10 A1IMD 7  
A1IMD C11 C8  C 0 1 Y N N N N N 13.830 3.617  26.411 -0.100 0.598  0.284  C11 A1IMD 8  
A1IMD C12 C9  C 0 1 Y N N N N N 14.314 4.245  25.264 1.240  0.255  0.398  C12 A1IMD 9  
A1IMD C13 C10 C 0 1 N N N N N N 15.777 5.889  26.463 1.977  2.500  0.119  C13 A1IMD 10 
A1IMD C14 C11 C 0 1 N N N N N N 16.544 7.147  26.230 2.962  3.602  0.414  C14 A1IMD 11 
A1IMD C15 C12 C 0 1 N N N N N N 15.960 8.277  25.851 2.468  4.907  -0.213 C15 A1IMD 12 
A1IMD O3  O1  O 0 1 N N N N N N 15.686 5.362  27.590 0.979  2.736  -0.528 O3  A1IMD 13 
A1IMD N3  N1  N 0 1 N N N N N N 15.151 5.393  25.356 2.205  1.252  0.575  N3  A1IMD 14 
A1IMD S   S1  S 0 1 N N N N N N 14.504 4.423  22.469 3.321  -1.517 0.487  S   A1IMD 15 
A1IMD O   O2  O 0 1 N N N N N N 15.832 4.920  22.653 3.827  -0.785 1.595  O   A1IMD 16 
A1IMD O1  O3  O 0 1 N N N N N N 14.225 3.495  21.417 3.380  -2.934 0.400  O1  A1IMD 17 
A1IMD N   N2  N 0 1 N N N N N N 13.548 5.713  22.211 4.099  -0.934 -0.853 N   A1IMD 18 
A1IMD C   C13 C 0 1 N N N N N N 13.977 6.647  21.161 4.067  -1.692 -2.107 C   A1IMD 19 
A1IMD C5  C14 C 0 1 Y N N N N N 13.070 2.462  26.312 -1.054 -0.393 0.108  C5  A1IMD 20 
A1IMD C4  C15 C 0 1 Y N N N N N 12.771 1.917  25.073 -0.667 -1.724 0.048  C4  A1IMD 21 
A1IMD O2  O4  O 0 1 N N N N N N 12.699 1.936  27.526 -2.367 -0.061 -0.003 O2  A1IMD 22 
A1IMD C6  C16 C 0 1 N N N N N N 11.577 1.060  27.587 -3.294 -1.133 -0.182 C6  A1IMD 23 
A1IMD N2  N3  N 0 1 Y N N N N N 11.336 0.264  31.145 -6.687 0.135  0.238  N2  A1IMD 24 
A1IMD N1  N4  N 0 1 Y N N N N N 11.301 -0.996 30.653 -6.533 0.242  -1.150 N1  A1IMD 25 
A1IMD H4  H1  H 0 1 N N N N N N 11.878 4.782  23.100 5.825  0.170  -0.405 H4  A1IMD 26 
A1IMD H5  H2  H 0 1 N N N N N N 11.592 6.448  22.491 4.877  0.778  -1.783 H5  A1IMD 27 
A1IMD H3  H3  H 0 1 N N N N N N 11.738 5.081  21.334 4.289  1.023  -0.121 H3  A1IMD 28 
A1IMD H6  H4  H 0 1 N N N N N N 13.050 2.074  22.960 0.966  -3.101 0.114  H6  A1IMD 29 
A1IMD H10 H5  H 0 1 N N N N N N 11.361 -1.664 28.639 -4.921 -0.232 -2.458 H10 A1IMD 30 
A1IMD H12 H6  H 0 1 N N N N N N 11.150 -0.480 33.097 -7.806 1.549  1.311  H12 A1IMD 31 
A1IMD H11 H7  H 0 1 N N N N N N 12.148 1.004  32.931 -8.766 0.371  0.384  H11 A1IMD 32 
A1IMD H13 H8  H 0 1 N N N N N N 10.360 1.105  32.799 -7.956 -0.129 1.887  H13 A1IMD 33 
A1IMD H14 H9  H 0 1 N N N N N N 11.495 2.255  30.310 -5.346 -0.578 1.787  H14 A1IMD 34 
A1IMD H15 H10 H 0 1 N N N N N N 14.049 4.033  27.383 -0.399 1.634  0.332  H15 A1IMD 35 
A1IMD H17 H11 H 0 1 N N N N N N 17.059 7.371  27.176 3.054  3.728  1.492  H17 A1IMD 36 
A1IMD H18 H12 H 0 1 N N N N N N 16.720 9.065  25.742 2.377  4.781  -1.291 H18 A1IMD 37 
A1IMD H19 H13 H 0 1 N N N N N N 15.452 8.122  24.887 1.496  5.167  0.207  H19 A1IMD 38 
A1IMD H16 H14 H 0 1 N N N N N N 15.298 5.898  24.505 3.039  1.045  1.025  H16 A1IMD 39 
A1IMD H1  H15 H 0 1 N N N N N N 15.072 6.746  21.183 4.914  -2.377 -2.138 H1  A1IMD 40 
A1IMD H   H16 H 0 1 N N N N N N 13.663 6.264  20.179 3.138  -2.259 -2.165 H   A1IMD 41 
A1IMD H2  H17 H 0 1 N N N N N N 13.517 7.631  21.335 4.126  -1.003 -2.949 H2  A1IMD 42 
A1IMD H7  H18 H 0 1 N N N N N N 12.164 1.026  25.005 -1.410 -2.496 -0.089 H7  A1IMD 43 
A1IMD H8  H19 H 0 1 N N N N N N 10.659 1.617  27.349 -3.235 -1.811 0.669  H8  A1IMD 44 
A1IMD H9  H20 H 0 1 N N N N N N 11.707 0.242  26.864 -3.051 -1.675 -1.096 H9  A1IMD 45 
A1IMD H20 H21 H 0 1 N N N N N N 17.288 6.912  25.455 3.934  3.342  -0.006 H20 A1IMD 46 
A1IMD H21 H22 H 0 1 N N N N N N 15.223 8.581  26.609 3.181  5.705  0.000  H21 A1IMD 47 
# 
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 
A1IMD C   N   SING N N 1  
A1IMD C1  N   SING N N 2  
A1IMD N   S   SING N N 3  
A1IMD O   S   DOUB N N 4  
A1IMD O1  S   DOUB N N 5  
A1IMD S   C2  SING N N 6  
A1IMD C2  C3  DOUB Y N 7  
A1IMD C3  C4  SING Y N 8  
A1IMD C4  C5  DOUB Y N 9  
A1IMD O2  C5  SING N N 10 
A1IMD C6  O2  SING N N 11 
A1IMD C7  C6  SING N N 12 
A1IMD C7  C8  SING Y N 13 
A1IMD C8  N1  DOUB Y N 14 
A1IMD N1  N2  SING Y N 15 
A1IMD C9  N2  SING N N 16 
A1IMD N2  C10 SING Y N 17 
A1IMD C10 C7  DOUB Y N 18 
A1IMD C5  C11 SING Y N 19 
A1IMD C11 C12 DOUB Y N 20 
A1IMD C2  C12 SING Y N 21 
A1IMD C12 N3  SING N N 22 
A1IMD N3  C13 SING N N 23 
A1IMD C13 O3  DOUB N N 24 
A1IMD C14 C13 SING N N 25 
A1IMD C15 C14 SING N N 26 
A1IMD C1  H4  SING N N 27 
A1IMD C1  H5  SING N N 28 
A1IMD C1  H3  SING N N 29 
A1IMD C3  H6  SING N N 30 
A1IMD C8  H10 SING N N 31 
A1IMD C9  H12 SING N N 32 
A1IMD C9  H11 SING N N 33 
A1IMD C9  H13 SING N N 34 
A1IMD C10 H14 SING N N 35 
A1IMD C11 H15 SING N N 36 
A1IMD C14 H17 SING N N 37 
A1IMD C15 H18 SING N N 38 
A1IMD C15 H19 SING N N 39 
A1IMD N3  H16 SING N N 40 
A1IMD C   H1  SING N N 41 
A1IMD C   H   SING N N 42 
A1IMD C   H2  SING N N 43 
A1IMD C4  H7  SING N N 44 
A1IMD C6  H8  SING N N 45 
A1IMD C6  H9  SING N N 46 
A1IMD C14 H20 SING N N 47 
A1IMD C15 H21 SING N N 48 
# 
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 
A1IMD InChI            InChI                1.06  "InChI=1S/C16H22N4O4S/c1-5-16(21)18-14-8-13(24-11-12-9-17-20(4)10-12)6-7-15(14)25(22,23)19(2)3/h6-10H,5,11H2,1-4H3,(H,18,21)" 
A1IMD InChIKey         InChI                1.06  LQSCXKPWVDQSNE-UHFFFAOYSA-N                                                                                                   
A1IMD SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1cc(OCc2cnn(C)c2)ccc1[S](=O)(=O)N(C)C"                                                                              
A1IMD SMILES           CACTVS               3.385 "CCC(=O)Nc1cc(OCc2cnn(C)c2)ccc1[S](=O)(=O)N(C)C"                                                                              
A1IMD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cc(ccc1S(=O)(=O)N(C)C)OCc2cnn(c2)C"                                                                                
A1IMD SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cc(ccc1S(=O)(=O)N(C)C)OCc2cnn(c2)C"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IMD 
_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}-[2-(dimethylsulfamoyl)-5-[(1-methylpyrazol-4-yl)methoxy]phenyl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IMD "Create component" 2024-08-20 PDBE 
A1IMD "Modify PCM"       2024-09-27 PDBE 
A1IMD "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IMD 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C15 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
