data_A1B2M
# 
_chem_comp.id                                    A1B2M 
_chem_comp.name                                  "(3S)-N~1~-(3,4-dihydro-2H-1-benzothiopyran-8-yl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N3 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                        319.422 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2M 
_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        7I48 
_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 
A1B2M N1  N1  N 0 1 N N N N N N 25.350 14.282 10.592 1.843  0.312  -0.430 N1  A1B2M 1  
A1B2M C4  C1  C 0 1 N N N N N N 24.187 14.857 9.890  1.781  1.762  -0.204 C4  A1B2M 2  
A1B2M C5  C2  C 0 1 N N N N N N 25.927 13.096 10.245 0.724  -0.438 -0.393 C5  A1B2M 3  
A1B2M C6  C3  C 0 1 Y N N N N N 25.957 11.278 8.671  -1.597 -0.674 0.088  C6  A1B2M 4  
A1B2M C7  C4  C 0 1 Y N N N N N 25.426 10.091 9.167  -1.463 -2.037 0.278  C7  A1B2M 5  
A1B2M C8  C5  C 0 1 Y N N N N N 25.994 8.888  8.783  -2.596 -2.818 0.416  C8  A1B2M 6  
A1B2M C10 C6  C 0 1 Y N N N N N 27.622 10.032 7.403  -3.996 -0.868 0.154  C10 A1B2M 7  
A1B2M C13 C7  C 0 1 N N N N N N 28.972 11.155 5.585  -5.533 1.120  0.407  C13 A1B2M 8  
A1B2M C15 C8  C 0 1 N N N N N N 25.475 14.715 11.985 3.149  -0.305 -0.704 C15 A1B2M 9  
A1B2M O1  O1  O 0 1 N N N N N N 26.805 12.573 10.922 0.776  -1.622 -0.665 O1  A1B2M 10 
A1B2M C3  C9  C 0 1 N N N N N N 22.880 14.560 10.627 2.765  2.131  0.910  C3  A1B2M 11 
A1B2M C2  C10 C 0 1 N N N N N N 22.997 14.933 12.107 4.158  1.611  0.547  C2  A1B2M 12 
A1B2M C1  C11 C 0 1 N N S N N N 24.230 14.282 12.761 4.121  0.082  0.415  C1  A1B2M 13 
A1B2M C   C12 C 0 1 N N N N N N 24.335 14.640 14.234 5.501  -0.428 0.090  C   A1B2M 14 
A1B2M O   O2  O 0 1 N N N N N N 24.769 15.737 14.595 6.424  0.350  -0.025 O   A1B2M 15 
A1B2M N   N2  N 0 1 N N N N N N 23.931 13.709 15.085 5.709  -1.750 -0.073 N   A1B2M 16 
A1B2M N2  N3  N 0 1 N N N N N N 25.472 12.524 9.112  -0.453 0.125  -0.053 N2  A1B2M 17 
A1B2M C11 C13 C 0 1 Y N N N N N 27.043 11.255 7.782  -2.867 -0.085 0.029  C11 A1B2M 18 
A1B2M S   S1  S 0 1 N N N N N N 27.544 12.834 7.179  -2.952 1.664  -0.188 S   A1B2M 19 
A1B2M C12 C14 C 0 1 N N N N N N 29.091 12.461 6.328  -4.701 1.930  -0.597 C12 A1B2M 20 
A1B2M C14 C15 C 0 1 N N N N N N 28.816 9.953  6.487  -5.405 -0.357 0.078  C14 A1B2M 21 
A1B2M C9  C16 C 0 1 Y N N N N N 27.077 8.862  7.923  -3.844 -2.240 0.358  C9  A1B2M 22 
A1B2M H8  H1  H 0 1 N N N N N N 24.132 14.427 8.879  2.053  2.287  -1.120 H8  A1B2M 23 
A1B2M H7  H2  H 0 1 N N N N N N 24.317 15.947 9.818  0.770  2.043  0.091  H7  A1B2M 24 
A1B2M H10 H3  H 0 1 N N N N N N 24.583 10.108 9.842  -0.482 -2.487 0.317  H10 A1B2M 25 
A1B2M H11 H4  H 0 1 N N N N N N 25.587 7.961  9.159  -2.501 -3.883 0.570  H11 A1B2M 26 
A1B2M H16 H5  H 0 1 N N N N N N 28.094 11.210 4.925  -5.165 1.302  1.417  H16 A1B2M 27 
A1B2M H15 H6  H 0 1 N N N N N N 29.879 11.018 4.978  -6.579 1.421  0.341  H15 A1B2M 28 
A1B2M H19 H7  H 0 1 N N N N N N 26.367 14.255 12.435 3.041  -1.389 -0.735 H19 A1B2M 29 
A1B2M H20 H8  H 0 1 N N N N N N 25.569 15.810 12.023 3.528  0.053  -1.661 H20 A1B2M 30 
A1B2M H6  H9  H 0 1 N N N N N N 22.653 13.487 10.542 2.799  3.214  1.022  H6  A1B2M 31 
A1B2M H5  H10 H 0 1 N N N N N N 22.067 15.144 10.171 2.440  1.679  1.847  H5  A1B2M 32 
A1B2M H4  H11 H 0 1 N N N N N N 22.093 14.593 12.633 4.472  2.045  -0.402 H4  A1B2M 33 
A1B2M H3  H12 H 0 1 N N N N N N 23.083 16.026 12.194 4.865  1.893  1.327  H3  A1B2M 34 
A1B2M H   H13 H 0 1 N N N N N N 24.130 13.190 12.674 3.782  -0.356 1.354  H   A1B2M 35 
A1B2M H2  H14 H 0 1 N N N N N N 23.970 13.880 16.069 4.971  -2.372 0.019  H2  A1B2M 36 
A1B2M H1  H15 H 0 1 N N N N N N 23.587 12.835 14.743 6.598  -2.078 -0.283 H1  A1B2M 37 
A1B2M H9  H16 H 0 1 N N N N N N 24.774 12.995 8.573  -0.508 1.082  0.094  H9  A1B2M 38 
A1B2M H14 H17 H 0 1 N N N N N N 29.317 13.267 5.614  -4.902 1.582  -1.610 H14 A1B2M 39 
A1B2M H13 H18 H 0 1 N N N N N N 29.903 12.387 7.066  -4.945 2.989  -0.512 H13 A1B2M 40 
A1B2M H18 H19 H 0 1 N N N N N N 28.711 9.058  5.857  -5.782 -0.523 -0.931 H18 A1B2M 41 
A1B2M H17 H20 H 0 1 N N N N N N 29.722 9.863  7.105  -6.020 -0.925 0.776  H17 A1B2M 42 
A1B2M H12 H21 H 0 1 N N N N N N 27.510 7.911  7.649  -4.722 -2.860 0.467  H12 A1B2M 43 
# 
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 
A1B2M N   C   SING N N 1  
A1B2M O   C   DOUB N N 2  
A1B2M C   C1  SING N N 3  
A1B2M C1  C2  SING N N 4  
A1B2M C2  C3  SING N N 5  
A1B2M C3  C4  SING N N 6  
A1B2M C4  N1  SING N N 7  
A1B2M N1  C5  SING N N 8  
A1B2M C5  O1  DOUB N N 9  
A1B2M N2  C5  SING N N 10 
A1B2M C6  N2  SING N N 11 
A1B2M C6  C7  DOUB Y N 12 
A1B2M C7  C8  SING Y N 13 
A1B2M C8  C9  DOUB Y N 14 
A1B2M C9  C10 SING Y N 15 
A1B2M C10 C11 DOUB Y N 16 
A1B2M C11 C6  SING Y N 17 
A1B2M S   C11 SING N N 18 
A1B2M C12 S   SING N N 19 
A1B2M C13 C12 SING N N 20 
A1B2M C14 C13 SING N N 21 
A1B2M C10 C14 SING N N 22 
A1B2M C15 N1  SING N N 23 
A1B2M C1  C15 SING N N 24 
A1B2M C4  H8  SING N N 25 
A1B2M C4  H7  SING N N 26 
A1B2M C7  H10 SING N N 27 
A1B2M C8  H11 SING N N 28 
A1B2M C13 H16 SING N N 29 
A1B2M C13 H15 SING N N 30 
A1B2M C15 H19 SING N N 31 
A1B2M C15 H20 SING N N 32 
A1B2M C3  H6  SING N N 33 
A1B2M C3  H5  SING N N 34 
A1B2M C2  H4  SING N N 35 
A1B2M C2  H3  SING N N 36 
A1B2M C1  H   SING N N 37 
A1B2M N   H2  SING N N 38 
A1B2M N   H1  SING N N 39 
A1B2M N2  H9  SING N N 40 
A1B2M C12 H14 SING N N 41 
A1B2M C12 H13 SING N N 42 
A1B2M C14 H18 SING N N 43 
A1B2M C14 H17 SING N N 44 
A1B2M C9  H12 SING N N 45 
# 
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 
A1B2M SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Nc1cccc2CCCSc12"                                                                                                             
A1B2M InChI            InChI                1.06    "InChI=1S/C16H21N3O2S/c17-15(20)12-5-2-8-19(10-12)16(21)18-13-7-1-4-11-6-3-9-22-14(11)13/h1,4,7,12H,2-3,5-6,8-10H2,(H2,17,20)(H,18,21)/t12-/m0/s1" 
A1B2M InChIKey         InChI                1.06    OARBYSRMZQWEJK-LBPRGKRZSA-N                                                                                                                        
A1B2M SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc3CCCSc23"                                                                                                         
A1B2M SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Nc2cccc3CCCSc23"                                                                                                          
A1B2M SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)NC(=O)N3CCC[C@@H](C3)C(=O)N)SCCC2"                                                                                                    
A1B2M SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)NC(=O)N3CCCC(C3)C(=O)N)SCCC2"                                                                                                         
# 
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 
A1B2M "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(3,4-dihydro-2H-1-benzothiopyran-8-yl)piperidine-1,3-dicarboxamide"   
A1B2M "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(3,4-dihydro-2~{H}-thiochromen-8-yl)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 
A1B2M "Create component" 2025-03-21 RCSB 
A1B2M "Initial release"  2025-04-02 RCSB 
# 
