data_A1B29
# 
_chem_comp.id                                    A1B29 
_chem_comp.name                                  "(3S)-1-[(4R)-3,4-dihydro-2H-1-benzothiopyran-4-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_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                        304.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B29 
_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        7I4T 
_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 
A1B29 N1  N1  N 0 1 N N N N N N 25.189 13.881 10.311 1.314  0.125  0.538  N1  A1B29 1  
A1B29 C4  C1  C 0 1 N N N N N N 24.133 14.625 9.598  1.446  -0.920 1.562  C4  A1B29 2  
A1B29 C5  C2  C 0 1 N N N N N N 25.894 12.853 9.806  0.113  0.405  -0.006 C5  A1B29 3  
A1B29 C6  C3  C 0 1 N N R N N N 25.582 12.394 8.383  -1.091 -0.425 0.358  C6  A1B29 4  
A1B29 C7  C4  C 0 1 N N N N N N 24.412 11.378 8.373  -1.128 -1.648 -0.542 C7  A1B29 5  
A1B29 C8  C5  C 0 1 N N N N N N 24.785 10.088 9.085  -2.328 -2.521 -0.150 C8  A1B29 6  
A1B29 C10 C6  C 0 1 Y N N N N N 28.124 10.116 6.681  -4.637 0.872  -0.208 C10 A1B29 7  
A1B29 C13 C7  C 0 1 Y N N N N N 27.851 12.776 7.362  -2.174 1.767  0.631  C13 A1B29 8  
A1B29 C15 C8  C 0 1 N N N N N N 25.420 14.368 11.674 2.514  0.864  0.123  C15 A1B29 9  
A1B29 O1  O1  O 0 1 N N N N N N 26.758 12.295 10.452 0.001  1.326  -0.787 O1  A1B29 10 
A1B29 C3  C9  C 0 1 N N N N N N 22.810 14.545 10.347 2.529  -1.909 1.119  C3  A1B29 11 
A1B29 C2  C10 C 0 1 N N N N N N 22.989 14.980 11.812 3.824  -1.146 0.829  C2  A1B29 12 
A1B29 C1  C11 C 0 1 N N S N N N 24.135 14.203 12.487 3.587  -0.141 -0.307 C1  A1B29 13 
A1B29 C   C12 C 0 1 N N N N N N 24.298 14.598 13.946 4.872  0.586  -0.611 C   A1B29 14 
A1B29 O   O2  O 0 1 N N N N N N 24.741 15.704 14.261 4.929  1.792  -0.497 O   A1B29 15 
A1B29 N   N2  N 0 1 N N N N N N 23.984 13.672 14.835 5.959  -0.105 -1.009 N   A1B29 16 
A1B29 C14 C13 C 0 1 Y N N N N N 26.854 11.880 7.745  -2.317 0.434  0.252  C14 A1B29 17 
A1B29 C12 C14 C 0 1 Y N N N N N 28.955 12.353 6.644  -3.243 2.635  0.590  C12 A1B29 18 
A1B29 C11 C15 C 0 1 Y N N N N N 29.077 11.036 6.286  -4.484 2.187  0.172  C11 A1B29 19 
A1B29 C9  C16 C 0 1 Y N N N N N 27.030 10.528 7.441  -3.553 -0.008 -0.177 C9  A1B29 20 
A1B29 S   S1  S 0 1 N N N N N N 26.006 9.237  8.054  -3.827 -1.666 -0.718 S   A1B29 21 
A1B29 H9  H1  H 0 1 N N N N N N 24.005 14.194 8.594  1.731  -0.468 2.512  H9  A1B29 22 
A1B29 H8  H2  H 0 1 N N N N N N 24.433 15.680 9.509  0.496  -1.442 1.676  H8  A1B29 23 
A1B29 H1  H3  H 0 1 N N N N N N 25.254 13.276 7.814  -0.987 -0.755 1.391  H1  A1B29 24 
A1B29 H10 H4  H 0 1 N N N N N N 23.545 11.827 8.879  -1.229 -1.333 -1.581 H10 A1B29 25 
A1B29 H11 H5  H 0 1 N N N N N N 24.149 11.147 7.330  -0.207 -2.218 -0.420 H11 A1B29 26 
A1B29 H12 H6  H 0 1 N N N N N N 25.217 10.314 10.071 -2.252 -3.495 -0.633 H12 A1B29 27 
A1B29 H13 H7  H 0 1 N N N N N N 23.893 9.456  9.211  -2.359 -2.644 0.932  H13 A1B29 28 
A1B29 H14 H8  H 0 1 N N N N N N 28.227 9.078  6.401  -5.604 0.518  -0.532 H14 A1B29 29 
A1B29 H17 H9  H 0 1 N N N N N N 27.760 13.818 7.630  -1.211 2.126  0.962  H17 A1B29 30 
A1B29 H19 H10 H 0 1 N N N N N N 26.229 13.787 12.141 2.270  1.518  -0.714 H19 A1B29 31 
A1B29 H18 H11 H 0 1 N N N N N N 25.703 15.431 11.643 2.882  1.461  0.958  H18 A1B29 32 
A1B29 H7  H12 H 0 1 N N N N N N 22.442 13.509 10.320 2.705  -2.635 1.913  H7  A1B29 33 
A1B29 H6  H13 H 0 1 N N N N N N 22.079 15.207 9.860  2.202  -2.427 0.218  H6  A1B29 34 
A1B29 H5  H14 H 0 1 N N N N N N 22.054 14.789 12.360 4.137  -0.608 1.724  H5  A1B29 35 
A1B29 H4  H15 H 0 1 N N N N N N 23.218 16.055 11.842 4.603  -1.850 0.537  H4  A1B29 36 
A1B29 H   H16 H 0 1 N N N N N N 23.865 13.137 12.462 3.249  -0.670 -1.197 H   A1B29 37 
A1B29 H3  H17 H 0 1 N N N N N N 24.103 13.855 15.811 5.914  -1.070 -1.100 H3  A1B29 38 
A1B29 H2  H18 H 0 1 N N N N N N 23.627 12.788 14.532 6.786  0.362  -1.205 H2  A1B29 39 
A1B29 H16 H19 H 0 1 N N N N N N 29.721 13.061 6.365  -3.113 3.667  0.884  H16 A1B29 40 
A1B29 H15 H20 H 0 1 N N N N N N 29.921 10.716 5.693  -5.325 2.863  0.145  H15 A1B29 41 
# 
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 
A1B29 N   C   SING N N 1  
A1B29 O   C   DOUB N N 2  
A1B29 C   C1  SING N N 3  
A1B29 C1  C2  SING N N 4  
A1B29 C2  C3  SING N N 5  
A1B29 C3  C4  SING N N 6  
A1B29 C4  N1  SING N N 7  
A1B29 N1  C5  SING N N 8  
A1B29 C5  O1  DOUB N N 9  
A1B29 C6  C5  SING N N 10 
A1B29 C6  C7  SING N N 11 
A1B29 C7  C8  SING N N 12 
A1B29 C8  S   SING N N 13 
A1B29 S   C9  SING N N 14 
A1B29 C9  C10 SING Y N 15 
A1B29 C10 C11 DOUB Y N 16 
A1B29 C11 C12 SING Y N 17 
A1B29 C12 C13 DOUB Y N 18 
A1B29 C13 C14 SING Y N 19 
A1B29 C9  C14 DOUB Y N 20 
A1B29 C14 C6  SING N N 21 
A1B29 C15 N1  SING N N 22 
A1B29 C1  C15 SING N N 23 
A1B29 C4  H9  SING N N 24 
A1B29 C4  H8  SING N N 25 
A1B29 C6  H1  SING N N 26 
A1B29 C7  H10 SING N N 27 
A1B29 C7  H11 SING N N 28 
A1B29 C8  H12 SING N N 29 
A1B29 C8  H13 SING N N 30 
A1B29 C10 H14 SING N N 31 
A1B29 C13 H17 SING N N 32 
A1B29 C15 H19 SING N N 33 
A1B29 C15 H18 SING N N 34 
A1B29 C3  H7  SING N N 35 
A1B29 C3  H6  SING N N 36 
A1B29 C2  H5  SING N N 37 
A1B29 C2  H4  SING N N 38 
A1B29 C1  H   SING N N 39 
A1B29 N   H3  SING N N 40 
A1B29 N   H2  SING N N 41 
A1B29 C12 H16 SING N N 42 
A1B29 C11 H15 SING N N 43 
# 
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 
A1B29 SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)C1CCSc2ccccc21"                                                                                                       
A1B29 InChI            InChI                1.06    "InChI=1S/C16H20N2O2S/c17-15(19)11-4-3-8-18(10-11)16(20)13-7-9-21-14-6-2-1-5-12(13)14/h1-2,5-6,11,13H,3-4,7-10H2,(H2,17,19)/t11-,13+/m0/s1" 
A1B29 InChIKey         InChI                1.06    CIPSLIIOJPGGQL-WCQYABFASA-N                                                                                                                 
A1B29 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2CCSc3ccccc23"                                                                                              
A1B29 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCSc3ccccc23"                                                                                                 
A1B29 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)[C@@H](CCS2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                         
A1B29 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)C(CCS2)C(=O)N3CCCC(C3)C(=O)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 
A1B29 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4R)-3,4-dihydro-2H-1-benzothiopyran-4-carbonyl]piperidine-3-carboxamide"         
A1B29 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(4~{R})-3,4-dihydro-2~{H}-thiochromen-4-yl]carbonyl]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 
A1B29 "Create component" 2025-03-21 RCSB 
A1B29 "Initial release"  2025-04-02 RCSB 
# 
