data_A1BK0
# 
_chem_comp.id                                    A1BK0 
_chem_comp.name                                  "1-ethyl-N-[3-(methanesulfonamido)phenyl]-5-methyl-1H-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-11 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        322.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BK0 
_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        9MFO 
_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 
A1BK0 C1  C1  C 0 1 N N N N N N 14.271 15.164 -59.839 6.211  0.060  -2.368 C1  A1BK0 1  
A1BK0 C2  C2  C 0 1 N N N N N N 15.092 14.246 -58.932 6.117  0.688  -0.976 C2  A1BK0 2  
A1BK0 C8  C3  C 0 1 N N N N N N 17.328 11.556 -62.360 1.540  0.084  0.691  C8  A1BK0 3  
A1BK0 C11 C4  C 0 1 Y N N N N N 18.307 12.251 -64.511 -0.466 1.280  0.239  C11 A1BK0 4  
A1BK0 C12 C5  C 0 1 Y N N N N N 18.837 11.012 -64.895 -1.026 2.550  0.300  C12 A1BK0 5  
A1BK0 C13 C6  C 0 1 Y N N N N N 19.600 10.895 -66.044 -2.394 2.698  0.424  C13 A1BK0 6  
A1BK0 C14 C7  C 0 1 Y N N N N N 19.853 11.998 -66.833 -3.209 1.585  0.489  C14 A1BK0 7  
A1BK0 C15 C8  C 0 1 Y N N N N N 19.337 13.235 -66.467 -2.656 0.312  0.429  C15 A1BK0 8  
A1BK0 C16 C9  C 0 1 Y N N N N N 18.569 13.358 -65.313 -1.282 0.160  0.298  C16 A1BK0 9  
A1BK0 C21 C10 C 0 1 N N N N N N 17.284 13.681 -68.625 -4.309 -0.870 -2.121 C21 A1BK0 10 
A1BK0 C22 C11 C 0 1 N N N N N N 14.221 11.294 -58.386 6.234  -1.823 0.807  C22 A1BK0 11 
A1BK0 N3  N1  N 0 1 Y N N N N N 15.512 13.074 -59.704 4.972  0.121  -0.260 N3  A1BK0 12 
A1BK0 C4  C12 C 0 1 Y N N N N N 15.137 11.797 -59.471 5.019  -0.979 0.522  C4  A1BK0 13 
A1BK0 C5  C13 C 0 1 Y N N N N N 15.739 11.029 -60.406 3.770  -1.181 1.003  C5  A1BK0 14 
A1BK0 C6  C14 C 0 1 Y N N N N N 16.486 11.920 -61.206 2.982  -0.139 0.461  C6  A1BK0 15 
A1BK0 N7  N2  N 0 1 Y N N N N N 16.298 13.127 -60.719 3.781  0.601  -0.281 N7  A1BK0 16 
A1BK0 O9  O1  O 0 1 N N N N N N 17.827 10.449 -62.367 0.913  -0.678 1.401  O9  A1BK0 17 
A1BK0 N10 N3  N 0 1 N N N N N N 17.519 12.458 -63.356 0.919  1.131  0.112  N10 A1BK0 18 
A1BK0 N17 N4  N 0 1 N N N N N N 19.590 14.357 -67.259 -3.481 -0.813 0.495  N17 A1BK0 19 
A1BK0 S18 S1  S 0 1 N N N N N N 18.901 14.492 -68.759 -4.875 -0.871 -0.397 S18 A1BK0 20 
A1BK0 O19 O2  O 0 1 N N N N N N 18.738 15.891 -68.943 -5.539 0.347  -0.089 O19 A1BK0 21 
A1BK0 O20 O3  O 0 1 N N N N N N 19.764 13.739 -69.597 -5.452 -2.126 -0.063 O20 A1BK0 22 
A1BK0 H1  H1  H 0 1 N N N N N N 13.949 16.049 -59.271 7.063  0.482  -2.901 H1  A1BK0 23 
A1BK0 H2  H2  H 0 1 N N N N N N 14.887 15.481 -60.694 6.340  -1.018 -2.272 H2  A1BK0 24 
A1BK0 H3  H3  H 0 1 N N N N N N 13.387 14.622 -60.205 5.296  0.268  -2.923 H3  A1BK0 25 
A1BK0 H4  H4  H 0 1 N N N N N N 15.978 14.785 -58.565 7.032  0.480  -0.422 H4  A1BK0 26 
A1BK0 H5  H5  H 0 1 N N N N N N 14.478 13.925 -58.077 5.988  1.766  -1.072 H5  A1BK0 27 
A1BK0 H6  H6  H 0 1 N N N N N N 18.648 10.139 -64.288 -0.391 3.423  0.250  H6  A1BK0 28 
A1BK0 H7  H7  H 0 1 N N N N N N 20.001 9.932  -66.325 -2.826 3.687  0.472  H7  A1BK0 29 
A1BK0 H8  H8  H 0 1 N N N N N N 20.448 11.901 -67.729 -4.278 1.704  0.591  H8  A1BK0 30 
A1BK0 H9  H9  H 0 1 N N N N N N 18.172 14.323 -65.037 -0.849 -0.828 0.250  H9  A1BK0 31 
A1BK0 H10 H10 H 0 1 N N N N N N 16.628 14.276 -67.973 -3.677 -1.740 -2.297 H10 A1BK0 32 
A1BK0 H11 H11 H 0 1 N N N N N N 16.831 13.599 -69.624 -5.172 -0.907 -2.786 H11 A1BK0 33 
A1BK0 H12 H12 H 0 1 N N N N N N 17.412 12.676 -68.197 -3.739 0.039  -2.316 H12 A1BK0 34 
A1BK0 H13 H13 H 0 1 N N N N N N 14.812 11.046 -57.492 6.745  -1.439 1.689  H13 A1BK0 35 
A1BK0 H14 H14 H 0 1 N N N N N N 13.487 12.074 -58.135 5.927  -2.854 0.985  H14 A1BK0 36 
A1BK0 H15 H15 H 0 1 N N N N N N 13.694 10.395 -58.739 6.909  -1.788 -0.049 H15 A1BK0 37 
A1BK0 H16 H16 H 0 1 N N N N N N 15.664 9.957  -60.518 3.443  -1.972 1.662  H16 A1BK0 38 
A1BK0 H17 H17 H 0 1 N N N N N N 17.064 13.344 -63.265 1.433  1.781  -0.392 H17 A1BK0 39 
A1BK0 H18 H18 H 0 1 N N N N N N 20.580 14.397 -67.393 -3.237 -1.561 1.063  H18 A1BK0 40 
# 
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 
A1BK0 O20 S18 DOUB N N 1  
A1BK0 O19 S18 DOUB N N 2  
A1BK0 S18 C21 SING N N 3  
A1BK0 S18 N17 SING N N 4  
A1BK0 N17 C15 SING N N 5  
A1BK0 C14 C15 DOUB Y N 6  
A1BK0 C14 C13 SING Y N 7  
A1BK0 C15 C16 SING Y N 8  
A1BK0 C13 C12 DOUB Y N 9  
A1BK0 C16 C11 DOUB Y N 10 
A1BK0 C12 C11 SING Y N 11 
A1BK0 C11 N10 SING N N 12 
A1BK0 N10 C8  SING N N 13 
A1BK0 O9  C8  DOUB N N 14 
A1BK0 C8  C6  SING N N 15 
A1BK0 C6  N7  DOUB Y N 16 
A1BK0 C6  C5  SING Y N 17 
A1BK0 N7  N3  SING Y N 18 
A1BK0 C5  C4  DOUB Y N 19 
A1BK0 C1  C2  SING N N 20 
A1BK0 N3  C4  SING Y N 21 
A1BK0 N3  C2  SING N N 22 
A1BK0 C4  C22 SING N N 23 
A1BK0 C1  H1  SING N N 24 
A1BK0 C1  H2  SING N N 25 
A1BK0 C1  H3  SING N N 26 
A1BK0 C2  H4  SING N N 27 
A1BK0 C2  H5  SING N N 28 
A1BK0 C12 H6  SING N N 29 
A1BK0 C13 H7  SING N N 30 
A1BK0 C14 H8  SING N N 31 
A1BK0 C16 H9  SING N N 32 
A1BK0 C21 H10 SING N N 33 
A1BK0 C21 H11 SING N N 34 
A1BK0 C21 H12 SING N N 35 
A1BK0 C22 H13 SING N N 36 
A1BK0 C22 H14 SING N N 37 
A1BK0 C22 H15 SING N N 38 
A1BK0 C5  H16 SING N N 39 
A1BK0 N10 H17 SING N N 40 
A1BK0 N17 H18 SING N N 41 
# 
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 
A1BK0 SMILES           ACDLabs              14.52   "O=C(Nc1cccc(NS(C)(=O)=O)c1)c1cc(C)n(CC)n1"                                                                         
A1BK0 InChI            InChI                1.06    "InChI=1S/C14H18N4O3S/c1-4-18-10(2)8-13(16-18)14(19)15-11-6-5-7-12(9-11)17-22(3,20)21/h5-9,17H,4H2,1-3H3,(H,15,19)" 
A1BK0 InChIKey         InChI                1.06    RNCRRFDHODBLRY-UHFFFAOYSA-N                                                                                         
A1BK0 SMILES_CANONICAL CACTVS               3.385   "CCn1nc(cc1C)C(=O)Nc2cccc(N[S](C)(=O)=O)c2"                                                                         
A1BK0 SMILES           CACTVS               3.385   "CCn1nc(cc1C)C(=O)Nc2cccc(N[S](C)(=O)=O)c2"                                                                         
A1BK0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCn1c(cc(n1)C(=O)Nc2cccc(c2)NS(=O)(=O)C)C"                                                                         
A1BK0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCn1c(cc(n1)C(=O)Nc2cccc(c2)NS(=O)(=O)C)C"                                                                         
# 
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 
A1BK0 "SYSTEMATIC NAME" ACDLabs              14.52   "1-ethyl-N-[3-(methanesulfonamido)phenyl]-5-methyl-1H-pyrazole-3-carboxamide" 
A1BK0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-ethyl-5-methyl-~{N}-[3-(methylsulfonylamino)phenyl]pyrazole-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BK0 "Create component" 2024-12-11 RCSB 
A1BK0 "Initial release"  2025-05-07 RCSB 
# 
