data_A1H6P
# 
_chem_comp.id                                    A1H6P 
_chem_comp.name                                  "~{N}-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N4 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-26 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        366.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6P 
_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        9EPU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H6P C1  C1  C 0 1 N N N N N N 21.151 21.688 -1.023 -7.832 1.177  1.214  C1  A1H6P 1  
A1H6P C2  C2  C 0 1 N N N N N N 22.084 21.423 -2.200 -7.775 -0.229 0.612  C2  A1H6P 2  
A1H6P N3  N1  N 0 1 N N N N N N 26.960 25.369 -0.345 3.144  -0.350 0.339  N3  A1H6P 3  
A1H6P C4  C3  C 0 1 Y N N N N N 22.999 20.301 -1.845 -6.458 -0.419 -0.095 C4  A1H6P 4  
A1H6P C5  C4  C 0 1 Y N N N N N 22.941 18.970 -1.995 -6.285 -0.698 -1.398 C5  A1H6P 5  
A1H6P C6  C5  C 0 1 Y N N N N N 24.774 19.382 -0.984 -4.332 -0.571 -0.505 C6  A1H6P 6  
A1H6P C15 C6  C 0 1 N N N N N N 25.152 29.586 0.280  7.265  -1.934 -0.140 C15 A1H6P 7  
A1H6P C10 C7  C 0 1 Y N N N N N 27.299 24.056 -0.144 1.909  0.232  0.064  C10 A1H6P 8  
A1H6P C11 C8  C 0 1 N N N N N N 25.722 25.833 -0.652 4.263  0.400  0.311  C11 A1H6P 9  
A1H6P C12 C9  C 0 1 N N N N N N 25.588 27.196 -0.036 5.600  -0.230 0.608  C12 A1H6P 10 
A1H6P C13 C10 C 0 1 N N N N N N 24.329 27.153 0.866  6.699  0.832  0.510  C13 A1H6P 11 
A1H6P C14 C11 C 0 1 N N N N N N 23.266 28.087 0.292  8.059  0.175  0.753  C14 A1H6P 12 
A1H6P C16 C12 C 0 1 N N N N N N 25.557 28.542 -0.757 5.880  -1.339 -0.409 C16 A1H6P 13 
A1H6P C3  C13 C 0 1 N N N N N N 22.839 22.692 -2.577 -7.909 -1.267 1.728  C3  A1H6P 14 
A1H6P C7  C14 C 0 1 N N N N N N 26.042 19.375 -0.212 -2.835 -0.576 -0.325 C7  A1H6P 15 
A1H6P C8  C15 C 0 1 Y N N N N N 27.569 21.761 -0.375 -0.453 0.892  -0.365 C8  A1H6P 16 
A1H6P C9  C16 C 0 1 Y N N N N N 28.720 22.380 0.003  0.473  1.857  -0.467 C9  A1H6P 17 
A1H6P N1  N2  N 0 1 Y N N N N N 24.072 18.404 -1.460 -4.962 -0.786 -1.624 N1  A1H6P 18 
A1H6P N2  N3  N 0 1 Y N N N N N 28.540 23.739 0.123  1.717  1.479  -0.236 N2  A1H6P 19 
A1H6P N4  N4  N 0 1 N N N N N N 23.702 29.476 0.519  8.281  -0.879 -0.246 N4  A1H6P 20 
A1H6P O1  O1  O 0 1 N N N N N N 24.787 25.163 -1.079 4.195  1.582  0.046  O1  A1H6P 21 
A1H6P O2  O2  O 0 1 Y N N N N N 24.153 20.575 -1.170 -5.232 -0.335 0.459  O2  A1H6P 22 
A1H6P S1  S1  S 0 1 N N N N N N 27.477 20.137 -1.005 -2.185 1.093  -0.616 S1  A1H6P 23 
A1H6P S2  S2  S 0 1 Y N N N N N 26.158 22.765 -0.260 0.363  -0.611 0.061  S2  A1H6P 24 
A1H6P H2  H1  H 0 1 N N N N N N 20.615 20.763 -0.764 -7.737 1.917  0.419  H2  A1H6P 25 
A1H6P H3  H2  H 0 1 N N N N N N 21.740 22.025 -0.157 -8.785 1.314  1.726  H3  A1H6P 26 
A1H6P H1  H3  H 0 1 N N N N N N 20.426 22.468 -1.299 -7.016 1.301  1.926  H1  A1H6P 27 
A1H6P H4  H4  H 0 1 N N N N N N 21.472 21.118 -3.062 -8.591 -0.352 -0.100 H4  A1H6P 28 
A1H6P H12 H5  H 0 1 N N N N N N 27.691 26.046 -0.258 3.198  -1.295 0.550  H12 A1H6P 29 
A1H6P H8  H6  H 0 1 N N N N N N 22.132 18.428 -2.463 -7.067 -0.828 -2.131 H8  A1H6P 30 
A1H6P H19 H7  H 0 1 N N N N N N 25.390 30.592 -0.095 7.287  -2.360 0.863  H19 A1H6P 31 
A1H6P H20 H8  H 0 1 N N N N N N 25.697 29.406 1.219  7.473  -2.714 -0.871 H20 A1H6P 32 
A1H6P H13 H9  H 0 1 N N N N N N 26.430 27.275 0.668  5.589  -0.650 1.614  H13 A1H6P 33 
A1H6P H14 H10 H 0 1 N N N N N N 23.936 26.126 0.900  6.684  1.281  -0.483 H14 A1H6P 34 
A1H6P H15 H11 H 0 1 N N N N N N 24.594 27.478 1.883  6.528  1.603  1.261  H15 A1H6P 35 
A1H6P H16 H12 H 0 1 N N N N N N 23.153 27.904 -0.787 8.845  0.925  0.669  H16 A1H6P 36 
A1H6P H17 H13 H 0 1 N N N N N N 22.304 27.911 0.797  8.079  -0.262 1.752  H17 A1H6P 37 
A1H6P H21 H14 H 0 1 N N N N N N 24.823 28.517 -1.576 5.852  -0.925 -1.417 H21 A1H6P 38 
A1H6P H22 H15 H 0 1 N N N N N N 26.552 28.777 -1.163 5.125  -2.119 -0.315 H22 A1H6P 39 
A1H6P H6  H16 H 0 1 N N N N N N 23.506 22.484 -3.426 -8.862 -1.130 2.239  H6  A1H6P 40 
A1H6P H7  H17 H 0 1 N N N N N N 22.121 23.476 -2.859 -7.868 -2.268 1.299  H7  A1H6P 41 
A1H6P H5  H18 H 0 1 N N N N N N 23.435 23.033 -1.718 -7.093 -1.143 2.440  H5  A1H6P 42 
A1H6P H9  H19 H 0 1 N N N N N N 25.860 19.908 0.733  -2.592 -0.888 0.691  H9  A1H6P 43 
A1H6P H10 H20 H 0 1 N N N N N N 26.297 18.326 0.002  -2.386 -1.270 -1.036 H10 A1H6P 44 
A1H6P H11 H21 H 0 1 N N N N N N 29.655 21.870 0.185  0.218  2.875  -0.721 H11 A1H6P 45 
A1H6P H18 H22 H 0 1 N N N N N N 23.215 30.084 -0.108 8.306  -0.494 -1.178 H18 A1H6P 46 
# 
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 
A1H6P C1  C2  SING N N 1  
A1H6P C2  C3  SING N N 2  
A1H6P C2  C4  SING N N 3  
A1H6P C4  C5  DOUB Y N 4  
A1H6P C5  N1  SING Y N 5  
A1H6P N1  C6  DOUB Y N 6  
A1H6P C6  C7  SING N N 7  
A1H6P C7  S1  SING N N 8  
A1H6P S1  C8  SING N N 9  
A1H6P C8  C9  DOUB Y N 10 
A1H6P C9  N2  SING Y N 11 
A1H6P N2  C10 DOUB Y N 12 
A1H6P C10 N3  SING N N 13 
A1H6P N3  C11 SING N N 14 
A1H6P C11 O1  DOUB N N 15 
A1H6P C11 C12 SING N N 16 
A1H6P C12 C13 SING N N 17 
A1H6P C13 C14 SING N N 18 
A1H6P C14 N4  SING N N 19 
A1H6P N4  C15 SING N N 20 
A1H6P C15 C16 SING N N 21 
A1H6P C10 S2  SING Y N 22 
A1H6P C6  O2  SING Y N 23 
A1H6P C4  O2  SING Y N 24 
A1H6P C8  S2  SING Y N 25 
A1H6P C12 C16 SING N N 26 
A1H6P C1  H2  SING N N 27 
A1H6P C1  H3  SING N N 28 
A1H6P C1  H1  SING N N 29 
A1H6P C2  H4  SING N N 30 
A1H6P N3  H12 SING N N 31 
A1H6P C5  H8  SING N N 32 
A1H6P C15 H19 SING N N 33 
A1H6P C15 H20 SING N N 34 
A1H6P C12 H13 SING N N 35 
A1H6P C13 H14 SING N N 36 
A1H6P C13 H15 SING N N 37 
A1H6P C14 H16 SING N N 38 
A1H6P C14 H17 SING N N 39 
A1H6P C16 H21 SING N N 40 
A1H6P C16 H22 SING N N 41 
A1H6P C3  H6  SING N N 42 
A1H6P C3  H7  SING N N 43 
A1H6P C3  H5  SING N N 44 
A1H6P C7  H9  SING N N 45 
A1H6P C7  H10 SING N N 46 
A1H6P C9  H11 SING N N 47 
A1H6P N4  H18 SING N N 48 
# 
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 
A1H6P InChI            InChI                1.06  "InChI=1S/C16H22N4O2S2/c1-10(2)12-7-18-13(22-12)9-23-14-8-19-16(24-14)20-15(21)11-3-5-17-6-4-11/h7-8,10-11,17H,3-6,9H2,1-2H3,(H,19,20,21)" 
A1H6P InChIKey         InChI                1.06  MCLDWKVRXDHDEI-UHFFFAOYSA-N                                                                                                                
A1H6P SMILES_CANONICAL CACTVS               3.385 "CC(C)c1oc(CSc2sc(NC(=O)C3CCNCC3)nc2)nc1"                                                                                                  
A1H6P SMILES           CACTVS               3.385 "CC(C)c1oc(CSc2sc(NC(=O)C3CCNCC3)nc2)nc1"                                                                                                  
A1H6P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1cnc(o1)CSc2cnc(s2)NC(=O)C3CCNCC3"                                                                                                  
A1H6P SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1cnc(o1)CSc2cnc(s2)NC(=O)C3CCNCC3"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H6P 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-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 
A1H6P "Create component" 2024-03-26 PDBE 
A1H6P "Initial release"  2025-04-02 RCSB 
# 
