data_A1LW4
# 
_chem_comp.id                                    A1LW4 
_chem_comp.name                                  "2-fluoranyl-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-3-propylsulfinyl-4-(trifluoromethyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 F4 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                     2024-01-25 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        379.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LW4 
_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        8XU9 
_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 
A1LW4 C10 C1  C 0 1 Y N N N N N 4.061  -4.248 82.557 4.474  0.142  -0.157 C10 A1LW4 1  
A1LW4 N12 N1  N 0 1 Y N N N N N 5.673  -4.657 81.209 6.088  -1.210 0.075  N12 A1LW4 2  
A1LW4 C13 C2  C 0 1 Y N N N N N 5.981  -5.177 82.406 6.614  -0.075 -0.283 C13 A1LW4 3  
A1LW4 C15 C3  C 0 1 N N N N N N 7.251  -5.958 82.813 8.082  0.203  -0.486 C15 A1LW4 4  
A1LW4 C20 C4  C 0 1 N N N N N N -5.198 -2.902 82.029 -4.647 -2.525 -0.664 C20 A1LW4 5  
A1LW4 C21 C5  C 0 1 N N N N N N -6.277 -3.472 82.962 -5.035 -3.123 -2.018 C21 A1LW4 6  
A1LW4 C22 C6  C 0 1 N N N N N N -2.287 -0.591 86.053 -3.200 2.017  -0.028 C22 A1LW4 7  
A1LW4 C01 C7  C 0 1 Y N N N N N 0.971  -2.245 83.411 0.769  0.423  0.088  C01 A1LW4 8  
A1LW4 C02 C8  C 0 1 Y N N N N N 1.319  -1.166 84.424 0.557  1.758  -0.266 C02 A1LW4 9  
A1LW4 C03 C9  C 0 1 Y N N N N N 0.208  -0.599 85.325 -0.725 2.264  -0.301 C03 A1LW4 10 
A1LW4 C04 C10 C 0 1 Y N N N N N -1.180 -1.168 85.159 -1.803 1.454  0.013  C04 A1LW4 11 
A1LW4 C05 C11 C 0 1 Y N N N N N -1.483 -2.253 84.143 -1.604 0.132  0.365  C05 A1LW4 12 
A1LW4 C06 C12 C 0 1 Y N N N N N -0.396 -2.798 83.246 -0.324 -0.390 0.404  C06 A1LW4 13 
A1LW4 C07 C13 C 0 1 N N N N N N 2.056  -2.756 82.552 2.138  -0.127 0.122  C07 A1LW4 14 
A1LW4 O08 O1  O 0 1 N N N N N N 2.180  -2.358 81.454 2.319  -1.289 0.430  O08 A1LW4 15 
A1LW4 N09 N2  N 0 1 N N N N N N 2.899  -3.744 83.208 3.188  0.659  -0.189 N09 A1LW4 16 
A1LW4 N11 N3  N 0 1 Y N N N N N 4.464  -4.047 81.317 4.810  -1.087 0.150  N11 A1LW4 17 
A1LW4 O14 O2  O 0 1 Y N N N N N 4.995  -4.917 83.255 5.609  0.807  -0.442 O14 A1LW4 18 
A1LW4 F16 F1  F 0 1 N N N N N N -0.675 -3.793 82.319 -0.130 -1.683 0.747  F16 A1LW4 19 
A1LW4 S17 S1  S 0 1 N N R N N N -3.074 -3.018 83.823 -2.984 -0.889 0.763  S17 A1LW4 20 
A1LW4 O18 O3  O 0 1 N N N N N N -3.229 -4.437 84.215 -2.408 -1.899 1.580  O18 A1LW4 21 
A1LW4 C19 C14 C 0 1 N N N N N N -4.320 -2.015 82.910 -3.443 -1.598 -0.842 C19 A1LW4 22 
A1LW4 F23 F2  F 0 1 N N N N N N -2.682 -1.494 86.955 -3.964 1.300  -0.955 F23 A1LW4 23 
A1LW4 F24 F3  F 0 1 N N N N N N -3.319 -0.189 85.240 -3.784 1.910  1.239  F24 A1LW4 24 
A1LW4 F25 F4  F 0 1 N N N N N N -1.695 0.509  86.649 -3.150 3.363  -0.407 F25 A1LW4 25 
A1LW4 H1  H1  H 0 1 N N N N N N 7.922  -6.045 81.946 8.351  -0.004 -1.522 H1  A1LW4 26 
A1LW4 H2  H2  H 0 1 N N N N N N 7.767  -5.422 83.623 8.289  1.248  -0.258 H2  A1LW4 27 
A1LW4 H3  H3  H 0 1 N N N N N N 6.968  -6.963 83.160 8.667  -0.436 0.176  H3  A1LW4 28 
A1LW4 H4  H4  H 0 1 N N N N N N -5.659 -2.309 81.226 -5.487 -1.957 -0.264 H4  A1LW4 29 
A1LW4 H5  H5  H 0 1 N N N N N N -4.603 -3.715 81.589 -4.389 -3.327 0.027  H5  A1LW4 30 
A1LW4 H6  H6  H 0 1 N N N N N N -6.950 -4.126 82.388 -4.195 -3.691 -2.418 H6  A1LW4 31 
A1LW4 H7  H7  H 0 1 N N N N N N -5.798 -4.052 83.765 -5.892 -3.784 -1.891 H7  A1LW4 32 
A1LW4 H8  H8  H 0 1 N N N N N N -6.855 -2.646 83.402 -5.293 -2.321 -2.709 H8  A1LW4 33 
A1LW4 H9  H9  H 0 1 N N N N N N 2.332  -0.802 84.510 1.396  2.392  -0.511 H9  A1LW4 34 
A1LW4 H10 H10 H 0 1 N N N N N N 0.414  0.176  86.048 -0.888 3.296  -0.574 H10 A1LW4 35 
A1LW4 H11 H11 H 0 1 N N N N N N 2.661  -4.071 84.122 3.044  1.586  -0.435 H11 A1LW4 36 
A1LW4 H12 H12 H 0 1 N N N N N N -3.798 -1.283 82.276 -2.603 -2.166 -1.242 H12 A1LW4 37 
A1LW4 H13 H13 H 0 1 N N N N N N -4.956 -1.485 83.634 -3.701 -0.796 -1.533 H13 A1LW4 38 
# 
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 
A1LW4 N12 N11 SING Y N 1  
A1LW4 N12 C13 DOUB Y N 2  
A1LW4 N11 C10 DOUB Y N 3  
A1LW4 O08 C07 DOUB N N 4  
A1LW4 C20 C19 SING N N 5  
A1LW4 C20 C21 SING N N 6  
A1LW4 F16 C06 SING N N 7  
A1LW4 C13 C15 SING N N 8  
A1LW4 C13 O14 SING Y N 9  
A1LW4 C07 N09 SING N N 10 
A1LW4 C07 C01 SING N N 11 
A1LW4 C10 N09 SING N N 12 
A1LW4 C10 O14 SING Y N 13 
A1LW4 C19 S17 SING N N 14 
A1LW4 C06 C01 DOUB Y N 15 
A1LW4 C06 C05 SING Y N 16 
A1LW4 C01 C02 SING Y N 17 
A1LW4 S17 C05 SING N N 18 
A1LW4 S17 O18 DOUB N N 19 
A1LW4 C05 C04 DOUB Y N 20 
A1LW4 C02 C03 DOUB Y N 21 
A1LW4 C04 C03 SING Y N 22 
A1LW4 C04 C22 SING N N 23 
A1LW4 F24 C22 SING N N 24 
A1LW4 C22 F25 SING N N 25 
A1LW4 C22 F23 SING N N 26 
A1LW4 C15 H1  SING N N 27 
A1LW4 C15 H2  SING N N 28 
A1LW4 C15 H3  SING N N 29 
A1LW4 C20 H4  SING N N 30 
A1LW4 C20 H5  SING N N 31 
A1LW4 C21 H6  SING N N 32 
A1LW4 C21 H7  SING N N 33 
A1LW4 C21 H8  SING N N 34 
A1LW4 C02 H9  SING N N 35 
A1LW4 C03 H10 SING N N 36 
A1LW4 N09 H11 SING N N 37 
A1LW4 C19 H12 SING N N 38 
A1LW4 C19 H13 SING N N 39 
# 
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 
A1LW4 InChI            InChI                1.06  "InChI=1S/C14H13F4N3O3S/c1-3-6-25(23)11-9(14(16,17)18)5-4-8(10(11)15)12(22)19-13-21-20-7(2)24-13/h4-5H,3,6H2,1-2H3,(H,19,21,22)" 
A1LW4 InChIKey         InChI                1.06  PWQIRGHRDYHXJS-UHFFFAOYSA-N                                                                                                      
A1LW4 SMILES_CANONICAL CACTVS               3.385 "CCC[S@@](=O)c1c(F)c(ccc1C(F)(F)F)C(=O)Nc2oc(C)nn2"                                                                              
A1LW4 SMILES           CACTVS               3.385 "CCC[S](=O)c1c(F)c(ccc1C(F)(F)F)C(=O)Nc2oc(C)nn2"                                                                                
A1LW4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCS(=O)c1c(ccc(c1F)C(=O)Nc2nnc(o2)C)C(F)(F)F"                                                                                  
A1LW4 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCS(=O)c1c(ccc(c1F)C(=O)Nc2nnc(o2)C)C(F)(F)F"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1LW4 
_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        "2-fluoranyl-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-3-propylsulfinyl-4-(trifluoromethyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LW4 "Create component" 2024-01-25 PDBJ 
A1LW4 "Initial release"  2025-01-15 RCSB 
# 
