data_A1AAB
# 
_chem_comp.id                                    A1AAB 
_chem_comp.name                                  "N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 F3 N8 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-12 
_chem_comp.pdbx_modified_date                    2024-04-26 
_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                        478.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AAB 
_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        8V4X 
_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.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 
A1AAB N1  N1  N 0 1 N N N N N N -21.653 -10.301 -41.008 1.624  1.387  0.483  N1  A1AAB 1  
A1AAB N3  N2  N 0 1 Y N N N N N -23.876 -9.096  -38.381 3.470  -1.645 1.232  N3  A1AAB 2  
A1AAB C4  C1  C 0 1 Y N N N N N -23.890 -7.798  -38.684 4.677  -1.391 0.736  C4  A1AAB 3  
A1AAB C5  C2  C 0 1 Y N N N N N -24.199 -5.400  -38.885 6.979  -1.115 -0.120 C5  A1AAB 4  
A1AAB C6  C3  C 0 1 N N N N N N -24.602 -3.975  -38.711 8.423  -1.195 -0.544 C6  A1AAB 5  
A1AAB C7  C4  C 0 1 Y N N N N N -23.155 -9.902  -39.167 2.490  -0.772 1.161  C7  A1AAB 6  
A1AAB C8  C5  C 0 1 N N S N N N -21.693 -7.371  -41.673 4.149  2.115  -0.643 C8  A1AAB 7  
A1AAB C10 C6  C 0 1 N N N N N N -22.351 -7.501  -43.028 4.264  3.203  0.426  C10 A1AAB 8  
A1AAB C13 C7  C 0 1 Y N N N N N -21.023 -15.867 -43.992 -4.592 0.602  0.380  C13 A1AAB 9  
A1AAB C15 C8  C 0 1 Y N N N N N -20.661 -19.123 -45.124 -7.662 -0.938 -0.079 C15 A1AAB 10 
A1AAB C17 C9  C 0 1 Y N N N N N -22.206 -14.263 -42.679 -2.296 0.201  -0.152 C17 A1AAB 11 
A1AAB F2  F1  F 0 1 N N N N N N -24.400 -15.471 -44.295 -2.849 -2.115 -1.374 F2  A1AAB 12 
A1AAB C18 C10 C 0 1 N N N N N N -23.601 -16.103 -43.443 -3.999 -1.495 -0.873 C18 A1AAB 13 
A1AAB F   F2  F 0 1 N N N N N N -23.578 -17.359 -43.886 -4.882 -1.231 -1.926 F   A1AAB 14 
A1AAB F1  F3  F 0 1 N N N N N N -24.206 -16.131 -42.254 -4.617 -2.339 0.054  F1  A1AAB 15 
A1AAB C16 C11 C 0 1 Y N N N N N -22.241 -15.469 -43.366 -3.619 -0.201 -0.200 C16 A1AAB 16 
A1AAB N5  N3  N 0 1 Y N N N N N -20.987 -17.094 -44.739 -5.934 0.204  0.336  N5  A1AAB 17 
A1AAB N7  N4  N 0 1 Y N N N N N -20.394 -18.179 -44.229 -6.358 -0.874 -0.222 N7  A1AAB 18 
A1AAB C14 C12 C 0 1 Y N N N N N -21.411 -18.568 -46.159 -8.028 0.215  0.622  C14 A1AAB 19 
A1AAB N6  N5  N 0 1 Y N N N N N -21.606 -17.279 -45.910 -6.911 0.872  0.840  N6  A1AAB 20 
A1AAB N4  N6  N 0 1 Y N N N N N -19.885 -15.157 -43.970 -4.266 1.737  0.978  N4  A1AAB 21 
A1AAB C12 C13 C 0 1 Y N N N N N -19.930 -13.987 -43.321 -3.016 2.148  1.048  C12 A1AAB 22 
A1AAB C11 C14 C 0 1 Y N N N N N -21.052 -13.488 -42.667 -1.990 1.398  0.492  C11 A1AAB 23 
A1AAB N   N7  N 0 1 N N N N N N -21.010 -12.208 -42.068 -0.664 1.842  0.570  N   A1AAB 24 
A1AAB C   C15 C 0 1 N N N N N N -22.050 -11.509 -41.517 0.348  0.953  0.525  C   A1AAB 25 
A1AAB O   O1  O 0 1 N N N N N N -23.203 -11.920 -41.479 0.110  -0.239 0.520  O   A1AAB 26 
A1AAB C1  C16 C 0 1 Y N N N N N -22.442 -9.406  -40.252 2.679  0.466  0.554  C1  A1AAB 27 
A1AAB S   S1  S 0 1 Y N N N N N -24.759 -6.608  -37.756 6.147  -2.362 0.695  S   A1AAB 28 
A1AAB N2  N8  N 0 1 Y N N N N N -23.441 -5.829  -39.842 6.224  -0.102 -0.326 N2  A1AAB 29 
A1AAB C3  C17 C 0 1 Y N N N N N -23.250 -7.199  -39.732 4.953  -0.169 0.109  C3  A1AAB 30 
A1AAB C2  C18 C 0 1 Y N N N N N -22.480 -8.043  -40.544 3.915  0.782  0.020  C2  A1AAB 31 
A1AAB O1  O2  O 0 1 N N N N N N -20.396 -7.935  -41.806 3.054  2.414  -1.511 O1  A1AAB 32 
A1AAB C9  C19 C 0 1 N N N N N N -19.384 -7.116  -41.237 3.224  1.938  -2.847 C9  A1AAB 33 
A1AAB H1  H1  H 0 1 N N N N N N -20.709 -10.025 -41.190 1.812  2.335  0.401  H1  A1AAB 34 
A1AAB H3  H2  H 0 1 N N N N N N -25.247 -3.881  -37.825 8.834  -2.161 -0.250 H3  A1AAB 35 
A1AAB H4  H3  H 0 1 N N N N N N -23.704 -3.354  -38.579 8.490  -1.086 -1.626 H4  A1AAB 36 
A1AAB H2  H4  H 0 1 N N N N N N -25.153 -3.638  -39.602 8.988  -0.398 -0.062 H2  A1AAB 37 
A1AAB H5  H5  H 0 1 N N N N N N -23.126 -10.960 -38.954 1.525  -1.020 1.577  H5  A1AAB 38 
A1AAB H6  H6  H 0 1 N N N N N N -21.604 -6.301  -41.435 5.071  2.075  -1.223 H6  A1AAB 39 
A1AAB H12 H7  H 0 1 N N N N N N -21.733 -6.997  -43.786 5.100  2.975  1.088  H12 A1AAB 40 
A1AAB H10 H8  H 0 1 N N N N N N -22.452 -8.566  -43.286 4.433  4.167  -0.054 H10 A1AAB 41 
A1AAB H11 H9  H 0 1 N N N N N N -23.347 -7.035  -42.998 3.342  3.243  1.005  H11 A1AAB 42 
A1AAB H15 H10 H 0 1 N N N N N N -20.347 -20.154 -45.060 -8.318 -1.719 -0.435 H15 A1AAB 43 
A1AAB H16 H11 H 0 1 N N N N N N -23.084 -13.924 -42.149 -1.518 -0.404 -0.594 H16 A1AAB 44 
A1AAB H14 H12 H 0 1 N N N N N N -21.775 -19.101 -47.025 -9.023 0.506  0.922  H14 A1AAB 45 
A1AAB H13 H13 H 0 1 N N N N N N -19.032 -13.388 -43.304 -2.788 3.080  1.545  H13 A1AAB 46 
A1AAB H   H14 H 0 1 N N N N N N -20.116 -11.761 -42.044 -0.474 2.789  0.658  H   A1AAB 47 
A1AAB H8  H15 H 0 1 N N N N N N -18.404 -7.599  -41.368 4.114  2.392  -3.284 H8  A1AAB 48 
A1AAB H7  H16 H 0 1 N N N N N N -19.380 -6.137  -41.738 3.339  0.854  -2.835 H7  A1AAB 49 
A1AAB H9  H17 H 0 1 N N N N N N -19.584 -6.978  -40.164 2.351  2.204  -3.442 H9  A1AAB 50 
# 
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 
A1AAB C   N   SING N N 1  
A1AAB O   C   DOUB N N 2  
A1AAB N1  C   SING N N 3  
A1AAB C1  N1  SING N N 4  
A1AAB C1  C2  DOUB Y N 5  
A1AAB C2  C3  SING Y N 6  
A1AAB C3  C4  DOUB Y N 7  
A1AAB S   C4  SING Y N 8  
A1AAB C5  S   SING Y N 9  
A1AAB N2  C5  DOUB Y N 10 
A1AAB C3  N2  SING Y N 11 
A1AAB C6  C5  SING N N 12 
A1AAB C4  N3  SING Y N 13 
A1AAB N3  C7  DOUB Y N 14 
A1AAB C7  C1  SING Y N 15 
A1AAB C8  C2  SING N N 16 
A1AAB O1  C8  SING N N 17 
A1AAB C9  O1  SING N N 18 
A1AAB C10 C8  SING N N 19 
A1AAB N   C11 SING N N 20 
A1AAB C11 C12 DOUB Y N 21 
A1AAB C12 N4  SING Y N 22 
A1AAB N4  C13 DOUB Y N 23 
A1AAB N5  C13 SING N N 24 
A1AAB N5  N6  SING Y N 25 
A1AAB N6  C14 DOUB Y N 26 
A1AAB C14 C15 SING Y N 27 
A1AAB C15 N7  DOUB Y N 28 
A1AAB N7  N5  SING Y N 29 
A1AAB C13 C16 SING Y N 30 
A1AAB C17 C16 DOUB Y N 31 
A1AAB C11 C17 SING Y N 32 
A1AAB C16 C18 SING N N 33 
A1AAB F   C18 SING N N 34 
A1AAB F1  C18 SING N N 35 
A1AAB C18 F2  SING N N 36 
A1AAB N1  H1  SING N N 37 
A1AAB C6  H3  SING N N 38 
A1AAB C6  H4  SING N N 39 
A1AAB C6  H2  SING N N 40 
A1AAB C7  H5  SING N N 41 
A1AAB C8  H6  SING N N 42 
A1AAB C10 H12 SING N N 43 
A1AAB C10 H10 SING N N 44 
A1AAB C10 H11 SING N N 45 
A1AAB C15 H15 SING N N 46 
A1AAB C17 H16 SING N N 47 
A1AAB C14 H14 SING N N 48 
A1AAB C12 H13 SING N N 49 
A1AAB N   H   SING N N 50 
A1AAB C9  H8  SING N N 51 
A1AAB C9  H7  SING N N 52 
A1AAB C9  H9  SING N N 53 
# 
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 
A1AAB SMILES           ACDLabs              12.01 "FC(F)(F)c1cc(cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC"                                                                                                  
A1AAB InChI            InChI                1.06  "InChI=1S/C19H17F3N8O2S/c1-9(32-3)14-13(8-24-17-15(14)27-10(2)33-17)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-9H,1-3H3,(H2,28,29,31)" 
A1AAB InChIKey         InChI                1.06  UVUPDKHEDALPJC-UHFFFAOYSA-N                                                                                                                               
A1AAB SMILES_CANONICAL CACTVS               3.385 "CO[C@@H](C)c1c(NC(=O)Nc2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc14"                                                                                         
A1AAB SMILES           CACTVS               3.385 "CO[CH](C)c1c(NC(=O)Nc2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc14"                                                                                           
A1AAB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4nccn4)C(F)(F)F)[C@H](C)OC"                                                                                          
A1AAB SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4nccn4)C(F)(F)F)C(C)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 
A1AAB "SYSTEMATIC NAME" ACDLabs              12.01 "N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea" 
A1AAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[7-[(1~{S})-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AAB "Create component" 2023-12-12 RCSB 
A1AAB "Initial release"  2024-05-01 RCSB 
# 
