data_RJS
# 
_chem_comp.id                                    RJS 
_chem_comp.name                                  "(8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 Br F 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                     2022-06-23 
_chem_comp.pdbx_modified_date                    2022-07-01 
_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                        412.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RJS 
_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        5SS1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
RJS C18  C1  C  0 1 Y N N -48.797 -28.536 4.322  -6.186 2.681  0.083  C18  RJS 1  
RJS C16  C2  C  0 1 Y N N -47.999 -28.830 6.533  -7.503 0.729  0.480  C16  RJS 2  
RJS C17  C3  C  0 1 Y N N -49.027 -28.535 5.664  -7.419 2.072  0.351  C17  RJS 3  
RJS C13  C4  C  0 1 Y N N -44.661 -29.622 5.849  -4.948 -1.725 0.247  C13  RJS 4  
RJS C12  C5  C  0 1 Y N N -45.169 -29.445 4.581  -4.245 -0.531 0.008  C12  RJS 5  
RJS C10  C6  C  0 1 N N N -44.337 -29.549 3.327  -2.810 -0.403 -0.265 C10  RJS 6  
RJS C20  C7  C  0 1 Y N N -46.514 -29.119 4.736  -5.183 0.516  0.080  C20  RJS 7  
RJS C19  C8  C  0 1 Y N N -47.564 -28.816 3.838  -5.071 1.907  -0.052 C19  RJS 8  
RJS C02  C9  C  0 1 Y N N -44.913 -33.516 -1.002 3.566  1.069  -0.160 C02  RJS 9  
RJS C03  C10 C  0 1 Y N N -44.000 -32.493 -0.822 2.203  0.887  -0.008 C03  RJS 10 
RJS C04  C11 C  0 1 Y N N -44.187 -31.573 0.192  1.724  -0.235 0.644  C04  RJS 11 
RJS C05  C12 C  0 1 N N N -43.189 -30.445 0.365  0.240  -0.433 0.810  C05  RJS 12 
RJS C21  C13 C  0 1 Y N N -45.279 -31.660 1.026  2.607  -1.174 1.144  C21  RJS 13 
RJS C22  C14 C  0 1 Y N N -46.182 -32.676 0.853  3.969  -0.993 0.993  C22  RJS 14 
RJS C23  C15 C  0 1 Y N N -46.003 -33.601 -0.156 4.450  0.127  0.341  C23  RJS 15 
RJS F01  F1  F  0 1 N N N -44.740 -34.432 -1.999 4.035  2.161  -0.802 F01  RJS 16 
RJS N09  N1  N  0 1 N N N -43.252 -30.500 3.299  -2.030 -1.501 -0.303 N09  RJS 17 
RJS N14  N2  N  0 1 Y N N -45.606 -29.423 6.752  -6.207 -1.437 0.448  N14  RJS 18 
RJS N15  N3  N  0 1 Y N N -46.749 -29.115 6.030  -6.394 -0.053 0.353  N15  RJS 19 
RJS O07  O1  O  0 1 N N N -41.329 -29.451 1.986  -0.346 -0.564 -1.790 O07  RJS 20 
RJS O08  O2  O  0 1 N N N -41.368 -31.732 1.947  0.071  -2.692 -0.599 O08  RJS 21 
RJS O11  O3  O  0 1 N N N -44.552 -28.821 2.413  -2.323 0.697  -0.456 O11  RJS 22 
RJS S06  S1  S  0 1 N N N -42.265 -30.576 1.915  -0.410 -1.355 -0.611 S06  RJS 23 
RJS BR24 BR1 BR 0 0 N N N -47.301 -35.017 -0.376 6.314  0.374  0.134  BR24 RJS 24 
RJS H181 H1  H  0 0 N N N -49.603 -28.312 3.639  -6.119 3.754  -0.020 H181 RJS 25 
RJS H161 H2  H  0 0 N N N -48.172 -28.838 7.599  -8.458 0.270  0.687  H161 RJS 26 
RJS H171 H3  H  0 0 N N N -50.011 -28.304 6.046  -8.307 2.678  0.456  H171 RJS 27 
RJS H131 H4  H  0 0 N N N -43.638 -29.885 6.073  -4.518 -2.716 0.262  H131 RJS 28 
RJS H191 H5  H  0 0 N N N -47.383 -28.808 2.773  -4.113 2.360  -0.259 H191 RJS 29 
RJS H031 H6  H  0 0 N N N -43.142 -32.413 -1.473 1.513  1.620  -0.398 H031 RJS 30 
RJS H051 H7  H  0 0 N N N -42.478 -30.470 -0.474 0.048  -0.993 1.725  H051 RJS 31 
RJS H052 H8  H  0 0 N N N -43.732 -29.488 0.357  -0.252 0.538  0.868  H052 RJS 32 
RJS H211 H9  H  0 0 N N N -45.423 -30.932 1.811  2.232  -2.049 1.653  H211 RJS 33 
RJS H221 H10 H  0 0 N N N -47.037 -32.753 1.508  4.658  -1.728 1.384  H221 RJS 34 
RJS H091 H11 H  0 0 N N N -43.083 -31.103 4.079  -2.418 -2.377 -0.151 H091 RJS 35 
# 
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 
RJS F01  C02  SING N N 1  
RJS C02  C03  DOUB Y N 2  
RJS C02  C23  SING Y N 3  
RJS C03  C04  SING Y N 4  
RJS BR24 C23  SING N N 5  
RJS C23  C22  DOUB Y N 6  
RJS C04  C05  SING N N 7  
RJS C04  C21  DOUB Y N 8  
RJS C05  S06  SING N N 9  
RJS C22  C21  SING Y N 10 
RJS S06  O08  DOUB N N 11 
RJS S06  O07  DOUB N N 12 
RJS S06  N09  SING N N 13 
RJS O11  C10  DOUB N N 14 
RJS N09  C10  SING N N 15 
RJS C10  C12  SING N N 16 
RJS C19  C18  DOUB Y N 17 
RJS C19  C20  SING Y N 18 
RJS C18  C17  SING Y N 19 
RJS C12  C20  DOUB Y N 20 
RJS C12  C13  SING Y N 21 
RJS C20  N15  SING Y N 22 
RJS C17  C16  DOUB Y N 23 
RJS C13  N14  DOUB Y N 24 
RJS N15  C16  SING Y N 25 
RJS N15  N14  SING Y N 26 
RJS C18  H181 SING N N 27 
RJS C16  H161 SING N N 28 
RJS C17  H171 SING N N 29 
RJS C13  H131 SING N N 30 
RJS C19  H191 SING N N 31 
RJS C03  H031 SING N N 32 
RJS C05  H051 SING N N 33 
RJS C05  H052 SING N N 34 
RJS C21  H211 SING N N 35 
RJS C22  H221 SING N N 36 
RJS N09  H091 SING N N 37 
# 
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 
RJS SMILES           ACDLabs              12.01 "Brc1ccc(cc1F)CS(=O)(=O)NC(=O)c1cnn2ccccc12"                                                                           
RJS InChI            InChI                1.06  "InChI=1S/C15H11BrFN3O3S/c16-12-5-4-10(7-13(12)17)9-24(22,23)19-15(21)11-8-18-20-6-2-1-3-14(11)20/h1-8H,9H2,(H,19,21)" 
RJS InChIKey         InChI                1.06  LSGXMSZZZZALLZ-UHFFFAOYSA-N                                                                                            
RJS SMILES_CANONICAL CACTVS               3.385 "Fc1cc(C[S](=O)(=O)NC(=O)c2cnn3ccccc23)ccc1Br"                                                                         
RJS SMILES           CACTVS               3.385 "Fc1cc(C[S](=O)(=O)NC(=O)c2cnn3ccccc23)ccc1Br"                                                                         
RJS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccn2c(c1)c(cn2)C(=O)NS(=O)(=O)Cc3ccc(c(c3)F)Br"                                                                     
RJS SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccn2c(c1)c(cn2)C(=O)NS(=O)(=O)Cc3ccc(c(c3)F)Br"                                                                     
# 
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 
RJS "SYSTEMATIC NAME" ACDLabs              12.01 "(8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide"     
RJS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(4-bromanyl-3-fluoranyl-phenyl)methylsulfonyl]pyrazolo[1,5-a]pyridine-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 
RJS "Create component" 2022-06-23 RCSB 
RJS "Initial release"  2022-07-06 RCSB 
# 
