data_A1B74
# 
_chem_comp.id                                    A1B74 
_chem_comp.name                                  "(3S)-N~3~-{(1S)-1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]ethyl}-N~1~-ethoxypiperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H25 N5 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                        427.520 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B74 
_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        9O3E 
_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 
A1B74 C12 C1  C 0 1 N N N N N N 169.658 172.456 143.746 -2.884 -0.528 0.695  C12 A1B74 1  
A1B74 C10 C2  C 0 1 N N N N N N 167.570 173.441 142.733 -3.684 -2.854 1.125  C10 A1B74 2  
A1B74 C11 C3  C 0 1 N N S N N N 169.031 173.625 142.973 -2.844 -1.976 0.196  C11 A1B74 3  
A1B74 C01 C4  C 0 1 N N N N N N 169.399 169.950 150.180 -8.119 4.349  -0.483 C01 A1B74 4  
A1B74 C02 C5  C 0 1 N N N N N N 170.035 170.621 148.967 -7.768 3.007  0.162  C02 A1B74 5  
A1B74 C05 C6  C 0 1 N N N N N N 169.519 172.141 146.328 -4.723 1.013  0.210  C05 A1B74 6  
A1B74 C08 C7  C 0 1 N N N N N N 167.477 171.864 144.679 -5.203 -0.933 1.616  C08 A1B74 7  
A1B74 C09 C8  C 0 1 N N N N N N 166.825 173.047 143.949 -5.138 -2.376 1.107  C09 A1B74 8  
A1B74 C13 C9  C 0 1 N N N N N N 169.828 173.725 141.634 -1.420 -2.467 0.190  C13 A1B74 9  
A1B74 C16 C10 C 0 1 N N S N N N 171.921 174.406 140.432 0.891  -2.319 -0.569 C16 A1B74 10 
A1B74 C17 C11 C 0 1 N N N N N N 173.010 175.461 140.568 1.036  -3.449 -1.591 C17 A1B74 11 
A1B74 C18 C12 C 0 1 Y N N N N N 172.551 173.035 140.246 1.812  -1.185 -0.940 C18 A1B74 12 
A1B74 C20 C13 C 0 1 Y N N N N N 173.586 170.736 140.459 3.042  0.750  -1.842 C20 A1B74 13 
A1B74 C21 C14 C 0 1 Y N N N N N 173.379 171.217 139.175 3.612  0.123  -0.791 C21 A1B74 14 
A1B74 C23 C15 C 0 1 Y N N N N N 173.711 170.503 138.025 4.897  0.555  -0.194 C23 A1B74 15 
A1B74 C24 C16 C 0 1 Y N N N N N 174.469 169.336 138.078 5.523  1.716  -0.651 C24 A1B74 16 
A1B74 C25 C17 C 0 1 Y N N N N N 174.781 168.654 136.920 6.713  2.116  -0.100 C25 A1B74 17 
A1B74 C26 C18 C 0 1 Y N N N N N 174.345 169.117 135.699 7.299  1.362  0.921  C26 A1B74 18 
A1B74 C27 C19 C 0 1 Y N N N N N 173.591 170.273 135.631 6.671  0.199  1.377  C27 A1B74 19 
A1B74 C28 C20 C 0 1 Y N N N N N 173.275 170.962 136.789 5.478  -0.197 0.828  C28 A1B74 20 
A1B74 C29 C21 C 0 1 N N N N N N 174.706 168.337 134.440 8.542  1.779  1.497  C29 A1B74 21 
A1B74 N04 N1  N 0 1 N N N N N N 168.745 171.833 147.513 -5.984 1.443  0.417  N04 A1B74 22 
A1B74 N07 N2  N 0 1 N N N N N N 168.918 172.149 145.007 -4.286 -0.108 0.818  N07 A1B74 23 
A1B74 N15 N3  N 0 1 N N N N N N 171.148 174.324 141.652 -0.494 -1.841 -0.564 N15 A1B74 24 
A1B74 N22 N4  N 0 1 Y N N N N N 172.835 172.419 139.114 2.917  -0.912 -0.339 N22 A1B74 25 
A1B74 N30 N5  N 0 1 N N N N N N 174.982 167.750 133.514 9.528  2.109  1.954  N30 A1B74 26 
A1B74 O03 O1  O 0 1 N N N N N N 169.381 171.838 148.760 -6.411 2.675  -0.137 O03 A1B74 27 
A1B74 O06 O2  O 0 1 N N N N N N 170.669 172.385 146.450 -3.981 1.635  -0.525 O06 A1B74 28 
A1B74 O14 O3  O 0 1 N N N N N N 169.382 173.311 140.618 -1.106 -3.426 0.863  O14 A1B74 29 
A1B74 S19 S1  S 0 1 Y N N N N N 173.020 171.969 141.513 1.539  -0.087 -2.221 S19 A1B74 30 
A1B74 H1  H1  H 0 1 N N N N N N 169.650 171.563 143.104 -2.396 -0.463 1.667  H1  A1B74 31 
A1B74 H2  H2  H 0 1 N N N N N N 170.696 172.716 143.999 -2.369 0.120  -0.015 H2  A1B74 32 
A1B74 H3  H3  H 0 1 N N N N N N 167.155 174.389 142.360 -3.638 -3.889 0.786  H3  A1B74 33 
A1B74 H4  H4  H 0 1 N N N N N N 167.437 172.658 141.972 -3.293 -2.787 2.140  H4  A1B74 34 
A1B74 H5  H5  H 0 1 N N N N N N 169.192 174.552 143.543 -3.250 -2.023 -0.815 H5  A1B74 35 
A1B74 H6  H6  H 0 1 N N N N N N 169.895 168.986 150.368 -9.154 4.602  -0.255 H6  A1B74 36 
A1B74 H7  H7  H 0 1 N N N N N N 169.514 170.600 151.060 -7.460 5.124  -0.089 H7  A1B74 37 
A1B74 H8  H8  H 0 1 N N N N N N 168.330 169.780 149.986 -7.991 4.278  -1.563 H8  A1B74 38 
A1B74 H9  H9  H 0 1 N N N N N N 169.920 169.979 148.081 -7.896 3.078  1.242  H9  A1B74 39 
A1B74 H10 H10 H 0 1 N N N N N N 171.104 170.798 149.155 -8.426 2.232  -0.232 H10 A1B74 40 
A1B74 H11 H11 H 0 1 N N N N N N 166.928 171.673 145.613 -6.220 -0.554 1.512  H11 A1B74 41 
A1B74 H12 H12 H 0 1 N N N N N N 167.426 170.974 144.035 -4.906 -0.900 2.664  H12 A1B74 42 
A1B74 H13 H13 H 0 1 N N N N N N 166.787 173.907 144.634 -5.522 -2.420 0.088  H13 A1B74 43 
A1B74 H14 H14 H 0 1 N N N N N N 165.802 172.763 143.660 -5.740 -3.017 1.751  H14 A1B74 44 
A1B74 H15 H15 H 0 1 N N N N N N 171.276 174.642 139.572 1.151  -2.690 0.422  H15 A1B74 45 
A1B74 H16 H16 H 0 1 N N N N N N 172.548 176.450 140.702 2.067  -3.804 -1.595 H16 A1B74 46 
A1B74 H17 H17 H 0 1 N N N N N N 173.639 175.229 141.440 0.370  -4.269 -1.323 H17 A1B74 47 
A1B74 H18 H18 H 0 1 N N N N N N 173.631 175.466 139.660 0.776  -3.078 -2.582 H18 A1B74 48 
A1B74 H19 H19 H 0 1 N N N N N N 174.014 169.785 140.738 3.439  1.610  -2.361 H19 A1B74 49 
A1B74 H20 H20 H 0 1 N N N N N N 174.814 168.963 139.031 5.070  2.299  -1.440 H20 A1B74 50 
A1B74 H21 H21 H 0 1 N N N N N N 175.371 167.751 136.972 7.197  3.015  -0.454 H21 A1B74 51 
A1B74 H22 H22 H 0 1 N N N N N N 173.248 170.639 134.674 7.123  -0.385 2.165  H22 A1B74 52 
A1B74 H23 H23 H 0 1 N N N N N N 172.684 171.864 136.731 4.993  -1.095 1.181  H23 A1B74 53 
A1B74 H24 H24 H 0 1 N N N N N N 167.771 171.620 147.441 -6.598 0.910  0.944  H24 A1B74 54 
A1B74 H25 H25 H 0 1 N N N N N N 171.524 174.680 142.507 -0.745 -1.074 -1.102 H25 A1B74 55 
# 
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 
A1B74 N30 C29 TRIP N N 1  
A1B74 C29 C26 SING N N 2  
A1B74 C27 C26 DOUB Y N 3  
A1B74 C27 C28 SING Y N 4  
A1B74 C26 C25 SING Y N 5  
A1B74 C28 C23 DOUB Y N 6  
A1B74 C25 C24 DOUB Y N 7  
A1B74 C23 C24 SING Y N 8  
A1B74 C23 C21 SING N N 9  
A1B74 N22 C21 SING Y N 10 
A1B74 N22 C18 DOUB Y N 11 
A1B74 C21 C20 DOUB Y N 12 
A1B74 C18 C16 SING N N 13 
A1B74 C18 S19 SING Y N 14 
A1B74 C16 C17 SING N N 15 
A1B74 C16 N15 SING N N 16 
A1B74 C20 S19 SING Y N 17 
A1B74 O14 C13 DOUB N N 18 
A1B74 C13 N15 SING N N 19 
A1B74 C13 C11 SING N N 20 
A1B74 C10 C11 SING N N 21 
A1B74 C10 C09 SING N N 22 
A1B74 C11 C12 SING N N 23 
A1B74 C12 N07 SING N N 24 
A1B74 C09 C08 SING N N 25 
A1B74 C08 N07 SING N N 26 
A1B74 N07 C05 SING N N 27 
A1B74 C05 O06 DOUB N N 28 
A1B74 C05 N04 SING N N 29 
A1B74 N04 O03 SING N N 30 
A1B74 O03 C02 SING N N 31 
A1B74 C02 C01 SING N N 32 
A1B74 C12 H1  SING N N 33 
A1B74 C12 H2  SING N N 34 
A1B74 C10 H3  SING N N 35 
A1B74 C10 H4  SING N N 36 
A1B74 C11 H5  SING N N 37 
A1B74 C01 H6  SING N N 38 
A1B74 C01 H7  SING N N 39 
A1B74 C01 H8  SING N N 40 
A1B74 C02 H9  SING N N 41 
A1B74 C02 H10 SING N N 42 
A1B74 C08 H11 SING N N 43 
A1B74 C08 H12 SING N N 44 
A1B74 C09 H13 SING N N 45 
A1B74 C09 H14 SING N N 46 
A1B74 C16 H15 SING N N 47 
A1B74 C17 H16 SING N N 48 
A1B74 C17 H17 SING N N 49 
A1B74 C17 H18 SING N N 50 
A1B74 C20 H19 SING N N 51 
A1B74 C24 H20 SING N N 52 
A1B74 C25 H21 SING N N 53 
A1B74 C27 H22 SING N N 54 
A1B74 C28 H23 SING N N 55 
A1B74 N04 H24 SING N N 56 
A1B74 N15 H25 SING N N 57 
# 
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 
A1B74 SMILES           ACDLabs              14.52   "O=C(NC(C)c1nc(cs1)c1ccc(C#N)cc1)C1CCCN(C1)C(=O)NOCC"                                                                                                                                
A1B74 InChI            InChI                1.06    "InChI=1S/C21H25N5O3S/c1-3-29-25-21(28)26-10-4-5-17(12-26)19(27)23-14(2)20-24-18(13-30-20)16-8-6-15(11-22)7-9-16/h6-9,13-14,17H,3-5,10,12H2,1-2H3,(H,23,27)(H,25,28)/t14-,17-/m0/s1" 
A1B74 InChIKey         InChI                1.06    CCKOXWKPISJJFP-YOEHRIQHSA-N                                                                                                                                                          
A1B74 SMILES_CANONICAL CACTVS               3.385   "CCONC(=O)N1CCC[C@@H](C1)C(=O)N[C@@H](C)c2scc(n2)c3ccc(cc3)C#N"                                                                                                                      
A1B74 SMILES           CACTVS               3.385   "CCONC(=O)N1CCC[CH](C1)C(=O)N[CH](C)c2scc(n2)c3ccc(cc3)C#N"                                                                                                                          
A1B74 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCONC(=O)N1CCC[C@@H](C1)C(=O)N[C@@H](C)c2nc(cs2)c3ccc(cc3)C#N"                                                                                                                      
A1B74 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCONC(=O)N1CCCC(C1)C(=O)NC(C)c2nc(cs2)c3ccc(cc3)C#N"                                                                                                                                
# 
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 
A1B74 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~3~-{(1S)-1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]ethyl}-N~1~-ethoxypiperidine-1,3-dicarboxamide"          
A1B74 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}3-[(1~{S})-1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]ethyl]-~{N}1-ethoxy-piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B74 "Create component" 2025-04-08 RCSB 
A1B74 "Initial release"  2025-11-12 RCSB 
# 
