data_A1B2I
# 
_chem_comp.id                                    A1B2I 
_chem_comp.name                                  "(3S)-N~1~-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-8-yl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N3 O4 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                        351.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2I 
_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        7I44 
_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 
A1B2I N1  N1  N 0 1 N N N N N N 10.143 14.013 22.290 2.051  0.204  -0.415 N1  A1B2I 1  
A1B2I C4  C1  C 0 1 N N N N N N 11.212 14.742 22.996 1.933  1.649  -0.178 C4  A1B2I 2  
A1B2I C5  C2  C 0 1 N N N N N N 9.612  12.829 22.709 0.962  -0.589 -0.383 C5  A1B2I 3  
A1B2I C6  C3  C 0 1 Y N N N N N 9.682  11.110 24.400 -1.347 -0.915 0.093  C6  A1B2I 4  
A1B2I C7  C4  C 0 1 Y N N N N N 10.174 9.938  23.826 -1.160 -2.273 0.291  C7  A1B2I 5  
A1B2I C8  C5  C 0 1 Y N N N N N 9.639  8.718  24.181 -2.262 -3.095 0.429  C8  A1B2I 6  
A1B2I C10 C6  C 0 1 Y N N N N N 8.164  9.786  25.775 -3.729 -1.197 0.155  C10 A1B2I 7  
A1B2I C13 C7  C 0 1 N N N N N N 6.334  10.859 27.158 -5.343 0.731  0.428  C13 A1B2I 8  
A1B2I C15 C8  C 0 1 N N N N N N 9.978  14.405 20.889 3.379  -0.359 -0.694 C15 A1B2I 9  
A1B2I O3  O1  O 0 1 N N N N N N 7.128  13.109 25.022 -1.988 1.657  -1.319 O3  A1B2I 10 
A1B2I S   S1  S 0 1 N N N N N N 8.066  12.585 25.983 -2.789 1.367  -0.182 S   A1B2I 11 
A1B2I O2  O2  O 0 1 N N N N N N 9.181  13.424 26.352 -2.477 1.909  1.094  O2  A1B2I 12 
A1B2I C12 C9  C 0 1 N N N N N N 7.200  12.083 27.427 -4.552 1.596  -0.564 C12 A1B2I 13 
A1B2I C14 C10 C 0 1 N N N N N N 7.178  9.623  26.903 -5.153 -0.733 0.073  C14 A1B2I 14 
A1B2I C9  C11 C 0 1 Y N N N N N 8.636  8.646  25.128 -3.530 -2.562 0.362  C9  A1B2I 15 
A1B2I C11 C12 C 0 1 Y N N N N N 8.679  11.036 25.382 -2.632 -0.379 0.033  C11 A1B2I 16 
A1B2I N2  N2  N 0 1 N N N N N N 10.102 12.341 23.872 -0.236 -0.073 -0.043 N2  A1B2I 17 
A1B2I O1  O3  O 0 1 N N N N N N 8.716  12.268 22.087 1.060  -1.768 -0.660 O1  A1B2I 18 
A1B2I C3  C13 C 0 1 N N N N N N 12.549 14.557 22.298 2.904  2.047  0.938  C3  A1B2I 19 
A1B2I C2  C14 C 0 1 N N N N N N 12.438 14.930 20.821 4.315  1.584  0.570  C2  A1B2I 20 
A1B2I C1  C15 C 0 1 N N S N N N 11.290 14.172 20.135 4.337  0.056  0.427  C1  A1B2I 21 
A1B2I C   C16 C 0 1 N N N N N N 11.116 14.641 18.701 5.735  -0.398 0.097  C   A1B2I 22 
A1B2I O   O4  O 0 1 N N N N N N 10.760 15.800 18.452 6.627  0.416  -0.014 O   A1B2I 23 
A1B2I N   N3  N 0 1 N N N N N N 11.367 13.733 17.761 5.995  -1.709 -0.076 N   A1B2I 24 
A1B2I H7  H1  H 0 1 N N N N N N 11.288 14.362 24.025 2.184  2.191  -1.090 H7  A1B2I 25 
A1B2I H8  H2  H 0 1 N N N N N N 10.963 15.813 23.018 0.912  1.888  0.120  H8  A1B2I 26 
A1B2I H10 H3  H 0 1 N N N N N N 10.975 9.986  23.103 -0.163 -2.686 0.336  H10 A1B2I 27 
A1B2I H11 H4  H 0 1 N N N N N N 10.006 7.815  23.717 -2.129 -4.155 0.590  H11 A1B2I 28 
A1B2I H15 H5  H 0 1 N N N N N N 5.690  10.678 28.032 -4.979 0.911  1.440  H15 A1B2I 29 
A1B2I H16 H6  H 0 1 N N N N N N 5.707  11.052 26.275 -6.401 0.987  0.371  H16 A1B2I 30 
A1B2I H20 H7  H 0 1 N N N N N N 9.180  13.802 20.431 3.314  -1.447 -0.734 H20 A1B2I 31 
A1B2I H19 H8  H 0 1 N N N N N N 9.709  15.470 20.836 3.744  0.020  -1.649 H19 A1B2I 32 
A1B2I H13 H9  H 0 1 N N N N N N 7.928  11.840 28.215 -4.756 1.271  -1.585 H13 A1B2I 33 
A1B2I H14 H10 H 0 1 N N N N N N 6.557  12.909 27.764 -4.825 2.644  -0.445 H14 A1B2I 34 
A1B2I H17 H11 H 0 1 N N N N N N 7.736  9.388  27.821 -5.514 -0.894 -0.943 H17 A1B2I 35 
A1B2I H18 H12 H 0 1 N N N N N N 6.506  8.787  26.659 -5.756 -1.337 0.752  H18 A1B2I 36 
A1B2I H12 H13 H 0 1 N N N N N N 8.208  7.685  25.372 -4.385 -3.213 0.472  H12 A1B2I 37 
A1B2I H9  H14 H 0 1 N N N N N N 10.785 12.874 24.371 -0.329 0.880  0.108  H9  A1B2I 38 
A1B2I H6  H15 H 0 1 N N N N N N 12.859 13.505 22.383 2.896  3.131  1.058  H6  A1B2I 39 
A1B2I H5  H16 H 0 1 N N N N N N 13.300 15.201 22.778 2.597  1.576  1.872  H5  A1B2I 40 
A1B2I H4  H17 H 0 1 N N N N N N 13.383 14.680 20.317 4.611  2.037  -0.376 H4  A1B2I 41 
A1B2I H3  H18 H 0 1 N N N N N N 12.253 16.011 20.738 5.012  1.887  1.352  H3  A1B2I 42 
A1B2I H   H19 H 0 1 N N N N N N 11.520 13.096 20.138 4.016  -0.402 1.363  H   A1B2I 43 
A1B2I H1  H20 H 0 1 N N N N N N 11.271 13.973 16.795 5.281  -2.361 0.012  H1  A1B2I 44 
A1B2I H2  H21 H 0 1 N N N N N N 11.652 12.810 18.021 6.895  -2.002 -0.289 H2  A1B2I 45 
# 
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 
A1B2I N   C   SING N N 1  
A1B2I O   C   DOUB N N 2  
A1B2I C   C1  SING N N 3  
A1B2I C1  C2  SING N N 4  
A1B2I C2  C3  SING N N 5  
A1B2I C3  C4  SING N N 6  
A1B2I C4  N1  SING N N 7  
A1B2I N1  C5  SING N N 8  
A1B2I O1  C5  DOUB N N 9  
A1B2I C5  N2  SING N N 10 
A1B2I N2  C6  SING N N 11 
A1B2I C6  C7  DOUB Y N 12 
A1B2I C7  C8  SING Y N 13 
A1B2I C8  C9  DOUB Y N 14 
A1B2I C9  C10 SING Y N 15 
A1B2I C10 C11 DOUB Y N 16 
A1B2I C6  C11 SING Y N 17 
A1B2I C11 S   SING N N 18 
A1B2I O2  S   DOUB N N 19 
A1B2I S   O3  DOUB N N 20 
A1B2I C12 S   SING N N 21 
A1B2I C13 C12 SING N N 22 
A1B2I C14 C13 SING N N 23 
A1B2I C10 C14 SING N N 24 
A1B2I C15 N1  SING N N 25 
A1B2I C1  C15 SING N N 26 
A1B2I C4  H7  SING N N 27 
A1B2I C4  H8  SING N N 28 
A1B2I C7  H10 SING N N 29 
A1B2I C8  H11 SING N N 30 
A1B2I C13 H15 SING N N 31 
A1B2I C13 H16 SING N N 32 
A1B2I C15 H20 SING N N 33 
A1B2I C15 H19 SING N N 34 
A1B2I C12 H13 SING N N 35 
A1B2I C12 H14 SING N N 36 
A1B2I C14 H17 SING N N 37 
A1B2I C14 H18 SING N N 38 
A1B2I C9  H12 SING N N 39 
A1B2I N2  H9  SING N N 40 
A1B2I C3  H6  SING N N 41 
A1B2I C3  H5  SING N N 42 
A1B2I C2  H4  SING N N 43 
A1B2I C2  H3  SING N N 44 
A1B2I C1  H   SING N N 45 
A1B2I N   H1  SING N N 46 
A1B2I N   H2  SING N N 47 
# 
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 
A1B2I SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Nc1cccc2CCCS(=O)(=O)c12"                                                                                                           
A1B2I InChI            InChI                1.06    "InChI=1S/C16H21N3O4S/c17-15(20)12-5-2-8-19(10-12)16(21)18-13-7-1-4-11-6-3-9-24(22,23)14(11)13/h1,4,7,12H,2-3,5-6,8-10H2,(H2,17,20)(H,18,21)/t12-/m0/s1" 
A1B2I InChIKey         InChI                1.06    JYAIADPZFKQZMS-LBPRGKRZSA-N                                                                                                                              
A1B2I SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc3CCC[S](=O)(=O)c23"                                                                                                     
A1B2I SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Nc2cccc3CCC[S](=O)(=O)c23"                                                                                                      
A1B2I SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)NC(=O)N3CCC[C@@H](C3)C(=O)N)S(=O)(=O)CCC2"                                                                                                  
A1B2I SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)NC(=O)N3CCCC(C3)C(=O)N)S(=O)(=O)CCC2"                                                                                                       
# 
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 
A1B2I "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-8-yl)piperidine-1,3-dicarboxamide"   
A1B2I "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-[1,1-bis(oxidanylidene)-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 
A1B2I "Create component" 2025-03-21 RCSB 
A1B2I "Initial release"  2025-04-02 RCSB 
# 
