data_A1BXB
# 
_chem_comp.id                                    A1BXB 
_chem_comp.name                                  Pritelivir 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 N4 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(pyridin-2-yl)phenyl]acetamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-19 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        402.491 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXB 
_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        9NE0 
_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 
A1BXB C10 C1  C 0 1 Y N N N N N 156.521 149.683 132.001 -7.881 1.475  -1.193 C10 A1BXB 1  
A1BXB C13 C2  C 0 1 Y N N N N N 154.018 149.891 133.054 -6.759 0.858  1.214  C13 A1BXB 2  
A1BXB C15 C3  C 0 1 Y N N N N N 153.933 147.395 133.224 -4.873 -0.228 0.006  C15 A1BXB 3  
A1BXB C17 C4  C 0 1 Y N N N N N 153.908 145.300 134.366 -3.066 -1.261 -1.190 C17 A1BXB 4  
A1BXB C20 C5  C 0 1 Y N N N N N 152.673 147.149 132.727 -4.259 -0.560 1.213  C20 A1BXB 5  
A1BXB C21 C6  C 0 1 N N N N N N 151.934 143.765 134.232 -1.149 -2.328 0.012  C21 A1BXB 6  
A1BXB C22 C7  C 0 1 N N N N N N 151.256 143.881 135.586 -0.013 -1.337 -0.002 C22 A1BXB 7  
A1BXB C24 C8  C 0 1 Y N N N N N 149.908 142.804 137.404 2.309  -0.859 -0.016 C24 A1BXB 8  
A1BXB C26 C9  C 0 1 N N N N N N 149.349 141.081 140.636 3.266  2.657  -0.035 C26 A1BXB 9  
A1BXB C11 C10 C 0 1 Y N N N N N 155.957 150.931 132.177 -8.528 1.854  -0.032 C11 A1BXB 10 
A1BXB C12 C11 C 0 1 Y N N N N N 154.686 151.049 132.714 -7.961 1.542  1.196  C12 A1BXB 11 
A1BXB C14 C12 C 0 1 Y N N N N N 154.651 148.683 132.855 -6.162 0.507  0.004  C14 A1BXB 12 
A1BXB C16 C13 C 0 1 Y N N N N N 154.556 146.475 134.042 -4.268 -0.582 -1.198 C16 A1BXB 13 
A1BXB C18 C14 C 0 1 Y N N N N N 152.645 145.057 133.869 -2.461 -1.588 0.010  C18 A1BXB 14 
A1BXB C19 C15 C 0 1 Y N N N N N 152.026 145.975 133.049 -3.057 -1.238 1.208  C19 A1BXB 15 
A1BXB C23 C16 C 0 1 N N N N N N 150.527 141.513 135.370 1.544  -3.211 0.010  C23 A1BXB 16 
A1BXB C25 C17 C 0 1 Y N N N N N 149.327 142.069 139.473 3.276  1.150  -0.029 C25 A1BXB 17 
A1BXB C27 C18 C 0 1 Y N N N N N 148.603 143.262 139.503 4.403  0.436  -0.028 C27 A1BXB 18 
A1BXB N06 N1  N 0 1 Y N N N N N 155.858 148.600 132.342 -6.736 0.824  -1.148 N06 A1BXB 19 
A1BXB N07 N2  N 0 1 N N N N N N 150.561 142.743 136.123 1.262  -1.773 -0.003 N07 A1BXB 20 
A1BXB N08 N3  N 0 1 Y N N N N N 150.015 141.860 138.327 2.170  0.429  -0.022 N08 A1BXB 21 
A1BXB N09 N4  N 0 1 N N N N N N 148.530 143.858 142.303 7.005  -0.001 0.757  N09 A1BXB 22 
A1BXB O03 O1  O 0 1 N N N N N N 151.298 144.893 136.189 -0.247 -0.147 -0.013 O03 A1BXB 23 
A1BXB O04 O2  O 0 1 N N N N N N 146.995 145.333 140.564 6.466  1.085  -1.393 O04 A1BXB 24 
A1BXB O05 O3  O 0 1 N N N N N N 146.338 142.777 141.074 6.011  2.258  0.767  O05 A1BXB 25 
A1BXB S01 S1  S 0 1 Y N N N N N 148.885 144.003 138.016 3.968  -1.271 -0.018 S01 A1BXB 26 
A1BXB S02 S2  S 0 1 N N N N N N 147.586 143.829 140.883 6.041  1.087  -0.037 S02 A1BXB 27 
A1BXB H1  H1  H 0 1 N N N N N N 157.512 149.596 131.581 -8.321 1.712  -2.151 H1  A1BXB 28 
A1BXB H2  H2  H 0 1 N N N N N N 153.021 149.930 133.467 -6.289 0.599  2.151  H2  A1BXB 29 
A1BXB H3  H3  H 0 1 N N N N N N 154.388 144.574 135.006 -2.597 -1.537 -2.123 H3  A1BXB 30 
A1BXB H4  H4  H 0 1 N N N N N N 152.193 147.874 132.087 -4.723 -0.287 2.149  H4  A1BXB 31 
A1BXB H5  H5  H 0 1 N N N N N N 151.175 143.544 133.467 -1.088 -2.962 -0.873 H5  A1BXB 32 
A1BXB H6  H6  H 0 1 N N N N N N 152.669 142.947 134.266 -1.081 -2.945 0.907  H6  A1BXB 33 
A1BXB H7  H7  H 0 1 N N N N N N 149.989 140.225 140.378 3.261  3.016  -1.064 H7  A1BXB 34 
A1BXB H8  H8  H 0 1 N N N N N N 149.746 141.579 141.533 2.375  3.017  0.479  H8  A1BXB 35 
A1BXB H9  H9  H 0 1 N N N N N N 148.327 140.727 140.836 4.155  3.028  0.475  H9  A1BXB 36 
A1BXB H10 H10 H 0 1 N N N N N N 156.508 151.816 131.895 -9.466 2.388  -0.080 H10 A1BXB 37 
A1BXB H11 H11 H 0 1 N N N N N N 154.232 152.018 132.862 -8.448 1.827  2.117  H11 A1BXB 38 
A1BXB H12 H12 H 0 1 N N N N N N 155.545 146.673 134.427 -4.740 -0.328 -2.136 H12 A1BXB 39 
A1BXB H13 H13 H 0 1 N N N N N N 151.038 145.776 132.660 -2.580 -1.496 2.143  H13 A1BXB 40 
A1BXB H14 H14 H 0 1 N N N N N N 149.957 140.756 135.928 1.610  -3.577 -1.015 H14 A1BXB 41 
A1BXB H15 H15 H 0 1 N N N N N N 150.045 141.692 134.398 2.490  -3.391 0.521  H15 A1BXB 42 
A1BXB H16 H16 H 0 1 N N N N N N 151.554 141.153 135.209 0.743  -3.734 0.532  H16 A1BXB 43 
A1BXB H17 H17 H 0 1 N N N N N N 147.970 144.172 143.070 6.621  -0.815 1.119  H17 A1BXB 44 
A1BXB H18 H18 H 0 1 N N N N N N 148.872 142.938 142.495 7.953  0.177  0.860  H18 A1BXB 45 
# 
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 
A1BXB C10 C11 DOUB Y N 1  
A1BXB C10 N06 SING Y N 2  
A1BXB C11 C12 SING Y N 3  
A1BXB N06 C14 DOUB Y N 4  
A1BXB C12 C13 DOUB Y N 5  
A1BXB C20 C19 DOUB Y N 6  
A1BXB C20 C15 SING Y N 7  
A1BXB C14 C13 SING Y N 8  
A1BXB C14 C15 SING N N 9  
A1BXB C19 C18 SING Y N 10 
A1BXB C15 C16 DOUB Y N 11 
A1BXB C18 C21 SING N N 12 
A1BXB C18 C17 DOUB Y N 13 
A1BXB C16 C17 SING Y N 14 
A1BXB C21 C22 SING N N 15 
A1BXB C23 N07 SING N N 16 
A1BXB C22 N07 SING N N 17 
A1BXB C22 O03 DOUB N N 18 
A1BXB N07 C24 SING N N 19 
A1BXB C24 S01 SING Y N 20 
A1BXB C24 N08 DOUB Y N 21 
A1BXB S01 C27 SING Y N 22 
A1BXB N08 C25 SING Y N 23 
A1BXB C25 C27 DOUB Y N 24 
A1BXB C25 C26 SING N N 25 
A1BXB C27 S02 SING N N 26 
A1BXB O04 S02 DOUB N N 27 
A1BXB S02 O05 DOUB N N 28 
A1BXB S02 N09 SING N N 29 
A1BXB C10 H1  SING N N 30 
A1BXB C13 H2  SING N N 31 
A1BXB C17 H3  SING N N 32 
A1BXB C20 H4  SING N N 33 
A1BXB C21 H5  SING N N 34 
A1BXB C21 H6  SING N N 35 
A1BXB C26 H7  SING N N 36 
A1BXB C26 H8  SING N N 37 
A1BXB C26 H9  SING N N 38 
A1BXB C11 H10 SING N N 39 
A1BXB C12 H11 SING N N 40 
A1BXB C16 H12 SING N N 41 
A1BXB C19 H13 SING N N 42 
A1BXB C23 H14 SING N N 43 
A1BXB C23 H15 SING N N 44 
A1BXB C23 H16 SING N N 45 
A1BXB N09 H17 SING N N 46 
A1BXB N09 H18 SING N N 47 
# 
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 
A1BXB SMILES           ACDLabs              14.52   "Cc1nc(sc1S(N)(=O)=O)N(C)C(=O)Cc1ccc(cc1)c1ccccn1"                                                                                        
A1BXB InChI            InChI                1.06    "InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)" 
A1BXB InChIKey         InChI                1.06    IVZKZONQVYTCKC-UHFFFAOYSA-N                                                                                                               
A1BXB SMILES_CANONICAL CACTVS               3.385   "CN(C(=O)Cc1ccc(cc1)c2ccccn2)c3sc(c(C)n3)[S](N)(=O)=O"                                                                                    
A1BXB SMILES           CACTVS               3.385   "CN(C(=O)Cc1ccc(cc1)c2ccccn2)c3sc(c(C)n3)[S](N)(=O)=O"                                                                                    
A1BXB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(sc(n1)N(C)C(=O)Cc2ccc(cc2)c3ccccn3)S(=O)(=O)N"                                                                                      
A1BXB SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(sc(n1)N(C)C(=O)Cc2ccc(cc2)c3ccccn3)S(=O)(=O)N"                                                                                      
# 
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 
A1BXB "SYSTEMATIC NAME" ACDLabs              14.52   "N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(pyridin-2-yl)phenyl]acetamide"      
A1BXB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-methyl-~{N}-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BXB "Create component" 2025-02-19 RCSB 
A1BXB "Modify name"      2025-03-17 RCSB 
A1BXB "Initial release"  2025-08-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BXB 
_pdbx_chem_comp_synonyms.name         "N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(pyridin-2-yl)phenyl]acetamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
