data_A1AE6
# 
_chem_comp.id                                    A1AE6 
_chem_comp.name                                  "(3S)-1-[(2-fluoroethoxy)acetyl]-N-{[(4P)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 F 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                     2024-02-21 
_chem_comp.pdbx_modified_date                    2024-07-26 
_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                        420.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AE6 
_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        8W2F 
_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 
A1AE6 C01 C1  C 0 1 N N N N N N 177.644 163.911 164.441 -7.064 4.084  -1.679 C01 A1AE6 1  
A1AE6 C02 C2  C 0 1 Y N N N N N 178.310 163.314 163.202 -6.283 2.938  -1.090 C02 A1AE6 2  
A1AE6 C03 C3  C 0 1 Y N N N N N 179.131 162.211 163.342 -5.431 2.207  -1.899 C03 A1AE6 3  
A1AE6 C04 C4  C 0 1 Y N N N N N 179.725 161.688 162.208 -4.716 1.156  -1.354 C04 A1AE6 4  
A1AE6 C05 C5  C 0 1 Y N N N N N 179.472 162.292 160.986 -4.884 0.873  0.005  C05 A1AE6 5  
A1AE6 C06 C6  C 0 1 Y N N N N N 178.639 163.396 160.926 -5.761 1.656  0.752  C06 A1AE6 6  
A1AE6 C08 C7  C 0 1 Y N N N N N 180.054 161.776 159.838 -4.142 -0.243 0.640  C08 A1AE6 7  
A1AE6 C09 C8  C 0 1 Y N N N N N 179.748 162.237 158.569 -4.271 -0.562 1.944  C09 A1AE6 8  
A1AE6 C11 C9  C 0 1 Y N N N N N 181.441 160.355 158.784 -2.714 -1.956 0.639  C11 A1AE6 9  
A1AE6 C12 C10 C 0 1 N N N N N N 182.468 159.241 158.624 -1.725 -2.933 0.056  C12 A1AE6 10 
A1AE6 C14 C11 C 0 1 N N N N N N 180.853 157.704 157.519 0.682  -3.093 -0.281 C14 A1AE6 11 
A1AE6 C16 C12 C 0 1 N N S N N N 180.418 156.866 156.277 2.076  -2.532 -0.158 C16 A1AE6 12 
A1AE6 C17 C13 C 0 1 N N N N N N 179.698 155.660 156.725 3.080  -3.524 -0.749 C17 A1AE6 13 
A1AE6 C18 C14 C 0 1 N N N N N N 178.989 154.990 155.616 4.498  -2.970 -0.595 C18 A1AE6 14 
A1AE6 C19 C15 C 0 1 N N N N N N 178.080 155.954 154.845 4.612  -1.650 -1.364 C19 A1AE6 15 
A1AE6 C21 C16 C 0 1 N N N N N N 179.564 157.816 155.422 2.162  -1.207 -0.922 C21 A1AE6 16 
A1AE6 C22 C17 C 0 1 N N N N N N 178.898 157.584 152.934 3.858  0.499  -0.468 C22 A1AE6 17 
A1AE6 C24 C18 C 0 1 N N N N N N 178.148 156.874 151.814 5.292  0.963  -0.452 C24 A1AE6 18 
A1AE6 C26 C19 C 0 1 N N N N N N 177.986 158.019 149.756 6.676  2.840  0.102  C26 A1AE6 19 
A1AE6 C27 C20 C 0 1 N N N N N N 177.547 159.396 149.263 6.623  4.268  0.648  C27 A1AE6 20 
A1AE6 F28 F1  F 0 1 N N N N N N 177.351 160.220 150.332 6.177  4.244  1.974  F28 A1AE6 21 
A1AE6 N07 N1  N 0 1 Y N N N N N 178.088 163.870 162.027 -6.417 2.651  0.190  N07 A1AE6 22 
A1AE6 N13 N2  N 0 1 N N N N N N 182.088 158.454 157.476 -0.371 -2.388 0.176  N13 A1AE6 23 
A1AE6 N20 N3  N 0 1 N N N N N N 178.842 157.129 154.313 3.555  -0.740 -0.902 N20 A1AE6 24 
A1AE6 N29 N4  N 0 1 Y N N N N N 180.931 160.794 159.914 -3.297 -1.019 -0.025 N29 A1AE6 25 
A1AE6 O15 O1  O 0 1 N N N N N N 180.173 157.736 158.484 0.509  -4.180 -0.791 O15 A1AE6 26 
A1AE6 O23 O2  O 0 1 N N N N N N 179.545 158.536 152.674 2.976  1.241  -0.088 O23 A1AE6 27 
A1AE6 O25 O3  O 0 1 N N N N N N 177.511 157.868 151.063 5.354  2.301  0.046  O25 A1AE6 28 
A1AE6 S10 S1  S 0 1 Y N N N N N 180.719 161.278 157.520 -3.225 -1.941 2.270  S10 A1AE6 29 
A1AE6 H1  H1  H 0 1 N N N N N N 177.034 164.778 164.148 -8.022 3.718  -2.051 H1  A1AE6 30 
A1AE6 H2  H2  H 0 1 N N N N N N 177.001 163.153 164.912 -7.237 4.838  -0.912 H2  A1AE6 31 
A1AE6 H3  H3  H 0 1 N N N N N N 178.417 164.231 165.155 -6.500 4.523  -2.502 H3  A1AE6 32 
A1AE6 H4  H4  H 0 1 N N N N N N 179.304 161.769 164.312 -5.327 2.454  -2.945 H4  A1AE6 33 
A1AE6 H5  H5  H 0 1 N N N N N N 180.373 160.826 162.273 -4.044 0.568  -1.963 H5  A1AE6 34 
A1AE6 H6  H6  H 0 1 N N N N N N 178.440 163.870 159.976 -5.901 1.449  1.803  H6  A1AE6 35 
A1AE6 H7  H7  H 0 1 N N N N N N 179.056 163.021 158.298 -4.904 -0.061 2.661  H7  A1AE6 36 
A1AE6 H8  H8  H 0 1 N N N N N N 182.478 158.609 159.524 -1.786 -3.877 0.598  H8  A1AE6 37 
A1AE6 H9  H9  H 0 1 N N N N N N 183.468 159.673 158.468 -1.958 -3.102 -0.995 H9  A1AE6 38 
A1AE6 H10 H10 H 0 1 N N N N N N 181.316 156.579 155.710 2.308  -2.362 0.893  H10 A1AE6 39 
A1AE6 H11 H11 H 0 1 N N N N N N 178.964 155.950 157.491 3.003  -4.476 -0.223 H11 A1AE6 40 
A1AE6 H12 H12 H 0 1 N N N N N N 180.423 154.956 157.159 2.862  -3.675 -1.806 H12 A1AE6 41 
A1AE6 H13 H13 H 0 1 N N N N N N 178.374 154.176 156.029 4.708  -2.796 0.460  H13 A1AE6 42 
A1AE6 H14 H14 H 0 1 N N N N N N 179.732 154.572 154.921 5.214  -3.688 -0.995 H14 A1AE6 43 
A1AE6 H15 H15 H 0 1 N N N N N N 177.291 156.317 155.520 5.588  -1.202 -1.178 H15 A1AE6 44 
A1AE6 H16 H16 H 0 1 N N N N N N 177.622 155.415 154.002 4.495  -1.838 -2.432 H16 A1AE6 45 
A1AE6 H17 H17 H 0 1 N N N N N N 180.224 158.581 154.987 1.843  -1.359 -1.953 H17 A1AE6 46 
A1AE6 H18 H18 H 0 1 N N N N N N 178.822 158.299 156.074 1.520  -0.468 -0.445 H18 A1AE6 47 
A1AE6 H19 H19 H 0 1 N N N N N N 177.404 156.182 152.235 5.879  0.308  0.191  H19 A1AE6 48 
A1AE6 H20 H20 H 0 1 N N N N N N 178.853 156.314 151.181 5.694  0.934  -1.465 H20 A1AE6 49 
A1AE6 H21 H21 H 0 1 N N N N N N 177.562 157.236 149.110 7.107  2.849  -0.899 H21 A1AE6 50 
A1AE6 H22 H22 H 0 1 N N N N N N 179.084 157.949 149.745 7.292  2.223  0.757  H22 A1AE6 51 
A1AE6 H23 H23 H 0 1 N N N N N N 178.327 159.818 148.612 7.618  4.710  0.607  H23 A1AE6 52 
A1AE6 H24 H24 H 0 1 N N N N N N 176.609 159.301 148.696 5.936  4.862  0.044  H24 A1AE6 53 
A1AE6 H25 H25 H 0 1 N N N N N N 182.670 158.428 156.663 -0.233 -1.519 0.584  H25 A1AE6 54 
# 
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 
A1AE6 C27 C26 SING N N 1  
A1AE6 C27 F28 SING N N 2  
A1AE6 C26 O25 SING N N 3  
A1AE6 O25 C24 SING N N 4  
A1AE6 C24 C22 SING N N 5  
A1AE6 O23 C22 DOUB N N 6  
A1AE6 C22 N20 SING N N 7  
A1AE6 N20 C19 SING N N 8  
A1AE6 N20 C21 SING N N 9  
A1AE6 C19 C18 SING N N 10 
A1AE6 C21 C16 SING N N 11 
A1AE6 C18 C17 SING N N 12 
A1AE6 C16 C17 SING N N 13 
A1AE6 C16 C14 SING N N 14 
A1AE6 N13 C14 SING N N 15 
A1AE6 N13 C12 SING N N 16 
A1AE6 C14 O15 DOUB N N 17 
A1AE6 S10 C09 SING Y N 18 
A1AE6 S10 C11 SING Y N 19 
A1AE6 C09 C08 DOUB Y N 20 
A1AE6 C12 C11 SING N N 21 
A1AE6 C11 N29 DOUB Y N 22 
A1AE6 C08 N29 SING Y N 23 
A1AE6 C08 C05 SING N N 24 
A1AE6 C06 C05 DOUB Y N 25 
A1AE6 C06 N07 SING Y N 26 
A1AE6 C05 C04 SING Y N 27 
A1AE6 N07 C02 DOUB Y N 28 
A1AE6 C04 C03 DOUB Y N 29 
A1AE6 C02 C03 SING Y N 30 
A1AE6 C02 C01 SING N N 31 
A1AE6 C01 H1  SING N N 32 
A1AE6 C01 H2  SING N N 33 
A1AE6 C01 H3  SING N N 34 
A1AE6 C03 H4  SING N N 35 
A1AE6 C04 H5  SING N N 36 
A1AE6 C06 H6  SING N N 37 
A1AE6 C09 H7  SING N N 38 
A1AE6 C12 H8  SING N N 39 
A1AE6 C12 H9  SING N N 40 
A1AE6 C16 H10 SING N N 41 
A1AE6 C17 H11 SING N N 42 
A1AE6 C17 H12 SING N N 43 
A1AE6 C18 H13 SING N N 44 
A1AE6 C18 H14 SING N N 45 
A1AE6 C19 H15 SING N N 46 
A1AE6 C19 H16 SING N N 47 
A1AE6 C21 H17 SING N N 48 
A1AE6 C21 H18 SING N N 49 
A1AE6 C24 H19 SING N N 50 
A1AE6 C24 H20 SING N N 51 
A1AE6 C26 H21 SING N N 52 
A1AE6 C26 H22 SING N N 53 
A1AE6 C27 H23 SING N N 54 
A1AE6 C27 H24 SING N N 55 
A1AE6 N13 H25 SING N N 56 
# 
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 
A1AE6 SMILES           ACDLabs              12.01 "O=C(NCc1nc(cs1)c1ccc(C)nc1)C1CCCN(C1)C(=O)COCCF"                                                                                                                      
A1AE6 InChI            InChI                1.06  "InChI=1S/C20H25FN4O3S/c1-14-4-5-15(9-22-14)17-13-29-18(24-17)10-23-20(27)16-3-2-7-25(11-16)19(26)12-28-8-6-21/h4-5,9,13,16H,2-3,6-8,10-12H2,1H3,(H,23,27)/t16-/m0/s1" 
A1AE6 InChIKey         InChI                1.06  BAIMYTMUAKNCDJ-INIZCTEOSA-N                                                                                                                                            
A1AE6 SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cn1)c2csc(CNC(=O)[C@H]3CCCN(C3)C(=O)COCCF)n2"                                                                                                                  
A1AE6 SMILES           CACTVS               3.385 "Cc1ccc(cn1)c2csc(CNC(=O)[CH]3CCCN(C3)C(=O)COCCF)n2"                                                                                                                   
A1AE6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cn1)c2csc(n2)CNC(=O)[C@H]3CCCN(C3)C(=O)COCCF"                                                                                                                  
A1AE6 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cn1)c2csc(n2)CNC(=O)C3CCCN(C3)C(=O)COCCF"                                                                                                                      
# 
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 
A1AE6 "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-1-[(2-fluoroethoxy)acetyl]-N-{[(4P)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carboxamide"         
A1AE6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-1-[2-(2-fluoranylethoxy)ethanoyl]-~{N}-[[4-(6-methylpyridin-3-yl)-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 
A1AE6 "Create component" 2024-02-21 RCSB 
A1AE6 "Initial release"  2024-07-31 RCSB 
# 
