data_A1L59
# 
_chem_comp.id                                    A1L59 
_chem_comp.name                                  iptriazopyrid 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 F3 N6 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(propan-2-ylsulfonylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-22 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        432.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L59 
_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        9KOY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L59 C1  C1  C 0 1 N N N N N N 29.326 -57.770 -30.118 6.025  -2.227 1.125  C1  A1L59 1  
A1L59 C2  C2  C 0 1 N N N N N N 28.796 -57.693 -28.671 5.237  -1.447 0.070  C2  A1L59 2  
A1L59 C3  C3  C 0 1 N N N N N N 29.920 -57.548 -27.619 5.483  -2.062 -1.309 C3  A1L59 3  
A1L59 S1  S1  S 0 1 N N N N N N 27.529 -56.384 -28.459 3.467  -1.522 0.460  S1  A1L59 4  
A1L59 C4  C4  C 0 1 N N N N N N 26.225 -57.167 -27.522 2.733  -0.684 -0.971 C4  A1L59 5  
A1L59 C5  C5  C 0 1 Y N N N N N 25.254 -56.201 -26.918 1.252  -0.511 -0.747 C5  A1L59 6  
A1L59 N1  N1  N 0 1 Y N N N N N 25.046 -54.996 -27.456 0.338  -1.436 -0.874 N1  A1L59 7  
A1L59 N2  N2  N 0 1 Y N N N N N 24.109 -54.323 -26.704 -0.825 -0.953 -0.608 N2  A1L59 8  
A1L59 C6  C6  C 0 1 Y N N N N N 23.746 -55.139 -25.740 -0.711 0.322  -0.293 C6  A1L59 9  
A1L59 N3  N3  N 0 1 Y N N N N N 24.430 -56.341 -25.820 0.624  0.637  -0.368 N3  A1L59 10 
A1L59 C7  C7  C 0 1 Y N N N N N 24.200 -57.357 -24.888 1.053  1.897  -0.088 C7  A1L59 11 
A1L59 C8  C8  C 0 1 N N N N N N 24.925 -58.662 -25.011 2.524  2.211  -0.184 C8  A1L59 12 
A1L59 F1  F1  F 0 1 N N N N N N 26.168 -58.619 -24.551 2.754  3.513  0.272  F1  A1L59 13 
A1L59 F2  F2  F 0 1 N N N N N N 24.970 -59.063 -26.274 3.246  1.307  0.603  F2  A1L59 14 
A1L59 F3  F3  F 0 1 N N N N N N 24.324 -59.642 -24.354 2.938  2.103  -1.516 F3  A1L59 15 
A1L59 C9  C9  C 0 1 Y N N N N N 23.273 -57.134 -23.924 0.193  2.875  0.273  C9  A1L59 16 
A1L59 C10 C10 C 0 1 Y N N N N N 22.582 -55.943 -23.831 -1.180 2.631  0.375  C10 A1L59 17 
A1L59 C11 C11 C 0 1 Y N N N N N 22.815 -54.926 -24.723 -1.668 1.361  0.092  C11 A1L59 18 
A1L59 C12 C12 C 0 1 N N N N N N 22.041 -53.662 -24.742 -3.107 1.065  0.190  C12 A1L59 19 
A1L59 N4  N4  N 0 1 N N N N N N 21.939 -52.986 -23.589 -3.559 -0.176 -0.075 N4  A1L59 20 
A1L59 C13 C13 C 0 1 Y N N N N N 21.142 -51.904 -23.500 -4.914 -0.454 0.017  C13 A1L59 21 
A1L59 N5  N5  N 0 1 Y N N N N N 20.153 -51.587 -24.291 -5.859 0.389  0.350  N5  A1L59 22 
A1L59 N6  N6  N 0 1 Y N N N N N 19.623 -50.402 -23.778 -6.995 -0.215 0.331  N6  A1L59 23 
A1L59 C14 C14 C 0 1 Y N N N N N 20.322 -50.103 -22.744 -6.820 -1.459 -0.011 C14 A1L59 24 
A1L59 C15 C15 C 0 1 N N N N N N 20.220 -48.963 -21.817 -7.897 -2.503 -0.150 C15 A1L59 25 
A1L59 O1  O1  O 0 1 Y N N N N N 21.301 -51.020 -22.523 -5.503 -1.640 -0.223 O1  A1L59 26 
A1L59 O2  O2  O 0 1 N N N N N N 21.458 -53.300 -25.762 -3.887 1.941  0.511  O2  A1L59 27 
A1L59 O3  O3  O 0 1 N N N N N N 27.011 -55.917 -29.722 3.058  -2.883 0.446  O3  A1L59 28 
A1L59 O4  O4  O 0 1 N N N N N N 28.109 -55.420 -27.566 3.224  -0.737 1.618  O4  A1L59 29 
A1L59 H3  H1  H 0 1 N N N N N N 28.480 -57.872 -30.814 7.089  -2.181 0.891  H3  A1L59 30 
A1L59 H1  H2  H 0 1 N N N N N N 29.885 -56.852 -30.353 5.850  -1.789 2.107  H1  A1L59 31 
A1L59 H2  H3  H 0 1 N N N N N N 29.991 -58.641 -30.219 5.698  -3.267 1.127  H2  A1L59 32 
A1L59 H4  H4  H 0 1 N N N N N N 28.265 -58.633 -28.461 5.565  -0.407 0.068  H4  A1L59 33 
A1L59 H6  H5  H 0 1 N N N N N N 29.477 -57.499 -26.613 6.547  -2.016 -1.543 H6  A1L59 34 
A1L59 H7  H6  H 0 1 N N N N N N 30.594 -58.415 -27.681 5.156  -3.102 -1.306 H7  A1L59 35 
A1L59 H5  H7  H 0 1 N N N N N N 30.489 -56.627 -27.815 4.922  -1.506 -2.060 H5  A1L59 36 
A1L59 H8  H8  H 0 1 N N N N N N 25.672 -57.841 -28.193 3.198  0.294  -1.098 H8  A1L59 37 
A1L59 H9  H9  H 0 1 N N N N N N 26.683 -57.752 -26.711 2.897  -1.283 -1.867 H9  A1L59 38 
A1L59 H10 H10 H 0 1 N N N N N N 23.069 -57.914 -23.205 0.573  3.863  0.488  H10 A1L59 39 
A1L59 H11 H11 H 0 1 N N N N N N 21.850 -55.810 -23.048 -1.854 3.422  0.666  H11 A1L59 40 
A1L59 H12 H12 H 0 1 N N N N N N 22.458 -53.287 -22.789 -2.937 -0.875 -0.331 H12 A1L59 41 
A1L59 H13 H13 H 0 1 N N N N N N 19.390 -48.311 -22.127 -8.277 -2.500 -1.172 H13 A1L59 42 
A1L59 H14 H14 H 0 1 N N N N N N 20.033 -49.334 -20.799 -7.483 -3.485 0.080  H14 A1L59 43 
A1L59 H15 H15 H 0 1 N N N N N N 21.160 -48.393 -21.833 -8.711 -2.281 0.541  H15 A1L59 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 
A1L59 C1  C2  SING N N 1  
A1L59 C2  C3  SING N N 2  
A1L59 C2  S1  SING N N 3  
A1L59 S1  C4  SING N N 4  
A1L59 C4  C5  SING N N 5  
A1L59 C5  N1  DOUB Y N 6  
A1L59 N1  N2  SING Y N 7  
A1L59 N2  C6  DOUB Y N 8  
A1L59 C6  N3  SING Y N 9  
A1L59 N3  C7  SING Y N 10 
A1L59 C7  C8  SING N N 11 
A1L59 C8  F1  SING N N 12 
A1L59 C8  F2  SING N N 13 
A1L59 C8  F3  SING N N 14 
A1L59 C7  C9  DOUB Y N 15 
A1L59 C9  C10 SING Y N 16 
A1L59 C10 C11 DOUB Y N 17 
A1L59 C11 C12 SING N N 18 
A1L59 C12 N4  SING N N 19 
A1L59 N4  C13 SING N N 20 
A1L59 C13 N5  DOUB Y N 21 
A1L59 N5  N6  SING Y N 22 
A1L59 N6  C14 DOUB Y N 23 
A1L59 C14 C15 SING N N 24 
A1L59 C14 O1  SING Y N 25 
A1L59 C12 O2  DOUB N N 26 
A1L59 S1  O3  DOUB N N 27 
A1L59 S1  O4  DOUB N N 28 
A1L59 C5  N3  SING Y N 29 
A1L59 C6  C11 SING Y N 30 
A1L59 C13 O1  SING Y N 31 
A1L59 C1  H3  SING N N 32 
A1L59 C1  H1  SING N N 33 
A1L59 C1  H2  SING N N 34 
A1L59 C2  H4  SING N N 35 
A1L59 C3  H6  SING N N 36 
A1L59 C3  H7  SING N N 37 
A1L59 C3  H5  SING N N 38 
A1L59 C4  H8  SING N N 39 
A1L59 C4  H9  SING N N 40 
A1L59 C9  H10 SING N N 41 
A1L59 C10 H11 SING N N 42 
A1L59 N4  H12 SING N N 43 
A1L59 C15 H13 SING N N 44 
A1L59 C15 H14 SING N N 45 
A1L59 C15 H15 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 
A1L59 InChI            InChI                1.06  "InChI=1S/C15H15F3N6O4S/c1-7(2)29(26,27)6-11-21-22-12-9(4-5-10(24(11)12)15(16,17)18)13(25)19-14-23-20-8(3)28-14/h4-5,7H,6H2,1-3H3,(H,19,23,25)" 
A1L59 InChIKey         InChI                1.06  ODXFUPRPCAYZLK-UHFFFAOYSA-N                                                                                                                     
A1L59 SMILES_CANONICAL CACTVS               3.385 "CC(C)[S](=O)(=O)Cc1nnc2n1c(ccc2C(=O)Nc3oc(C)nn3)C(F)(F)F"                                                                                      
A1L59 SMILES           CACTVS               3.385 "CC(C)[S](=O)(=O)Cc1nnc2n1c(ccc2C(=O)Nc3oc(C)nn3)C(F)(F)F"                                                                                      
A1L59 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc(o1)NC(=O)c2ccc(n3c2nnc3CS(=O)(=O)C(C)C)C(F)(F)F"                                                                                        
A1L59 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nnc(o1)NC(=O)c2ccc(n3c2nnc3CS(=O)(=O)C(C)C)C(F)(F)F"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1L59 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(propan-2-ylsulfonylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-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 
A1L59 "Create component" 2024-11-22 PDBJ 
A1L59 "Initial release"  2025-06-25 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L59 
_pdbx_chem_comp_synonyms.name         "~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(propan-2-ylsulfonylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
