data_A1ASU
# 
_chem_comp.id                                    A1ASU 
_chem_comp.name                                  "5-(4-methoxyphenyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,3-triazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-20 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        348.422 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ASU 
_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        9BV6 
_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 
A1ASU C01 C1  C 0 1 N N N N N N -26.202 -23.295 -8.858  4.790  -4.419 0.000  C01 A1ASU 1  
A1ASU C03 C2  C 0 1 Y N N N N N -24.013 -23.057 -9.709  3.394  -2.525 -0.338 C03 A1ASU 2  
A1ASU C04 C3  C 0 1 Y N N N N N -23.179 -22.511 -10.681 4.392  -1.758 0.247  C04 A1ASU 3  
A1ASU C05 C4  C 0 1 Y N N N N N -21.839 -22.299 -10.386 4.226  -0.397 0.388  C05 A1ASU 4  
A1ASU C06 C5  C 0 1 Y N N N N N -21.332 -22.626 -9.133  3.052  0.211  -0.059 C06 A1ASU 5  
A1ASU C07 C6  C 0 1 Y N N N N N -22.175 -23.175 -8.168  2.051  -0.563 -0.647 C07 A1ASU 6  
A1ASU C08 C7  C 0 1 Y N N N N N -23.513 -23.393 -8.453  2.224  -1.924 -0.784 C08 A1ASU 7  
A1ASU C09 C8  C 0 1 Y N N N N N -19.916 -22.405 -8.840  2.870  1.671  0.091  C09 A1ASU 8  
A1ASU C10 C9  C 0 1 Y N N N N N -18.780 -22.928 -9.428  3.853  2.612  0.180  C10 A1ASU 9  
A1ASU C14 C10 C 0 1 Y N N N N N -20.188 -20.749 -6.910  0.394  1.793  0.107  C14 A1ASU 10 
A1ASU C15 C11 C 0 1 Y N N N N N -19.936 -20.866 -5.546  0.096  0.657  0.849  C15 A1ASU 11 
A1ASU C16 C12 C 0 1 Y N N N N N -20.658 -20.078 -4.666  -1.171 0.113  0.801  C16 A1ASU 12 
A1ASU C17 C13 C 0 1 Y N N N N N -21.600 -19.189 -5.154  -2.152 0.705  0.008  C17 A1ASU 13 
A1ASU C18 C14 C 0 1 Y N N N N N -21.841 -19.080 -6.510  -1.851 1.845  -0.735 C18 A1ASU 14 
A1ASU C19 C15 C 0 1 Y N N N N N -21.133 -19.856 -7.404  -0.583 2.384  -0.684 C19 A1ASU 15 
A1ASU C20 C16 C 0 1 Y N N N N N -22.364 -18.366 -4.222  -3.515 0.122  -0.046 C20 A1ASU 16 
A1ASU C21 C17 C 0 1 Y N N N N N -23.524 -17.716 -4.519  -4.507 0.642  -0.796 C21 A1ASU 17 
A1ASU C23 C18 C 0 1 Y N N N N N -22.733 -17.431 -2.230  -5.078 -1.370 0.506  C23 A1ASU 18 
A1ASU C24 C19 C 0 1 N N N N N N -22.543 -17.065 -0.822  -5.656 -2.577 1.199  C24 A1ASU 19 
A1ASU N11 N1  N 0 1 Y N N N N N -17.673 -22.376 -8.756  3.290  3.811  0.306  N11 A1ASU 20 
A1ASU N12 N2  N 0 1 Y N N N N N -18.070 -21.579 -7.833  2.008  3.703  0.303  N12 A1ASU 21 
A1ASU N13 N3  N 0 1 Y N N N N N -19.441 -21.550 -7.829  1.680  2.346  0.161  N13 A1ASU 22 
A1ASU N25 N4  N 0 1 Y N N N N N -21.895 -18.212 -2.903  -3.864 -0.960 0.636  N25 A1ASU 23 
A1ASU O02 O1  O 0 1 N N N N N N -25.336 -23.276 -9.970  3.563  -3.865 -0.481 O02 A1ASU 24 
A1ASU S22 S1  S 0 1 Y N N N N N -24.101 -16.869 -3.167  -5.941 -0.354 -0.564 S22 A1ASU 25 
A1ASU H1  H1  H 0 1 N N N N N N -27.232 -23.479 -9.198  4.796  -5.495 -0.175 H1  A1ASU 26 
A1ASU H2  H2  H 0 1 N N N N N N -25.895 -24.095 -8.168  5.627  -3.960 -0.527 H2  A1ASU 27 
A1ASU H3  H3  H 0 1 N N N N N N -26.154 -22.326 -8.340  4.883  -4.223 1.068  H3  A1ASU 28 
A1ASU H4  H4  H 0 1 N N N N N N -23.570 -22.255 -11.654 5.301  -2.230 0.593  H4  A1ASU 29 
A1ASU H5  H5  H 0 1 N N N N N N -21.186 -21.877 -11.135 5.003  0.198  0.844  H5  A1ASU 30 
A1ASU H6  H6  H 0 1 N N N N N N -21.784 -23.431 -7.195  1.141  -0.096 -0.994 H6  A1ASU 31 
A1ASU H7  H7  H 0 1 N N N N N N -24.165 -23.821 -7.706  1.449  -2.523 -1.239 H7  A1ASU 32 
A1ASU H8  H8  H 0 1 N N N N N N -18.748 -23.629 -10.249 4.915  2.416  0.153  H8  A1ASU 33 
A1ASU H9  H9  H 0 1 N N N N N N -19.192 -21.558 -5.181  0.857  0.199  1.464  H9  A1ASU 34 
A1ASU H10 H10 H 0 1 N N N N N N -20.487 -20.157 -3.603  -1.401 -0.771 1.378  H10 A1ASU 35 
A1ASU H11 H11 H 0 1 N N N N N N -22.585 -18.386 -6.871  -2.610 2.305  -1.350 H11 A1ASU 36 
A1ASU H12 H12 H 0 1 N N N N N N -21.309 -19.772 -8.466  -0.349 3.268  -1.260 H12 A1ASU 37 
A1ASU H13 H13 H 0 1 N N N N N N -24.010 -17.737 -5.483  -4.435 1.515  -1.428 H13 A1ASU 38 
A1ASU H14 H14 H 0 1 N N N N N N -23.369 -16.416 -0.497  -6.079 -2.278 2.158  H14 A1ASU 39 
A1ASU H15 H15 H 0 1 N N N N N N -22.528 -17.976 -0.205  -6.438 -3.013 0.577  H15 A1ASU 40 
A1ASU H16 H16 H 0 1 N N N N N N -21.589 -16.529 -0.708  -4.870 -3.313 1.362  H16 A1ASU 41 
# 
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 
A1ASU C04 C05 DOUB Y N 1  
A1ASU C04 C03 SING Y N 2  
A1ASU C05 C06 SING Y N 3  
A1ASU O02 C03 SING N N 4  
A1ASU O02 C01 SING N N 5  
A1ASU C03 C08 DOUB Y N 6  
A1ASU C10 C09 DOUB Y N 7  
A1ASU C10 N11 SING Y N 8  
A1ASU C06 C09 SING N N 9  
A1ASU C06 C07 DOUB Y N 10 
A1ASU C09 N13 SING Y N 11 
A1ASU N11 N12 DOUB Y N 12 
A1ASU C08 C07 SING Y N 13 
A1ASU N12 N13 SING Y N 14 
A1ASU N13 C14 SING N N 15 
A1ASU C19 C14 DOUB Y N 16 
A1ASU C19 C18 SING Y N 17 
A1ASU C14 C15 SING Y N 18 
A1ASU C18 C17 DOUB Y N 19 
A1ASU C15 C16 DOUB Y N 20 
A1ASU C17 C16 SING Y N 21 
A1ASU C17 C20 SING N N 22 
A1ASU C21 C20 DOUB Y N 23 
A1ASU C21 S22 SING Y N 24 
A1ASU C20 N25 SING Y N 25 
A1ASU S22 C23 SING Y N 26 
A1ASU N25 C23 DOUB Y N 27 
A1ASU C23 C24 SING N N 28 
A1ASU C01 H1  SING N N 29 
A1ASU C01 H2  SING N N 30 
A1ASU C01 H3  SING N N 31 
A1ASU C04 H4  SING N N 32 
A1ASU C05 H5  SING N N 33 
A1ASU C07 H6  SING N N 34 
A1ASU C08 H7  SING N N 35 
A1ASU C10 H8  SING N N 36 
A1ASU C15 H9  SING N N 37 
A1ASU C16 H10 SING N N 38 
A1ASU C18 H11 SING N N 39 
A1ASU C19 H12 SING N N 40 
A1ASU C21 H13 SING N N 41 
A1ASU C24 H14 SING N N 42 
A1ASU C24 H15 SING N N 43 
A1ASU C24 H16 SING N N 44 
# 
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 
A1ASU SMILES           ACDLabs              12.01 "Cc1nc(cs1)c1ccc(cc1)n1nncc1c1ccc(OC)cc1"                                                                         
A1ASU InChI            InChI                1.06  "InChI=1S/C19H16N4OS/c1-13-21-18(12-25-13)14-3-7-16(8-4-14)23-19(11-20-22-23)15-5-9-17(24-2)10-6-15/h3-12H,1-2H3" 
A1ASU InChIKey         InChI                1.06  RMUUJAGEOBVVMZ-UHFFFAOYSA-N                                                                                       
A1ASU SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)c2cnnn2c3ccc(cc3)c4csc(C)n4"                                                                         
A1ASU SMILES           CACTVS               3.385 "COc1ccc(cc1)c2cnnn2c3ccc(cc3)c4csc(C)n4"                                                                         
A1ASU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc(cs1)c2ccc(cc2)n3c(cnn3)c4ccc(cc4)OC"                                                                       
A1ASU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc(cs1)c2ccc(cc2)n3c(cnn3)c4ccc(cc4)OC"                                                                       
# 
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 
A1ASU "SYSTEMATIC NAME" ACDLabs              12.01 "5-(4-methoxyphenyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,3-triazole" 
A1ASU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[4-[5-(4-methoxyphenyl)-1,2,3-triazol-1-yl]phenyl]-2-methyl-1,3-thiazole"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ASU "Create component" 2024-05-20 RCSB 
A1ASU "Initial release"  2025-04-16 RCSB 
# 
