data_A1B4R
# 
_chem_comp.id                                    A1B4R 
_chem_comp.name                                  "(3S)-1-[(4S)-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                     2025-03-24 
_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                     A1B4R 
_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        7I6B 
_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 
A1B4R N1  N1  N 0 1 N N N N N N 25.685 13.927 10.726 1.302  0.717  -0.267 N1  A1B4R 1  
A1B4R C4  C1  C 0 1 N N N N N N 24.751 14.617 9.817  1.396  1.766  0.757  C4  A1B4R 2  
A1B4R C5  C2  C 0 1 N N N N N N 26.548 12.911 10.429 0.103  0.240  -0.654 C5  A1B4R 3  
A1B4R C6  C3  C 0 1 N N S N N N 26.618 12.382 8.998  -1.151 0.690  0.051  C6  A1B4R 4  
A1B4R C7  C4  C 0 1 N N N N N N 28.051 12.600 8.449  -1.751 1.854  -0.719 C7  A1B4R 5  
A1B4R C8  C5  C 0 1 N N N N N N 28.235 12.066 7.033  -3.006 2.345  0.017  C8  A1B4R 6  
A1B4R C10 C6  C 0 1 Y N N N N N 26.601 8.587  8.437  -4.222 -1.566 0.268  C10 A1B4R 7  
A1B4R C13 C7  C 0 1 Y N N N N N 25.239 10.485 9.899  -1.479 -1.721 0.414  C13 A1B4R 8  
A1B4R C15 C8  C 0 1 N N N N N N 25.617 14.417 12.109 2.541  0.202  -0.867 C15 A1B4R 9  
A1B4R O1  O1  O 0 1 N N N N N N 27.309 12.451 11.260 0.032  -0.551 -1.571 O1  A1B4R 10 
A1B4R C3  C9  C 0 1 N N N N N N 23.312 14.500 10.310 2.342  1.290  1.865  C3  A1B4R 11 
A1B4R C2  C10 C 0 1 N N N N N N 23.205 14.993 11.770 3.684  0.893  1.247  C2  A1B4R 12 
A1B4R C1  C11 C 0 1 N N S N N N 24.200 14.213 12.656 3.477  -0.259 0.255  C1  A1B4R 13 
A1B4R C   C12 C 0 1 N N N N N N 24.148 14.654 14.110 4.806  -0.669 -0.326 C   A1B4R 14 
A1B4R O   O2  O 0 1 N N N N N N 24.531 15.783 14.453 4.991  -0.600 -1.523 O   A1B4R 15 
A1B4R N   N2  N 0 1 N N N N N N 23.767 13.717 14.984 5.788  -1.110 0.484  N   A1B4R 16 
A1B4R C14 C13 C 0 1 Y N N N N N 26.251 10.908 9.037  -2.076 -0.483 0.183  C14 A1B4R 17 
A1B4R C12 C14 C 0 1 Y N N N N N 24.932 9.139  10.056 -2.240 -2.859 0.569  C12 A1B4R 18 
A1B4R C11 C15 C 0 1 Y N N N N N 25.634 8.194  9.343  -3.620 -2.783 0.500  C11 A1B4R 19 
A1B4R C9  C16 C 0 1 Y N N N N N 26.916 9.937  8.276  -3.454 -0.413 0.100  C9  A1B4R 20 
A1B4R S   S1  S 0 1 N N N N N N 28.155 10.269 7.044  -4.302 1.098  -0.232 S   A1B4R 21 
A1B4R H9  H1  H 0 1 N N N N N N 24.825 14.166 8.817  1.787  2.680  0.310  H9  A1B4R 22 
A1B4R H8  H2  H 0 1 N N N N N N 25.025 15.681 9.761  0.408  1.957  1.176  H8  A1B4R 23 
A1B4R H1  H3  H 0 1 N N N N N N 25.900 12.927 8.367  -0.883 1.035  1.050  H1  A1B4R 24 
A1B4R H11 H4  H 0 1 N N N N N N 28.265 13.679 8.447  -1.024 2.663  -0.782 H11 A1B4R 25 
A1B4R H10 H5  H 0 1 N N N N N N 28.762 12.086 9.112  -2.022 1.526  -1.722 H10 A1B4R 26 
A1B4R H13 H6  H 0 1 N N N N N N 27.438 12.463 6.387  -2.794 2.452  1.081  H13 A1B4R 27 
A1B4R H12 H7  H 0 1 N N N N N N 29.214 12.386 6.647  -3.327 3.301  -0.396 H12 A1B4R 28 
A1B4R H14 H8  H 0 1 N N N N N N 27.117 7.843  7.849  -5.299 -1.504 0.215  H14 A1B4R 29 
A1B4R H17 H9  H 0 1 N N N N N N 24.681 11.222 10.458 -0.403 -1.789 0.474  H17 A1B4R 30 
A1B4R H19 H10 H 0 1 N N N N N N 26.333 13.860 12.731 2.309  -0.640 -1.519 H19 A1B4R 31 
A1B4R H18 H11 H 0 1 N N N N N N 25.868 15.488 12.131 3.022  0.991  -1.445 H18 A1B4R 32 
A1B4R H7  H12 H 0 1 N N N N N N 22.995 13.448 10.258 2.495  2.095  2.583  H7  A1B4R 33 
A1B4R H6  H13 H 0 1 N N N N N N 22.658 15.112 9.671  1.905  0.429  2.371  H6  A1B4R 34 
A1B4R H5  H14 H 0 1 N N N N N N 22.181 14.829 12.138 4.109  1.747  0.720  H5  A1B4R 35 
A1B4R H4  H15 H 0 1 N N N N N N 23.442 16.066 11.812 4.367  0.577  2.036  H4  A1B4R 36 
A1B4R H   H16 H 0 1 N N N N N N 23.952 13.143 12.601 3.028  -1.108 0.772  H   A1B4R 37 
A1B4R H3  H17 H 0 1 N N N N N N 23.783 13.912 15.965 5.640  -1.164 1.441  H3  A1B4R 38 
A1B4R H2  H18 H 0 1 N N N N N N 23.466 12.821 14.657 6.643  -1.373 0.110  H2  A1B4R 39 
A1B4R H16 H19 H 0 1 N N N N N N 24.147 8.836  10.733 -1.760 -3.810 0.743  H16 A1B4R 40 
A1B4R H15 H20 H 0 1 N N N N N N 25.429 7.144  9.492  -4.220 -3.672 0.628  H15 A1B4R 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 
A1B4R N   C   SING N N 1  
A1B4R O   C   DOUB N N 2  
A1B4R C   C1  SING N N 3  
A1B4R C1  C2  SING N N 4  
A1B4R C2  C3  SING N N 5  
A1B4R C3  C4  SING N N 6  
A1B4R C4  N1  SING N N 7  
A1B4R N1  C5  SING N N 8  
A1B4R C5  O1  DOUB N N 9  
A1B4R C6  C5  SING N N 10 
A1B4R C6  C7  SING N N 11 
A1B4R C7  C8  SING N N 12 
A1B4R C8  S   SING N N 13 
A1B4R S   C9  SING N N 14 
A1B4R C9  C10 SING Y N 15 
A1B4R C10 C11 DOUB Y N 16 
A1B4R C11 C12 SING Y N 17 
A1B4R C12 C13 DOUB Y N 18 
A1B4R C13 C14 SING Y N 19 
A1B4R C9  C14 DOUB Y N 20 
A1B4R C14 C6  SING N N 21 
A1B4R C15 N1  SING N N 22 
A1B4R C1  C15 SING N N 23 
A1B4R C4  H9  SING N N 24 
A1B4R C4  H8  SING N N 25 
A1B4R C6  H1  SING N N 26 
A1B4R C7  H11 SING N N 27 
A1B4R C7  H10 SING N N 28 
A1B4R C8  H13 SING N N 29 
A1B4R C8  H12 SING N N 30 
A1B4R C10 H14 SING N N 31 
A1B4R C13 H17 SING N N 32 
A1B4R C15 H19 SING N N 33 
A1B4R C15 H18 SING N N 34 
A1B4R C3  H7  SING N N 35 
A1B4R C3  H6  SING N N 36 
A1B4R C2  H5  SING N N 37 
A1B4R C2  H4  SING N N 38 
A1B4R C1  H   SING N N 39 
A1B4R N   H3  SING N N 40 
A1B4R N   H2  SING N N 41 
A1B4R C12 H16 SING N N 42 
A1B4R 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 
A1B4R SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)C1CCSc2ccccc21"                                                                                                       
A1B4R 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" 
A1B4R InChIKey         InChI                1.06    CIPSLIIOJPGGQL-AAEUAGOBSA-N                                                                                                                 
A1B4R SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CCSc3ccccc23"                                                                                               
A1B4R SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCSc3ccccc23"                                                                                                 
A1B4R SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)[C@H](CCS2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                          
A1B4R 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 
A1B4R "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4S)-3,4-dihydro-2H-1-benzothiopyran-4-carbonyl]piperidine-3-carboxamide"         
A1B4R "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(4~{S})-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 
A1B4R "Create component" 2025-03-24 RCSB 
A1B4R "Initial release"  2025-04-02 RCSB 
# 
