data_A1BRA
# 
_chem_comp.id                                    A1BRA 
_chem_comp.name                                  "5-[(3-chlorobenzene-1-sulfonyl)methoxy]-6-methyl-N-[(pyridin-3-yl)methyl]pyrazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 Cl 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                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        432.881 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRA 
_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        9MUL 
_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 
A1BRA C1   C1  C  0 1 N N N N N N -18.070 -7.153  25.757 -0.004 0.883  -2.349 C1   A1BRA 1  
A1BRA C13  C2  C  0 1 Y N N N N N -15.375 -11.097 27.359 -4.393 -0.023 0.236  C13  A1BRA 2  
A1BRA C14  C3  C  0 1 Y N N N N N -15.304 -12.074 28.350 -5.736 0.053  -0.079 C14  A1BRA 3  
A1BRA C15  C4  C  0 1 Y N N N N N -16.195 -13.146 28.289 -6.352 1.286  -0.190 C15  A1BRA 4  
A1BRA C16  C5  C  0 1 Y N N N N N -17.129 -13.223 27.253 -5.625 2.443  0.014  C16  A1BRA 5  
A1BRA C17  C6  C  0 1 Y N N N N N -17.180 -12.231 26.272 -4.280 2.368  0.330  C17  A1BRA 6  
A1BRA C19  C7  C  0 1 Y N N N N N -16.298 -11.151 26.315 -3.665 1.134  0.446  C19  A1BRA 7  
A1BRA C2   C8  C  0 1 Y N N N N N -18.300 -8.208  26.778 0.246  -0.249 -1.386 C2   A1BRA 8  
A1BRA C20  C9  C  0 1 N N N N N N -20.902 -10.478 27.801 2.986  -1.557 0.636  C20  A1BRA 9  
A1BRA C23  C10 C  0 1 N N N N N N -23.009 -10.768 26.629 5.297  -0.855 0.954  C23  A1BRA 10 
A1BRA C24  C11 C  0 1 Y N N N N N -23.103 -12.189 26.202 6.218  0.229  0.457  C24  A1BRA 11 
A1BRA C25  C12 C  0 1 Y N N N N N -24.336 -12.780 25.949 6.310  1.436  1.132  C25  A1BRA 12 
A1BRA C26  C13 C  0 1 Y N N N N N -24.392 -14.111 25.551 7.170  2.405  0.638  C26  A1BRA 13 
A1BRA C27  C14 C  0 1 Y N N N N N -23.195 -14.799 25.422 7.904  2.137  -0.502 C27  A1BRA 14 
A1BRA C29  C15 C  0 1 Y N N N N N -21.964 -12.962 26.044 6.988  0.030  -0.674 C29  A1BRA 15 
A1BRA C4   C16 C  0 1 Y N N N N N -19.627 -9.774  27.743 1.654  -1.396 0.014  C4   A1BRA 16 
A1BRA C5   C17 C  0 1 Y N N N N N -18.646 -10.104 28.651 0.627  -2.287 0.322  C5   A1BRA 17 
A1BRA C7   C18 C  0 1 Y N N N N N -17.309 -8.532  27.681 -0.780 -1.146 -1.082 C7   A1BRA 18 
A1BRA C9   C19 C  0 1 N N N N N N -15.212 -8.596  28.398 -3.003 -1.950 -1.295 C9   A1BRA 19 
A1BRA N22  N1  N  0 1 N N N N N N -21.639 -10.336 26.655 3.978  -0.695 0.337  N22  A1BRA 20 
A1BRA N28  N2  N  0 1 Y N N N N N -21.979 -14.258 25.658 7.791  0.976  -1.119 N28  A1BRA 21 
A1BRA N3   N3  N  0 1 Y N N N N N -19.495 -8.830  26.790 1.432  -0.395 -0.837 N3   A1BRA 22 
A1BRA N6   N4  N  0 1 Y N N N N N -17.452 -9.477  28.634 -0.562 -2.142 -0.235 N6   A1BRA 23 
A1BRA O11  O1  O  0 1 N N N N N N -13.117 -10.170 28.231 -2.521 -1.365 1.263  O11  A1BRA 24 
A1BRA O12  O2  O  0 1 N N N N N N -14.111 -9.225  26.088 -4.662 -2.482 0.726  O12  A1BRA 25 
A1BRA O21  O3  O  0 1 N N N N N N -21.207 -11.103 28.805 3.186  -2.468 1.416  O21  A1BRA 26 
A1BRA O8   O4  O  0 1 N N N N N N -16.114 -7.846  27.600 -2.000 -0.997 -1.652 O8   A1BRA 27 
A1BRA S10  S1  S  0 1 N N N N N N -14.250 -9.736  27.438 -3.609 -1.594 0.377  S10  A1BRA 28 
A1BRA CL18 CL1 CL 0 0 N N N N N N -18.342 -12.346 25.005 -3.367 3.821  0.593  CL18 A1BRA 29 
A1BRA H1   H1  H  0 1 N N N N N N -18.970 -7.042  25.135 0.223  0.555  -3.363 H1   A1BRA 30 
A1BRA H2   H2  H  0 1 N N N N N N -17.851 -6.199  26.259 -1.050 1.185  -2.290 H2   A1BRA 31 
A1BRA H3   H3  H  0 1 N N N N N N -17.218 -7.437  25.122 0.633  1.729  -2.089 H3   A1BRA 32 
A1BRA H4   H4  H  0 1 N N N N N N -14.577 -12.003 29.146 -6.305 -0.851 -0.240 H4   A1BRA 33 
A1BRA H5   H5  H  0 1 N N N N N N -16.163 -13.918 29.044 -7.402 1.345  -0.436 H5   A1BRA 34 
A1BRA H6   H6  H  0 1 N N N N N N -17.816 -14.055 27.211 -6.106 3.406  -0.073 H6   A1BRA 35 
A1BRA H7   H7  H  0 1 N N N N N N -16.329 -10.378 25.561 -2.615 1.074  0.693  H7   A1BRA 36 
A1BRA H8   H8  H  0 1 N N N N N N -23.572 -10.141 25.923 5.707  -1.830 0.688  H8   A1BRA 37 
A1BRA H9   H9  H  0 1 N N N N N N -23.440 -10.664 27.636 5.203  -0.784 2.037  H9   A1BRA 38 
A1BRA H10  H10 H  0 1 N N N N N N -25.245 -12.208 26.061 5.724  1.618  2.020  H10  A1BRA 39 
A1BRA H11  H11 H  0 1 N N N N N N -25.337 -14.593 25.349 7.266  3.358  1.138  H11  A1BRA 40 
A1BRA H12  H12 H  0 1 N N N N N N -23.237 -15.833 25.113 8.576  2.886  -0.893 H12  A1BRA 41 
A1BRA H13  H13 H  0 1 N N N N N N -21.007 -12.502 26.241 6.926  -0.910 -1.203 H13  A1BRA 42 
A1BRA H14  H14 H  0 1 N N N N N N -18.835 -10.873 29.385 0.804  -3.096 1.015  H14  A1BRA 43 
A1BRA H15  H15 H  0 1 N N N N N N -15.787 -9.161  29.146 -3.831 -1.888 -2.002 H15  A1BRA 44 
A1BRA H16  H16 H  0 1 N N N N N N -14.530 -7.901  28.909 -2.577 -2.953 -1.321 H16  A1BRA 45 
A1BRA H17  H17 H  0 1 N N N N N N -21.225 -9.933  25.839 3.818  0.031  -0.285 H17  A1BRA 46 
# 
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 
A1BRA CL18 C17 SING N N 1  
A1BRA C27  C26 DOUB Y N 2  
A1BRA C27  N28 SING Y N 3  
A1BRA C26  C25 SING Y N 4  
A1BRA N28  C29 DOUB Y N 5  
A1BRA C1   C2  SING N N 6  
A1BRA C25  C24 DOUB Y N 7  
A1BRA C29  C24 SING Y N 8  
A1BRA O12  S10 DOUB N N 9  
A1BRA C24  C23 SING N N 10 
A1BRA C17  C19 DOUB Y N 11 
A1BRA C17  C16 SING Y N 12 
A1BRA C19  C13 SING Y N 13 
A1BRA C23  N22 SING N N 14 
A1BRA N22  C20 SING N N 15 
A1BRA C2   N3  DOUB Y N 16 
A1BRA C2   C7  SING Y N 17 
A1BRA N3   C4  SING Y N 18 
A1BRA C16  C15 DOUB Y N 19 
A1BRA C13  S10 SING N N 20 
A1BRA C13  C14 DOUB Y N 21 
A1BRA S10  O11 DOUB N N 22 
A1BRA S10  C9  SING N N 23 
A1BRA O8   C7  SING N N 24 
A1BRA O8   C9  SING N N 25 
A1BRA C7   N6  DOUB Y N 26 
A1BRA C4   C20 SING N N 27 
A1BRA C4   C5  DOUB Y N 28 
A1BRA C20  O21 DOUB N N 29 
A1BRA C15  C14 SING Y N 30 
A1BRA N6   C5  SING Y N 31 
A1BRA C1   H1  SING N N 32 
A1BRA C1   H2  SING N N 33 
A1BRA C1   H3  SING N N 34 
A1BRA C14  H4  SING N N 35 
A1BRA C15  H5  SING N N 36 
A1BRA C16  H6  SING N N 37 
A1BRA C19  H7  SING N N 38 
A1BRA C23  H8  SING N N 39 
A1BRA C23  H9  SING N N 40 
A1BRA C25  H10 SING N N 41 
A1BRA C26  H11 SING N N 42 
A1BRA C27  H12 SING N N 43 
A1BRA C29  H13 SING N N 44 
A1BRA C5   H14 SING N N 45 
A1BRA C9   H15 SING N N 46 
A1BRA C9   H16 SING N N 47 
A1BRA N22  H17 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 
A1BRA SMILES           ACDLabs              14.52   "Clc1cccc(c1)S(=O)(=O)COc1ncc(nc1C)C(=O)NCc1cccnc1"                                                                                             
A1BRA InChI            InChI                1.06    "InChI=1S/C19H17ClN4O4S/c1-13-19(28-12-29(26,27)16-6-2-5-15(20)8-16)23-11-17(24-13)18(25)22-10-14-4-3-7-21-9-14/h2-9,11H,10,12H2,1H3,(H,22,25)" 
A1BRA InChIKey         InChI                1.06    AGCORPYNBJHXJT-UHFFFAOYSA-N                                                                                                                     
A1BRA SMILES_CANONICAL CACTVS               3.385   "Cc1nc(cnc1OC[S](=O)(=O)c2cccc(Cl)c2)C(=O)NCc3cccnc3"                                                                                           
A1BRA SMILES           CACTVS               3.385   "Cc1nc(cnc1OC[S](=O)(=O)c2cccc(Cl)c2)C(=O)NCc3cccnc3"                                                                                           
A1BRA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(ncc(n1)C(=O)NCc2cccnc2)OCS(=O)(=O)c3cccc(c3)Cl"                                                                                           
A1BRA SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(ncc(n1)C(=O)NCc2cccnc2)OCS(=O)(=O)c3cccc(c3)Cl"                                                                                           
# 
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 
A1BRA "SYSTEMATIC NAME" ACDLabs              14.52   "5-[(3-chlorobenzene-1-sulfonyl)methoxy]-6-methyl-N-[(pyridin-3-yl)methyl]pyrazine-2-carboxamide" 
A1BRA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[(3-chlorophenyl)sulfonylmethoxy]-6-methyl-~{N}-(pyridin-3-ylmethyl)pyrazine-2-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 
A1BRA "Create component" 2025-01-14 RCSB 
A1BRA "Initial release"  2025-03-05 RCSB 
# 
