data_A1BRS
# 
_chem_comp.id                                    A1BRS 
_chem_comp.name                                  "N-{2-[4-(methanesulfonyl)phenyl]ethyl}-1-methyl-1H-indazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 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                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        357.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRS 
_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        7HV4 
_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 
A1BRS N1  N1  N 0 1 Y N N N N N 10.296 11.363 22.781 4.207  1.433  0.000  N1  A1BRS 1  
A1BRS C4  C1  C 0 1 N N N N N N 11.616 15.427 20.211 -0.944 1.373  0.001  C4  A1BRS 2  
A1BRS C5  C2  C 0 1 Y N N N N N 12.490 16.470 19.557 -2.376 0.901  0.001  C5  A1BRS 3  
A1BRS C6  C3  C 0 1 Y N N N N N 12.813 16.380 18.213 -3.032 0.684  1.198  C6  A1BRS 4  
A1BRS C7  C4  C 0 1 Y N N N N N 13.598 17.338 17.598 -4.345 0.251  1.197  C7  A1BRS 5  
A1BRS C8  C5  C 0 1 Y N N N N N 14.045 18.421 18.333 -5.001 0.036  0.000  C8  A1BRS 6  
A1BRS C10 C6  C 0 1 Y N N N N N 13.740 18.532 19.677 -4.345 0.254  -1.197 C10 A1BRS 7  
A1BRS C13 C7  C 0 1 Y N N N N N 8.157  13.036 25.231 5.247  -2.023 -0.001 C13 A1BRS 8  
A1BRS C15 C8  C 0 1 Y N N N N N 6.973  11.054 25.939 7.597  -1.571 -0.001 C15 A1BRS 9  
A1BRS C17 C9  C 0 1 Y N N N N N 8.691  10.873 24.305 6.061  0.263  0.000  C17 A1BRS 10 
A1BRS O2  O1  O 0 1 N N N N N N 15.605 20.498 18.530 -6.818 -1.199 -1.238 O2  A1BRS 11 
A1BRS S   S1  S 0 1 N N N N N N 14.938 19.715 17.525 -6.675 -0.516 -0.000 S   A1BRS 12 
A1BRS O1  O2  O 0 1 N N N N N N 14.034 20.397 16.635 -6.818 -1.202 1.236  O1  A1BRS 13 
A1BRS C9  C10 C 0 1 N N N N N N 16.139 18.877 16.571 -7.655 1.010  0.002  C9  A1BRS 14 
A1BRS C11 C11 C 0 1 Y N N N N N 12.967 17.555 20.279 -3.034 0.691  -1.197 C11 A1BRS 15 
A1BRS C3  C12 C 0 1 N N N N N N 12.112 14.996 21.567 -0.008 0.163  0.000  C3  A1BRS 16 
A1BRS N2  N2  N 0 1 N N N N N N 11.436 13.784 22.015 1.383  0.622  0.000  N2  A1BRS 17 
A1BRS C2  C13 C 0 1 N N N N N N 10.621 13.792 23.065 2.388  -0.276 -0.000 C2  A1BRS 18 
A1BRS O   O3  O 0 1 N N N N N N 10.399 14.804 23.739 2.141  -1.466 -0.001 O   A1BRS 19 
A1BRS C1  C14 C 0 1 Y N N N N N 9.946  12.493 23.390 3.788  0.186  0.000  C1  A1BRS 20 
A1BRS C12 C15 C 0 1 Y N N N N N 8.925  12.252 24.366 4.993  -0.655 -0.000 C12 A1BRS 21 
A1BRS N   N3  N 0 1 Y N N N N N 9.539  10.376 23.361 5.489  1.509  0.001  N   A1BRS 22 
A1BRS C   C16 C 0 1 N N N N N N 9.781  8.985  23.011 6.243  2.765  0.001  C   A1BRS 23 
A1BRS C16 C17 C 0 1 Y N N N N N 7.720  10.258 25.083 7.367  -0.213 -0.000 C16 A1BRS 24 
A1BRS C14 C18 C 0 1 Y N N N N N 7.189  12.427 26.010 6.540  -2.471 -0.000 C14 A1BRS 25 
A1BRS H7  H1  H 0 1 N N N N N N 11.578 14.544 19.557 -0.760 1.976  -0.889 H7  A1BRS 26 
A1BRS H6  H2  H 0 1 N N N N N N 10.604 15.842 20.326 -0.760 1.974  0.891  H6  A1BRS 27 
A1BRS H8  H3  H 0 1 N N N N N N 12.445 15.546 17.634 -2.519 0.852  2.133  H8  A1BRS 28 
A1BRS H9  H4  H 0 1 N N N N N N 13.859 17.242 16.555 -4.858 0.081  2.132  H9  A1BRS 29 
A1BRS H13 H5  H 0 1 N N N N N N 14.101 19.373 20.251 -4.858 0.085  -2.132 H13 A1BRS 30 
A1BRS H15 H6  H 0 1 N N N N N N 8.317  14.102 25.291 4.429  -2.728 -0.000 H15 A1BRS 31 
A1BRS H17 H7  H 0 1 N N N N N N 6.213  10.602 26.559 8.612  -1.940 -0.001 H17 A1BRS 32 
A1BRS H10 H8  H 0 1 N N N N N N 16.751 19.610 16.025 -7.419 1.594  -0.888 H10 A1BRS 33 
A1BRS H11 H9  H 0 1 N N N N N N 16.784 18.282 17.234 -8.716 0.760  0.002  H11 A1BRS 34 
A1BRS H12 H10 H 0 1 N N N N N N 15.638 18.211 15.853 -7.419 1.592  0.892  H12 A1BRS 35 
A1BRS H14 H11 H 0 1 N N N N N N 12.731 17.638 21.330 -2.522 0.865  -2.132 H14 A1BRS 36 
A1BRS H4  H12 H 0 1 N N N N N N 11.922 15.802 22.291 -0.193 -0.439 0.890  H4  A1BRS 37 
A1BRS H5  H13 H 0 1 N N N N N N 13.193 14.803 21.509 -0.193 -0.438 -0.890 H5  A1BRS 38 
A1BRS H3  H14 H 0 1 N N N N N N 11.589 12.928 21.521 1.581  1.571  0.001  H3  A1BRS 39 
A1BRS H1  H15 H 0 1 N N N N N N 10.598 8.928  22.277 6.430  3.077  1.028  H1  A1BRS 40 
A1BRS H   H16 H 0 1 N N N N N N 10.060 8.423  23.914 7.193  2.619  -0.513 H   A1BRS 41 
A1BRS H2  H17 H 0 1 N N N N N N 8.868  8.552  22.577 5.666  3.535  -0.513 H2  A1BRS 42 
A1BRS H18 H18 H 0 1 N N N N N N 7.551  9.193  25.024 8.197  0.478  -0.000 H18 A1BRS 43 
A1BRS H16 H19 H 0 1 N N N N N N 6.593  13.026 26.683 6.739  -3.532 -0.000 H16 A1BRS 44 
# 
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 
A1BRS C   N   SING N N 1  
A1BRS N   N1  SING Y N 2  
A1BRS N1  C1  DOUB Y N 3  
A1BRS C1  C2  SING N N 4  
A1BRS O   C2  DOUB N N 5  
A1BRS C2  N2  SING N N 6  
A1BRS N2  C3  SING N N 7  
A1BRS C3  C4  SING N N 8  
A1BRS C4  C5  SING N N 9  
A1BRS C5  C6  DOUB Y N 10 
A1BRS C6  C7  SING Y N 11 
A1BRS C7  C8  DOUB Y N 12 
A1BRS C8  S   SING N N 13 
A1BRS C9  S   SING N N 14 
A1BRS O1  S   DOUB N N 15 
A1BRS S   O2  DOUB N N 16 
A1BRS C10 C8  SING Y N 17 
A1BRS C11 C10 DOUB Y N 18 
A1BRS C5  C11 SING Y N 19 
A1BRS C12 C1  SING Y N 20 
A1BRS C12 C13 DOUB Y N 21 
A1BRS C13 C14 SING Y N 22 
A1BRS C14 C15 DOUB Y N 23 
A1BRS C15 C16 SING Y N 24 
A1BRS C16 C17 DOUB Y N 25 
A1BRS C17 C12 SING Y N 26 
A1BRS N   C17 SING Y N 27 
A1BRS C4  H7  SING N N 28 
A1BRS C4  H6  SING N N 29 
A1BRS C6  H8  SING N N 30 
A1BRS C7  H9  SING N N 31 
A1BRS C10 H13 SING N N 32 
A1BRS C13 H15 SING N N 33 
A1BRS C15 H17 SING N N 34 
A1BRS C9  H10 SING N N 35 
A1BRS C9  H11 SING N N 36 
A1BRS C9  H12 SING N N 37 
A1BRS C11 H14 SING N N 38 
A1BRS C3  H4  SING N N 39 
A1BRS C3  H5  SING N N 40 
A1BRS N2  H3  SING N N 41 
A1BRS C   H1  SING N N 42 
A1BRS C   H   SING N N 43 
A1BRS C   H2  SING N N 44 
A1BRS C16 H18 SING N N 45 
A1BRS C14 H16 SING N N 46 
# 
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 
A1BRS SMILES           ACDLabs              14.52   "CS(=O)(=O)c1ccc(cc1)CCNC(=O)c1nn(C)c2ccccc21"                                                                                    
A1BRS InChI            InChI                1.06    "InChI=1S/C18H19N3O3S/c1-21-16-6-4-3-5-15(16)17(20-21)18(22)19-12-11-13-7-9-14(10-8-13)25(2,23)24/h3-10H,11-12H2,1-2H3,(H,19,22)" 
A1BRS InChIKey         InChI                1.06    ZXSRGQIDSRIHFJ-UHFFFAOYSA-N                                                                                                       
A1BRS SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C(=O)NCCc2ccc(cc2)[S](C)(=O)=O)c3ccccc13"                                                                                  
A1BRS SMILES           CACTVS               3.385   "Cn1nc(C(=O)NCCc2ccc(cc2)[S](C)(=O)=O)c3ccccc13"                                                                                  
A1BRS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NCCc3ccc(cc3)S(=O)(=O)C"                                                                                    
A1BRS SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NCCc3ccc(cc3)S(=O)(=O)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 
A1BRS "SYSTEMATIC NAME" ACDLabs              14.52   "N-{2-[4-(methanesulfonyl)phenyl]ethyl}-1-methyl-1H-indazole-3-carboxamide" 
A1BRS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-[2-(4-methylsulfonylphenyl)ethyl]indazole-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 
A1BRS "Create component" 2025-01-14 RCSB 
A1BRS "Initial release"  2025-02-26 RCSB 
# 
