data_A1AKL
# 
_chem_comp.id                                    A1AKL 
_chem_comp.name                                  "N-{5-[(piperidin-1-yl)methyl]-1,3-thiazol-2-yl}acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-04 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        239.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AKL 
_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        9BA9 
_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 
A1AKL C7  C1  C 0 1 N N N N N N -40.542 15.749 -28.831 4.793  -0.211 0.858  C7  A1AKL 1  
A1AKL C6  C2  C 0 1 N N N N N N -41.576 16.126 -26.579 3.353  1.813  0.618  C6  A1AKL 2  
A1AKL C1  C3  C 0 1 Y N N N N N -38.071 12.140 -28.145 -0.455 0.258  -1.282 C1  A1AKL 3  
A1AKL C5  C4  C 0 1 N N N N N N -41.845 15.973 -28.074 4.793  1.294  0.577  C5  A1AKL 4  
A1AKL C4  C5  C 0 1 N N N N N N -40.173 8.260  -26.690 -4.277 0.544  0.240  C4  A1AKL 5  
A1AKL C3  C6  C 0 1 Y N N N N N -39.031 10.229 -27.679 -2.103 -0.389 0.074  C3  A1AKL 6  
A1AKL C2  C7  C 0 1 Y N N N N N -38.653 12.488 -26.948 0.213  -0.733 -0.688 C2  A1AKL 7  
A1AKL C8  C8  C 0 1 N N N N N N -40.739 14.965 -26.047 2.512  1.048  -0.407 C8  A1AKL 8  
A1AKL C9  C9  C 0 1 N N N N N N -39.753 14.587 -28.236 3.910  -0.917 -0.174 C9  A1AKL 9  
A1AKL C10 C10 C 0 1 N N N N N N -40.439 6.816  -27.039 -5.652 0.564  0.857  C10 A1AKL 10 
A1AKL C11 C11 C 0 1 N N N N N N -38.617 13.804 -26.224 1.636  -1.137 -0.974 C11 A1AKL 11 
A1AKL N12 N1  N 0 1 Y N N N N N -38.281 10.843 -28.563 -1.693 0.419  -0.853 N12 A1AKL 12 
A1AKL N13 N2  N 0 1 N N N N N N -39.485 14.838 -26.810 2.543  -0.387 -0.095 N13 A1AKL 13 
A1AKL N14 N3  N 0 1 N N N N N N -39.451 8.931  -27.698 -3.371 -0.370 0.643  N14 A1AKL 14 
A1AKL O15 O1  O 0 1 N N N N N N -40.567 8.756  -25.636 -3.986 1.349  -0.619 O15 A1AKL 15 
A1AKL S16 S1  S 0 1 Y N N N N N -39.502 11.138 -26.300 -0.861 -1.488 0.487  S16 A1AKL 16 
A1AKL H1  H1  H 0 1 N N N N N N -39.932 16.663 -28.775 5.811  -0.594 0.788  H1  A1AKL 17 
A1AKL H2  H2  H 0 1 N N N N N N -40.772 15.526 -29.883 4.402  -0.395 1.858  H2  A1AKL 18 
A1AKL H3  H3  H 0 1 N N N N N N -41.034 17.068 -26.406 2.939  1.661  1.615  H3  A1AKL 19 
A1AKL H4  H4  H 0 1 N N N N N N -42.536 16.152 -26.042 3.341  2.876  0.377  H4  A1AKL 20 
A1AKL H5  H5  H 0 1 N N N N N N -37.485 12.840 -28.722 -0.017 0.881  -2.047 H5  A1AKL 21 
A1AKL H6  H6  H 0 1 N N N N N N -42.329 16.886 -28.450 5.386  1.806  1.336  H6  A1AKL 22 
A1AKL H7  H7  H 0 1 N N N N N N -42.510 15.112 -28.236 5.220  1.481  -0.408 H7  A1AKL 23 
A1AKL H8  H8  H 0 1 N N N N N N -41.315 14.032 -26.139 1.482  1.405  -0.371 H8  A1AKL 24 
A1AKL H9  H9  H 0 1 N N N N N N -40.501 15.146 -24.988 2.918  1.212  -1.405 H9  A1AKL 25 
A1AKL H10 H10 H 0 1 N N N N N N -40.336 13.660 -28.339 4.310  -0.744 -1.173 H10 A1AKL 26 
A1AKL H11 H11 H 0 1 N N N N N N -38.799 14.482 -28.773 3.897  -1.988 0.032  H11 A1AKL 27 
A1AKL H12 H12 H 0 1 N N N N N N -41.008 6.341  -26.227 -6.317 -0.081 0.284  H12 A1AKL 28 
A1AKL H13 H13 H 0 1 N N N N N N -41.020 6.765  -27.972 -5.594 0.205  1.885  H13 A1AKL 29 
A1AKL H14 H14 H 0 1 N N N N N N -39.483 6.289  -27.173 -6.038 1.584  0.850  H14 A1AKL 30 
A1AKL H15 H15 H 0 1 N N N N N N -38.935 13.635 -25.185 1.755  -2.205 -0.792 H15 A1AKL 31 
A1AKL H16 H16 H 0 1 N N N N N N -37.582 14.176 -26.235 1.874  -0.916 -2.015 H16 A1AKL 32 
A1AKL H18 H18 H 0 1 N N N N N N -39.222 8.399  -28.513 -3.604 -1.014 1.330  H18 A1AKL 33 
# 
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 
A1AKL C7  C9  SING N N 1  
A1AKL C7  C5  SING N N 2  
A1AKL N12 C1  SING Y N 3  
A1AKL N12 C3  DOUB Y N 4  
A1AKL C9  N13 SING N N 5  
A1AKL C1  C2  DOUB Y N 6  
A1AKL C5  C6  SING N N 7  
A1AKL N14 C3  SING N N 8  
A1AKL N14 C4  SING N N 9  
A1AKL C3  S16 SING Y N 10 
A1AKL C10 C4  SING N N 11 
A1AKL C2  S16 SING Y N 12 
A1AKL C2  C11 SING N N 13 
A1AKL N13 C11 SING N N 14 
A1AKL N13 C8  SING N N 15 
A1AKL C4  O15 DOUB N N 16 
A1AKL C6  C8  SING N N 17 
A1AKL C7  H1  SING N N 18 
A1AKL C7  H2  SING N N 19 
A1AKL C6  H3  SING N N 20 
A1AKL C6  H4  SING N N 21 
A1AKL C1  H5  SING N N 22 
A1AKL C5  H6  SING N N 23 
A1AKL C5  H7  SING N N 24 
A1AKL C8  H8  SING N N 25 
A1AKL C8  H9  SING N N 26 
A1AKL C9  H10 SING N N 27 
A1AKL C9  H11 SING N N 28 
A1AKL C10 H12 SING N N 29 
A1AKL C10 H13 SING N N 30 
A1AKL C10 H14 SING N N 31 
A1AKL C11 H15 SING N N 32 
A1AKL C11 H16 SING N N 33 
A1AKL N14 H18 SING N N 34 
# 
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 
A1AKL SMILES           ACDLabs              12.01 "O=C(C)Nc1ncc(CN2CCCCC2)s1"                                                                      
A1AKL InChI            InChI                1.06  "InChI=1S/C11H17N3OS/c1-9(15)13-11-12-7-10(16-11)8-14-5-3-2-4-6-14/h7H,2-6,8H2,1H3,(H,12,13,15)" 
A1AKL InChIKey         InChI                1.06  WQUWVCYQJKWKDB-UHFFFAOYSA-N                                                                      
A1AKL SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1sc(CN2CCCCC2)cn1"                                                                      
A1AKL SMILES           CACTVS               3.385 "CC(=O)Nc1sc(CN2CCCCC2)cn1"                                                                      
A1AKL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ncc(s1)CN2CCCCC2"                                                                      
A1AKL SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ncc(s1)CN2CCCCC2"                                                                      
# 
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 
A1AKL "SYSTEMATIC NAME" ACDLabs              12.01 "N-{5-[(piperidin-1-yl)methyl]-1,3-thiazol-2-yl}acetamide"   
A1AKL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AKL "Create component" 2024-04-04 RCSB 
A1AKL "Initial release"  2025-01-15 RCSB 
# 
