data_A1B73
# 
_chem_comp.id                                    A1B73 
_chem_comp.name                                  "(3S)-1-({[(3S)-piperidin-3-yl]oxy}acetyl)-N-({4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}methyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H29 F3 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-08 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        510.572 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B73 
_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        9O3F 
_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 
A1B73 C11 C1  C 0 1 Y N N N N N 118.654 137.198 160.091 -3.936 -1.263 1.002  C11 A1B73 1  
A1B73 C12 C2  C 0 1 Y N N N N N 119.018 136.842 158.800 -3.944 -1.719 2.271  C12 A1B73 2  
A1B73 C02 C3  C 0 1 N N N N N N 120.960 134.930 164.798 -7.181 3.155  -0.762 C02 A1B73 3  
A1B73 C05 C4  C 0 1 Y N N N N N 120.347 135.519 163.524 -6.332 1.999  -0.301 C05 A1B73 4  
A1B73 C06 C5  C 0 1 Y N N N N N 119.702 136.743 163.581 -5.492 1.361  -1.195 C06 A1B73 5  
A1B73 C07 C6  C 0 1 Y N N N N N 119.145 137.292 162.437 -4.712 0.301  -0.778 C07 A1B73 6  
A1B73 C08 C7  C 0 1 Y N N N N N 119.225 136.621 161.224 -4.771 -0.125 0.547  C08 A1B73 7  
A1B73 C09 C8  C 0 1 Y N N N N N 119.874 135.391 161.172 -5.619 0.522  1.445  C09 A1B73 8  
A1B73 C10 C9  C 0 1 Y N N N N N 120.429 134.846 162.317 -6.390 1.584  1.018  C10 A1B73 9  
A1B73 C14 C10 C 0 1 Y N N N N N 117.239 138.631 159.076 -2.439 -2.889 0.711  C14 A1B73 10 
A1B73 C15 C11 C 0 1 N N N N N N 116.177 139.717 158.931 -1.456 -3.747 -0.044 C15 A1B73 11 
A1B73 C17 C12 C 0 1 N N N N N N 117.644 141.420 157.829 0.925  -3.746 -0.566 C17 A1B73 12 
A1B73 C19 C13 C 0 1 N N S N N N 118.037 142.257 156.561 2.297  -3.130 -0.480 C19 A1B73 13 
A1B73 C20 C14 C 0 1 N N N N N N 118.596 143.577 156.933 3.296  -4.000 -1.247 C20 A1B73 14 
A1B73 C21 C15 C 0 1 N N N N N N 119.278 144.260 155.813 4.696  -3.393 -1.133 C21 A1B73 15 
A1B73 C22 C16 C 0 1 N N N N N N 120.305 143.345 155.134 4.695  -1.994 -1.758 C22 A1B73 16 
A1B73 C24 C17 C 0 1 N N N N N N 119.026 141.383 155.771 2.268  -1.728 -1.098 C24 A1B73 17 
A1B73 C25 C18 C 0 1 N N N N N N 119.551 141.657 153.229 3.917  0.005  -0.578 C25 A1B73 18 
A1B73 C27 C19 C 0 1 N N N N N N 120.190 142.446 152.087 5.326  0.538  -0.613 C27 A1B73 19 
A1B73 C29 C20 C 0 1 N N S N N N 121.402 140.773 150.872 6.666  2.414  0.047  C29 A1B73 20 
A1B73 C30 C21 C 0 1 N N N N N N 121.021 139.564 150.111 6.528  3.938  0.026  C30 A1B73 21 
A1B73 C31 C22 C 0 1 N N N N N N 122.158 138.658 149.796 7.920  4.570  0.110  C31 A1B73 22 
A1B73 C32 C23 C 0 1 N N N N N N 123.533 139.303 149.992 8.620  4.084  1.381  C32 A1B73 23 
A1B73 C34 C24 C 0 1 N N N N N N 122.562 141.559 150.233 7.403  1.989  1.319  C34 A1B73 24 
A1B73 F01 F1  F 0 1 N N N N N N 121.410 133.659 164.581 -6.529 3.827  -1.802 F01 A1B73 25 
A1B73 F03 F2  F 0 1 N N N N N N 121.998 135.718 165.195 -8.414 2.676  -1.217 F03 A1B73 26 
A1B73 F04 F3  F 0 1 N N N N N N 120.022 134.895 165.783 -7.389 4.037  0.305  F04 A1B73 27 
A1B73 N16 N1  N 0 1 N N N N N N 116.519 140.504 157.764 -0.121 -3.148 0.039  N16 A1B73 28 
A1B73 N23 N2  N 0 1 N N N N N N 119.632 142.110 154.613 3.637  -1.195 -1.124 N23 A1B73 29 
A1B73 N33 N3  N 0 1 N N N N N N 123.533 140.705 149.516 8.728  2.620  1.352  N33 A1B73 30 
A1B73 N35 N4  N 0 1 Y N N N N N 117.729 138.136 160.196 -3.111 -1.918 0.197  N35 A1B73 31 
A1B73 O18 O1  O 0 1 N N N N N N 118.263 141.512 158.834 0.761  -4.779 -1.179 O18 A1B73 32 
A1B73 O26 O2  O 0 1 N N N N N N 118.976 140.654 152.976 3.035  0.655  -0.058 O26 A1B73 33 
A1B73 O28 O3  O 0 1 N N N N N N 120.247 141.627 150.952 5.368  1.816  0.025  O28 A1B73 34 
A1B73 S13 S1  S 0 1 Y N N N N N 118.042 137.828 157.779 -2.809 -3.063 2.370  S13 A1B73 35 
A1B73 H1  H1  H 0 1 N N N N N N 119.752 136.108 158.501 -4.541 -1.329 3.082  H1  A1B73 36 
A1B73 H2  H2  H 0 1 N N N N N N 119.633 137.272 164.520 -5.447 1.692  -2.222 H2  A1B73 37 
A1B73 H3  H3  H 0 1 N N N N N N 118.645 138.248 162.489 -4.057 -0.197 -1.478 H3  A1B73 38 
A1B73 H4  H4  H 0 1 N N N N N N 119.945 134.860 160.234 -5.669 0.196  2.473  H4  A1B73 39 
A1B73 H5  H5  H 0 1 N N N N N N 120.929 133.890 162.268 -7.048 2.087  1.712  H5  A1B73 40 
A1B73 H6  H6  H 0 1 N N N N N N 116.168 140.356 159.826 -1.434 -4.745 0.393  H6  A1B73 41 
A1B73 H7  H7  H 0 1 N N N N N N 115.186 139.258 158.798 -1.759 -3.814 -1.089 H7  A1B73 42 
A1B73 H8  H8  H 0 1 N N N N N N 117.133 142.403 155.951 2.601  -3.061 0.564  H8  A1B73 43 
A1B73 H9  H9  H 0 1 N N N N N N 119.321 143.432 157.747 3.301  -5.005 -0.825 H9  A1B73 44 
A1B73 H10 H10 H 0 1 N N N N N N 117.774 144.218 157.284 3.006  -4.048 -2.296 H10 A1B73 45 
A1B73 H11 H11 H 0 1 N N N N N N 119.794 145.151 156.200 4.978  -3.322 -0.082 H11 A1B73 46 
A1B73 H12 H12 H 0 1 N N N N N N 118.526 144.565 155.070 5.411  -4.026 -1.658 H12 A1B73 47 
A1B73 H13 H13 H 0 1 N N N N N N 121.076 143.058 155.865 5.661  -1.518 -1.592 H13 A1B73 48 
A1B73 H14 H14 H 0 1 N N N N N N 120.775 143.883 154.298 4.505  -2.072 -2.828 H14 A1B73 49 
A1B73 H15 H15 H 0 1 N N N N N N 118.492 140.499 155.392 1.878  -1.785 -2.114 H15 A1B73 50 
A1B73 H16 H16 H 0 1 N N N N N N 119.832 141.062 156.447 1.632  -1.077 -0.498 H16 A1B73 51 
A1B73 H17 H17 H 0 1 N N N N N N 121.207 142.753 152.373 5.989  -0.151 -0.089 H17 A1B73 52 
A1B73 H18 H18 H 0 1 N N N N N N 119.585 143.338 151.870 5.652  0.638  -1.648 H18 A1B73 53 
A1B73 H19 H19 H 0 1 N N N N N N 121.708 140.475 151.886 7.231  2.088  -0.827 H19 A1B73 54 
A1B73 H20 H20 H 0 1 N N N N N N 120.562 139.883 149.164 6.042  4.248  -0.899 H20 A1B73 55 
A1B73 H21 H21 H 0 1 N N N N N N 120.285 139.001 150.704 5.928  4.261  0.877  H21 A1B73 56 
A1B73 H22 H22 H 0 1 N N N N N N 122.069 138.342 148.746 8.505  4.278  -0.762 H22 A1B73 57 
A1B73 H23 H23 H 0 1 N N N N N N 122.091 137.777 150.451 7.826  5.656  0.139  H23 A1B73 58 
A1B73 H24 H24 H 0 1 N N N N N N 124.283 138.731 149.426 9.617  4.521  1.436  H24 A1B73 59 
A1B73 H25 H25 H 0 1 N N N N N N 123.789 139.286 151.062 8.041  4.388  2.253  H25 A1B73 60 
A1B73 H26 H26 H 0 1 N N N N N N 123.096 142.099 151.029 6.830  2.303  2.192  H26 A1B73 61 
A1B73 H27 H27 H 0 1 N N N N N N 122.140 142.281 149.518 7.515  0.905  1.329  H27 A1B73 62 
A1B73 H28 H28 H 0 1 N N N N N N 115.986 140.417 156.922 0.010  -2.322 0.530  H28 A1B73 63 
A1B73 H29 H29 H 0 1 N N N N N N 124.449 141.086 149.646 9.293  2.315  0.574  H29 A1B73 64 
# 
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 
A1B73 N33 C32 SING N N 1  
A1B73 N33 C34 SING N N 2  
A1B73 C31 C32 SING N N 3  
A1B73 C31 C30 SING N N 4  
A1B73 C30 C29 SING N N 5  
A1B73 C34 C29 SING N N 6  
A1B73 C29 O28 SING N N 7  
A1B73 O28 C27 SING N N 8  
A1B73 C27 C25 SING N N 9  
A1B73 O26 C25 DOUB N N 10 
A1B73 C25 N23 SING N N 11 
A1B73 N23 C22 SING N N 12 
A1B73 N23 C24 SING N N 13 
A1B73 C22 C21 SING N N 14 
A1B73 C24 C19 SING N N 15 
A1B73 C21 C20 SING N N 16 
A1B73 C19 C20 SING N N 17 
A1B73 C19 C17 SING N N 18 
A1B73 N16 C17 SING N N 19 
A1B73 N16 C15 SING N N 20 
A1B73 S13 C12 SING Y N 21 
A1B73 S13 C14 SING Y N 22 
A1B73 C17 O18 DOUB N N 23 
A1B73 C12 C11 DOUB Y N 24 
A1B73 C15 C14 SING N N 25 
A1B73 C14 N35 DOUB Y N 26 
A1B73 C11 N35 SING Y N 27 
A1B73 C11 C08 SING N N 28 
A1B73 C09 C08 DOUB Y N 29 
A1B73 C09 C10 SING Y N 30 
A1B73 C08 C07 SING Y N 31 
A1B73 C10 C05 DOUB Y N 32 
A1B73 C07 C06 DOUB Y N 33 
A1B73 C05 C06 SING Y N 34 
A1B73 C05 C02 SING N N 35 
A1B73 F01 C02 SING N N 36 
A1B73 C02 F03 SING N N 37 
A1B73 C02 F04 SING N N 38 
A1B73 C12 H1  SING N N 39 
A1B73 C06 H2  SING N N 40 
A1B73 C07 H3  SING N N 41 
A1B73 C09 H4  SING N N 42 
A1B73 C10 H5  SING N N 43 
A1B73 C15 H6  SING N N 44 
A1B73 C15 H7  SING N N 45 
A1B73 C19 H8  SING N N 46 
A1B73 C20 H9  SING N N 47 
A1B73 C20 H10 SING N N 48 
A1B73 C21 H11 SING N N 49 
A1B73 C21 H12 SING N N 50 
A1B73 C22 H13 SING N N 51 
A1B73 C22 H14 SING N N 52 
A1B73 C24 H15 SING N N 53 
A1B73 C24 H16 SING N N 54 
A1B73 C27 H17 SING N N 55 
A1B73 C27 H18 SING N N 56 
A1B73 C29 H19 SING N N 57 
A1B73 C30 H20 SING N N 58 
A1B73 C30 H21 SING N N 59 
A1B73 C31 H22 SING N N 60 
A1B73 C31 H23 SING N N 61 
A1B73 C32 H24 SING N N 62 
A1B73 C32 H25 SING N N 63 
A1B73 C34 H26 SING N N 64 
A1B73 C34 H27 SING N N 65 
A1B73 N16 H28 SING N N 66 
A1B73 N33 H29 SING N N 67 
# 
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 
A1B73 SMILES           ACDLabs              14.52   "O=C(NCc1nc(cs1)c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C(=O)COC1CCCNC1"                                                                                                                               
A1B73 InChI            InChI                1.06    "InChI=1S/C24H29F3N4O3S/c25-24(26,27)18-7-5-16(6-8-18)20-15-35-21(30-20)12-29-23(33)17-3-2-10-31(13-17)22(32)14-34-19-4-1-9-28-11-19/h5-8,15,17,19,28H,1-4,9-14H2,(H,29,33)/t17-,19-/m0/s1" 
A1B73 InChIKey         InChI                1.06    OVPLOMYZPJLWSF-HKUYNNGSSA-N                                                                                                                                                                 
A1B73 SMILES_CANONICAL CACTVS               3.385   "FC(F)(F)c1ccc(cc1)c2csc(CNC(=O)[C@H]3CCCN(C3)C(=O)CO[C@H]4CCCNC4)n2"                                                                                                                       
A1B73 SMILES           CACTVS               3.385   "FC(F)(F)c1ccc(cc1)c2csc(CNC(=O)[CH]3CCCN(C3)C(=O)CO[CH]4CCCNC4)n2"                                                                                                                         
A1B73 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2csc(n2)CNC(=O)[C@H]3CCCN(C3)C(=O)CO[C@H]4CCCNC4)C(F)(F)F"                                                                                                                       
A1B73 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2csc(n2)CNC(=O)C3CCCN(C3)C(=O)COC4CCCNC4)C(F)(F)F"                                                                                                                               
# 
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 
A1B73 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-({[(3S)-piperidin-3-yl]oxy}acetyl)-N-({4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}methyl)piperidine-3-carboxamide"            
A1B73 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[(3~{S})-piperidin-3-yl]oxyethanoyl]-~{N}-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-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 
A1B73 "Create component" 2025-04-08 RCSB 
A1B73 "Initial release"  2025-11-12 RCSB 
# 
