data_A1BSU
# 
_chem_comp.id                                    A1BSU 
_chem_comp.name                                  "(3S)-N~1~-[2-methoxy-6-(methylsulfanyl)phenyl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        323.411 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSU 
_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        7HZI 
_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 
A1BSU N1  N1  N 0 1 N N N N N N 9.605  13.892 22.208 1.540  0.566  -0.903 N1  A1BSU 1  
A1BSU C4  C1  C 0 1 Y N N N N N 8.174  8.995  25.157 -4.110 -0.803 0.091  C4  A1BSU 2  
A1BSU C5  C2  C 0 1 Y N N N N N 8.846  9.951  24.400 -2.740 -0.981 -0.050 C5  A1BSU 3  
A1BSU C6  C3  C 0 1 N N N N N N 11.513 10.417 23.777 -3.592 -3.561 -0.722 C6  A1BSU 4  
A1BSU C7  C4  C 0 1 Y N N N N N 8.525  11.312 24.552 -1.874 0.083  0.193  C7  A1BSU 5  
A1BSU C8  C5  C 0 1 N N N N N N 8.899  12.800 22.593 0.231  0.792  -0.672 C8  A1BSU 6  
A1BSU C10 C6  C 0 1 N N N N N N 12.036 14.025 22.489 3.545  1.951  -1.023 C10 A1BSU 7  
A1BSU C13 C7  C 0 1 N N N N N N 11.047 14.677 18.810 4.250  -1.222 1.003  C13 A1BSU 8  
A1BSU O2  O1  O 0 1 N N N N N N 11.107 15.896 18.645 5.397  -1.394 0.648  O2  A1BSU 9  
A1BSU N2  N2  N 0 1 N N N N N N 11.022 13.816 17.811 3.680  -2.074 1.878  N2  A1BSU 10 
A1BSU C12 C8  C 0 1 N N S N N N 10.978 14.078 20.202 3.462  -0.055 0.466  C12 A1BSU 11 
A1BSU C11 C9  C 0 1 N N N N N N 12.158 14.533 21.057 4.334  0.748  -0.502 C11 A1BSU 12 
A1BSU C9  C10 C 0 1 N N N N N N 10.689 14.375 23.067 2.309  1.457  -1.782 C9  A1BSU 13 
A1BSU C14 C11 C 0 1 N N N N N N 9.652  14.446 20.858 2.225  -0.572 -0.276 C14 A1BSU 14 
A1BSU O1  O2  O 0 1 N N N N N N 8.025  12.316 21.894 -0.301 1.791  -1.115 O1  A1BSU 15 
A1BSU N   N3  N 0 1 N N N N N N 9.226  12.307 23.789 -0.488 -0.090 0.051  N   A1BSU 16 
A1BSU C1  C12 C 0 1 Y N N N N N 7.535  11.681 25.475 -2.387 1.317  0.576  C1  A1BSU 17 
A1BSU O   O3  O 0 1 N N N N N N 7.336  13.024 25.613 -1.547 2.358  0.820  O   A1BSU 18 
A1BSU C   C13 C 0 1 N N N N N N 8.262  13.740 26.425 -2.143 3.595  1.215  C   A1BSU 19 
A1BSU S   S1  S 0 1 N N N N N N 10.096 9.487  23.248 -2.098 -2.548 -0.536 S   A1BSU 20 
A1BSU C3  C14 C 0 1 Y N N N N N 7.194  9.380  26.052 -4.614 0.427  0.467  C3  A1BSU 21 
A1BSU C2  C15 C 0 1 Y N N N N N 6.871  10.715 26.215 -3.757 1.484  0.715  C2  A1BSU 22 
A1BSU H6  H1  H 0 1 N N N N N N 8.419  7.949  25.044 -4.783 -1.627 -0.097 H6  A1BSU 23 
A1BSU H7  H2  H 0 1 N N N N N N 12.364 10.198 23.115 -3.311 -4.569 -1.026 H7  A1BSU 24 
A1BSU H9  H3  H 0 1 N N N N N N 11.283 11.492 23.735 -4.123 -3.602 0.228  H9  A1BSU 25 
A1BSU H8  H4  H 0 1 N N N N N N 11.770 10.138 24.809 -4.238 -3.119 -1.481 H8  A1BSU 26 
A1BSU H13 H5  H 0 1 N N N N N N 12.823 14.486 23.104 3.232  2.572  -0.184 H13 A1BSU 27 
A1BSU H14 H6  H 0 1 N N N N N N 12.159 12.932 22.496 4.174  2.536  -1.694 H14 A1BSU 28 
A1BSU H18 H7  H 0 1 N N N N N N 11.052 14.144 16.867 4.188  -2.825 2.224  H18 A1BSU 29 
A1BSU H17 H8  H 0 1 N N N N N N 10.973 12.835 17.998 2.763  -1.937 2.162  H17 A1BSU 30 
A1BSU H   H9  H 0 1 N N N N N N 11.023 12.983 20.109 3.150  0.585  1.291  H   A1BSU 31 
A1BSU H15 H10 H 0 1 N N N N N N 12.189 15.633 21.069 4.625  0.114  -1.340 H15 A1BSU 32 
A1BSU H16 H11 H 0 1 N N N N N N 13.089 14.145 20.618 5.227  1.096  0.017  H16 A1BSU 33 
A1BSU H11 H12 H 0 1 N N N N N N 10.612 15.468 23.162 2.621  0.912  -2.673 H11 A1BSU 34 
A1BSU H12 H13 H 0 1 N N N N N N 10.593 13.913 24.061 1.692  2.309  -2.070 H12 A1BSU 35 
A1BSU H19 H14 H 0 1 N N N N N N 9.559  15.541 20.908 1.553  -1.060 0.430  H19 A1BSU 36 
A1BSU H20 H15 H 0 1 N N N N N N 8.823  14.034 20.264 2.530  -1.283 -1.044 H20 A1BSU 37 
A1BSU H10 H16 H 0 1 N N N N N N 10.059 12.674 24.204 -0.047 -0.844 0.473  H10 A1BSU 38 
A1BSU H2  H17 H 0 1 N N N N N N 7.984  14.804 26.448 -2.817 3.940  0.431  H2  A1BSU 39 
A1BSU H1  H18 H 0 1 N N N N N N 8.244  13.334 27.447 -2.704 3.449  2.139  H1  A1BSU 40 
A1BSU H3  H19 H 0 1 N N N N N N 9.274  13.635 26.007 -1.364 4.339  1.378  H3  A1BSU 41 
A1BSU H5  H20 H 0 1 N N N N N N 6.675  8.630  26.630 -5.680 0.562  0.577  H5  A1BSU 42 
A1BSU H4  H21 H 0 1 N N N N N N 6.103  11.004 26.917 -4.156 2.442  1.013  H4  A1BSU 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 
A1BSU C   O   SING N N 1  
A1BSU O   C1  SING N N 2  
A1BSU C1  C2  DOUB Y N 3  
A1BSU C2  C3  SING Y N 4  
A1BSU C3  C4  DOUB Y N 5  
A1BSU C4  C5  SING Y N 6  
A1BSU S   C5  SING N N 7  
A1BSU C6  S   SING N N 8  
A1BSU C5  C7  DOUB Y N 9  
A1BSU C1  C7  SING Y N 10 
A1BSU C7  N   SING N N 11 
A1BSU N   C8  SING N N 12 
A1BSU O1  C8  DOUB N N 13 
A1BSU C8  N1  SING N N 14 
A1BSU N1  C9  SING N N 15 
A1BSU C9  C10 SING N N 16 
A1BSU C10 C11 SING N N 17 
A1BSU C11 C12 SING N N 18 
A1BSU C12 C13 SING N N 19 
A1BSU N2  C13 SING N N 20 
A1BSU C13 O2  DOUB N N 21 
A1BSU C14 C12 SING N N 22 
A1BSU N1  C14 SING N N 23 
A1BSU C4  H6  SING N N 24 
A1BSU C6  H7  SING N N 25 
A1BSU C6  H9  SING N N 26 
A1BSU C6  H8  SING N N 27 
A1BSU C10 H13 SING N N 28 
A1BSU C10 H14 SING N N 29 
A1BSU N2  H18 SING N N 30 
A1BSU N2  H17 SING N N 31 
A1BSU C12 H   SING N N 32 
A1BSU C11 H15 SING N N 33 
A1BSU C11 H16 SING N N 34 
A1BSU C9  H11 SING N N 35 
A1BSU C9  H12 SING N N 36 
A1BSU C14 H19 SING N N 37 
A1BSU C14 H20 SING N N 38 
A1BSU N   H10 SING N N 39 
A1BSU C   H2  SING N N 40 
A1BSU C   H1  SING N N 41 
A1BSU C   H3  SING N N 42 
A1BSU C3  H5  SING N N 43 
A1BSU C2  H4  SING N N 44 
# 
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 
A1BSU SMILES           ACDLabs              14.52   "O=C(Nc1c(OC)cccc1SC)N1CCCC(C1)C(N)=O"                                                                                                           
A1BSU InChI            InChI                1.06    "InChI=1S/C15H21N3O3S/c1-21-11-6-3-7-12(22-2)13(11)17-15(20)18-8-4-5-10(9-18)14(16)19/h3,6-7,10H,4-5,8-9H2,1-2H3,(H2,16,19)(H,17,20)/t10-/m0/s1" 
A1BSU InChIKey         InChI                1.06    UWEZCQKXPKGRPJ-JTQLQIEISA-N                                                                                                                      
A1BSU SMILES_CANONICAL CACTVS               3.385   "COc1cccc(SC)c1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                      
A1BSU SMILES           CACTVS               3.385   "COc1cccc(SC)c1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                        
A1BSU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1NC(=O)N2CCC[C@@H](C2)C(=O)N)SC"                                                                                                      
A1BSU SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1NC(=O)N2CCCC(C2)C(=O)N)SC"                                                                                                           
# 
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 
A1BSU "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[2-methoxy-6-(methylsulfanyl)phenyl]piperidine-1,3-dicarboxamide"    
A1BSU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-methoxy-6-methylsulfanyl-phenyl)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 
A1BSU "Create component" 2025-01-15 RCSB 
A1BSU "Initial release"  2025-02-26 RCSB 
# 
