data_A1B0P
# 
_chem_comp.id                                    A1B0P 
_chem_comp.name                                  "[(2R,3R)-1-(methanesulfonyl)-2-methylpiperidin-3-yl](pyrrolidin-1-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-16 
_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                        274.380 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B0P 
_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        7I2W 
_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 
A1B0P N1  N1  N 0 1 N N N N N N -19.254 -36.717 -24.049 2.469  0.302  -0.031 N1  A1B0P 1  
A1B0P C4  C1  C 0 1 N N N N N N -16.059 -39.679 -26.369 -0.340 -2.246 -1.078 C4  A1B0P 2  
A1B0P C5  C2  C 0 1 N N N N N N -17.261 -38.749 -26.396 0.532  -2.370 0.173  C5  A1B0P 3  
A1B0P C6  C3  C 0 1 N N R N N N -17.775 -38.466 -24.979 0.592  -1.019 0.891  C6  A1B0P 4  
A1B0P C7  C4  C 0 1 N N N N N N -19.006 -37.576 -25.064 1.151  0.023  -0.044 C7  A1B0P 5  
A1B0P C8  C5  C 0 1 N N N N N N -20.062 -35.499 -24.237 3.162  1.209  -0.958 C8  A1B0P 6  
A1B0P C10 C6  C 0 1 N N N N N N -19.788 -35.974 -21.888 4.813  -0.148 0.182  C10 A1B0P 7  
A1B0P N   N2  N 0 1 N N N N N N -16.986 -40.823 -24.393 -1.700 -0.633 0.148  N   A1B0P 8  
A1B0P C   C7  C 0 1 N N N N N N -19.443 -40.367 -24.585 -0.788 0.797  1.918  C   A1B0P 9  
A1B0P O   O1  O 0 1 N N N N N N -16.971 -41.533 -22.036 -3.021 0.447  -1.587 O   A1B0P 10 
A1B0P C1  C8  C 0 1 N N R N N N -18.072 -39.794 -24.241 -0.820 -0.613 1.324  C1  A1B0P 11 
A1B0P C11 C9  C 0 1 N N N N N N -18.820 -36.859 -22.650 3.454  -0.245 0.920  C11 A1B0P 12 
A1B0P C2  C10 C 0 1 N N N N N N -15.339 -42.840 -23.559 -4.021 0.637  0.879  C2  A1B0P 13 
A1B0P C3  C11 C 0 1 N N N N N N -16.434 -41.006 -25.758 -1.763 -1.854 -0.667 C3  A1B0P 14 
A1B0P C9  C12 C 0 1 N N N N N N -20.105 -34.864 -22.851 4.658  1.196  -0.579 C9  A1B0P 15 
A1B0P O1  O2  O 0 1 N N N N N N -17.907 -43.017 -23.760 -1.763 1.798  0.059  O1  A1B0P 16 
A1B0P O2  O3  O 0 1 N N N N N N -19.753 -37.647 -26.026 0.414  0.609  -0.808 O2  A1B0P 17 
A1B0P S   S1  S 0 1 N N N N N N -16.907 -42.082 -23.354 -2.604 0.696  -0.252 S   A1B0P 18 
A1B0P H11 H1  H 0 1 N N N N N N -15.258 -39.219 -25.772 0.072  -1.481 -1.735 H11 A1B0P 19 
A1B0P H10 H2  H 0 1 N N N N N N -15.703 -39.841 -27.397 -0.363 -3.202 -1.601 H10 A1B0P 20 
A1B0P H13 H3  H 0 1 N N N N N N -16.969 -37.799 -26.868 0.105  -3.117 0.842  H13 A1B0P 21 
A1B0P H12 H4  H 0 1 N N N N N N -18.065 -39.218 -26.982 1.539  -2.673 -0.115 H12 A1B0P 22 
A1B0P H1  H5  H 0 1 N N N N N N -16.991 -37.930 -24.424 1.233  -1.102 1.768  H1  A1B0P 23 
A1B0P H15 H6  H 0 1 N N N N N N -19.586 -34.822 -24.962 3.036  0.859  -1.982 H15 A1B0P 24 
A1B0P H14 H7  H 0 1 N N N N N N -21.075 -35.752 -24.582 2.763  2.218  -0.857 H14 A1B0P 25 
A1B0P H19 H8  H 0 1 N N N N N N -19.319 -35.577 -20.975 5.640  -0.102 0.891  H19 A1B0P 26 
A1B0P H18 H9  H 0 1 N N N N N N -20.698 -36.531 -21.620 4.941  -0.980 -0.511 H18 A1B0P 27 
A1B0P H3  H10 H 0 1 N N N N N N -20.208 -39.587 -24.462 -1.808 1.162  2.043  H3  A1B0P 28 
A1B0P H4  H11 H 0 1 N N N N N N -19.442 -40.719 -25.627 -0.290 0.773  2.886  H4  A1B0P 29 
A1B0P H2  H12 H 0 1 N N N N N N -19.667 -41.209 -23.914 -0.245 1.462  1.246  H2  A1B0P 30 
A1B0P H   H13 H 0 1 N N N N N N -18.109 -39.540 -23.171 -1.191 -1.315 2.071  H   A1B0P 31 
A1B0P H21 H14 H 0 1 N N N N N N -17.785 -36.511 -22.522 3.475  0.351  1.832  H21 A1B0P 32 
A1B0P H20 H15 H 0 1 N N N N N N -18.899 -37.905 -22.318 3.220  -1.285 1.150  H20 A1B0P 33 
A1B0P H5  H16 H 0 1 N N N N N N -15.252 -43.695 -22.872 -4.571 -0.292 0.724  H5  A1B0P 34 
A1B0P H7  H17 H 0 1 N N N N N N -15.234 -43.191 -24.596 -3.666 0.681  1.908  H7  A1B0P 35 
A1B0P H6  H18 H 0 1 N N N N N N -14.547 -42.109 -23.338 -4.677 1.485  0.684  H6  A1B0P 36 
A1B0P H9  H19 H 0 1 N N N N N N -15.539 -41.643 -25.702 -2.363 -1.668 -1.558 H9  A1B0P 37 
A1B0P H8  H20 H 0 1 N N N N N N -17.191 -41.493 -26.390 -2.210 -2.659 -0.084 H8  A1B0P 38 
A1B0P H17 H21 H 0 1 N N N N N N -19.356 -34.062 -22.773 5.282  1.210  -1.473 H17 A1B0P 39 
A1B0P H16 H22 H 0 1 N N N N N N -21.105 -34.453 -22.648 4.898  2.036  0.073  H16 A1B0P 40 
# 
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 
A1B0P C   C1  SING N N 1  
A1B0P C1  N   SING N N 2  
A1B0P S   N   SING N N 3  
A1B0P O   S   DOUB N N 4  
A1B0P C2  S   SING N N 5  
A1B0P O1  S   DOUB N N 6  
A1B0P N   C3  SING N N 7  
A1B0P C3  C4  SING N N 8  
A1B0P C4  C5  SING N N 9  
A1B0P C5  C6  SING N N 10 
A1B0P C1  C6  SING N N 11 
A1B0P C6  C7  SING N N 12 
A1B0P N1  C7  SING N N 13 
A1B0P N1  C8  SING N N 14 
A1B0P C8  C9  SING N N 15 
A1B0P C9  C10 SING N N 16 
A1B0P C10 C11 SING N N 17 
A1B0P C11 N1  SING N N 18 
A1B0P C7  O2  DOUB N N 19 
A1B0P C4  H11 SING N N 20 
A1B0P C4  H10 SING N N 21 
A1B0P C5  H13 SING N N 22 
A1B0P C5  H12 SING N N 23 
A1B0P C6  H1  SING N N 24 
A1B0P C8  H15 SING N N 25 
A1B0P C8  H14 SING N N 26 
A1B0P C10 H19 SING N N 27 
A1B0P C10 H18 SING N N 28 
A1B0P C   H3  SING N N 29 
A1B0P C   H4  SING N N 30 
A1B0P C   H2  SING N N 31 
A1B0P C1  H   SING N N 32 
A1B0P C11 H21 SING N N 33 
A1B0P C11 H20 SING N N 34 
A1B0P C2  H5  SING N N 35 
A1B0P C2  H7  SING N N 36 
A1B0P C2  H6  SING N N 37 
A1B0P C3  H9  SING N N 38 
A1B0P C3  H8  SING N N 39 
A1B0P C9  H17 SING N N 40 
A1B0P C9  H16 SING N N 41 
# 
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 
A1B0P SMILES           ACDLabs              14.52   "O=S(C)(=O)N1CCCC(C(=O)N2CCCC2)C1C"                                                                           
A1B0P InChI            InChI                1.06    "InChI=1S/C12H22N2O3S/c1-10-11(12(15)13-7-3-4-8-13)6-5-9-14(10)18(2,16)17/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1" 
A1B0P InChIKey         InChI                1.06    YDPJOGQGKXEOGX-GHMZBOCLSA-N                                                                                   
A1B0P SMILES_CANONICAL CACTVS               3.385   "C[C@@H]1[C@@H](CCCN1[S](C)(=O)=O)C(=O)N2CCCC2"                                                               
A1B0P SMILES           CACTVS               3.385   "C[CH]1[CH](CCCN1[S](C)(=O)=O)C(=O)N2CCCC2"                                                                   
A1B0P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1[C@@H](CCCN1S(=O)(=O)C)C(=O)N2CCCC2"                                                                 
A1B0P SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1C(CCCN1S(=O)(=O)C)C(=O)N2CCCC2"                                                                           
# 
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 
A1B0P "SYSTEMATIC NAME" ACDLabs              14.52   "[(2R,3R)-1-(methanesulfonyl)-2-methylpiperidin-3-yl](pyrrolidin-1-yl)methanone"     
A1B0P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{R},3~{R})-2-methyl-1-methylsulfonyl-piperidin-3-yl]-pyrrolidin-1-yl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B0P "Create component" 2025-03-16 RCSB 
A1B0P "Initial release"  2025-04-02 RCSB 
# 
