data_A1L2J
# 
_chem_comp.id                                    A1L2J 
_chem_comp.name                                  "~{N}-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-4-yl]carbonylphenyl]methanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 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                     2024-06-25 
_chem_comp.pdbx_modified_date                    2024-09-13 
_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                        401.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L2J 
_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        8ZYP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1L2J CAA C1  C 0 1 Y N N N N N 147.402 160.032 133.264 8.444  -0.615 1.239  CAA A1L2J 1  
A1L2J CAB C2  C 0 1 Y N N N N N 148.059 158.815 133.350 7.178  -0.114 1.501  CAB A1L2J 2  
A1L2J CAC C3  C 0 1 Y N N N N N 147.325 157.663 133.585 6.122  -0.496 0.696  CAC A1L2J 3  
A1L2J CAE C4  C 0 1 Y N N N N N 145.335 158.883 133.657 7.499  -1.817 -0.595 CAE A1L2J 4  
A1L2J CAF C5  C 0 1 Y N N N N N 146.025 160.063 133.422 8.601  -1.483 0.169  CAF A1L2J 5  
A1L2J CAG C6  C 0 1 N N N N N N 143.955 158.911 133.811 7.657  -2.764 -1.757 CAG A1L2J 6  
A1L2J CAH C7  C 0 1 N N N N N N 147.976 156.439 133.675 4.742  0.043  0.972  CAH A1L2J 7  
A1L2J CAI C8  C 0 1 N N N N N N 147.328 155.625 134.793 4.193  0.708  -0.291 CAI A1L2J 8  
A1L2J CAK C9  C 0 1 N N N N N N 145.268 154.722 135.601 1.900  0.144  0.244  CAK A1L2J 9  
A1L2J CAL C10 C 0 1 N N N N N N 143.816 154.502 135.276 0.549  0.730  0.661  CAL A1L2J 10 
A1L2J CAM C11 C 0 1 N N N N N N 143.740 153.656 134.042 0.020  1.628  -0.461 CAM A1L2J 11 
A1L2J CAN C12 C 0 1 N N N N N N 144.411 154.360 132.904 1.047  2.727  -0.752 CAN A1L2J 12 
A1L2J CAO C13 C 0 1 N N N N N N 145.843 154.589 133.267 2.383  2.082  -1.128 CAO A1L2J 13 
A1L2J CAP C14 C 0 1 N N N N N N 142.286 153.418 133.678 -1.281 2.256  -0.032 CAP A1L2J 14 
A1L2J CAQ C15 C 0 1 Y N N N N N 141.995 152.211 133.066 -2.542 1.531  -0.219 CAQ A1L2J 15 
A1L2J CAR C16 C 0 1 Y N N N N N 140.706 152.004 132.619 -2.539 0.252  -0.791 CAR A1L2J 16 
A1L2J CAS C17 C 0 1 Y N N N N N 140.375 150.816 131.998 -3.716 -0.420 -0.962 CAS A1L2J 17 
A1L2J CAT C18 C 0 1 Y N N N N N 141.314 149.810 131.852 -4.918 0.164  -0.570 CAT A1L2J 18 
A1L2J CAU C19 C 0 1 Y N N N N N 142.595 149.992 132.361 -4.925 1.436  -0.001 CAU A1L2J 19 
A1L2J CAV C20 C 0 1 Y N N N N N 142.942 151.199 132.957 -3.753 2.113  0.179  CAV A1L2J 20 
A1L2J CBB C21 C 0 1 N N N N N N 139.295 146.950 129.858 -6.696 -1.001 1.886  CBB A1L2J 21 
A1L2J NAD N1  N 0 1 Y N N N N N 145.995 157.723 133.736 6.308  -1.328 -0.310 NAD A1L2J 22 
A1L2J NAJ N2  N 0 1 N N N N N N 145.918 155.414 134.474 2.847  1.234  -0.023 NAJ A1L2J 23 
A1L2J NAW N3  N 0 1 N N N N N N 140.982 148.660 131.270 -6.112 -0.520 -0.752 NAW A1L2J 24 
A1L2J OAY O1  O 0 1 N N N N N N 138.435 148.593 131.811 -5.369 -2.619 0.231  OAY A1L2J 25 
A1L2J OAZ O2  O 0 1 N N N N N N 139.197 149.591 129.648 -7.768 -2.225 -0.228 OAZ A1L2J 26 
A1L2J OBA O3  O 0 1 N N N N N N 141.421 154.266 133.890 -1.285 3.362  0.468  OBA A1L2J 27 
A1L2J SAX S1  S 0 1 N N N N N N 139.461 148.502 130.688 -6.510 -1.773 0.255  SAX A1L2J 28 
A1L2J HAA H1  H 0 1 N N N N N N 147.954 160.941 133.077 9.288  -0.333 1.851  HAA A1L2J 29 
A1L2J HAB H2  H 0 1 N N N N N N 149.132 158.765 133.235 7.019  0.567  2.324  HAB A1L2J 30 
A1L2J HAF H3  H 0 1 N N N N N N 145.493 161.001 133.362 9.574  -1.886 -0.069 HAF A1L2J 31 
A1L2J HAG H4  H 0 1 N N N N N N 143.585 157.891 133.989 7.873  -2.195 -2.661 HAG A1L2J 32 
A1L2J HAH H5  H 0 1 N N N N N N 143.695 159.550 134.668 8.478  -3.452 -1.555 HAH A1L2J 33 
A1L2J HAI H6  H 0 1 N N N N N N 143.492 159.315 132.898 6.735  -3.328 -1.893 HAI A1L2J 34 
A1L2J HAK H7  H 0 1 N N N N N N 147.883 155.899 132.721 4.084  -0.775 1.267  HAK A1L2J 35 
A1L2J HAJ H8  H 0 1 N N N N N N 149.040 156.601 133.903 4.792  0.776  1.777  HAJ A1L2J 36 
A1L2J HAM H9  H 0 1 N N N N N N 147.835 154.653 134.883 4.850  1.526  -0.586 HAM A1L2J 37 
A1L2J HAL H10 H 0 1 N N N N N N 147.413 156.172 135.744 4.142  -0.025 -1.096 HAL A1L2J 38 
A1L2J HAO H11 H 0 1 N N N N N N 145.758 153.752 135.769 2.286  -0.485 1.046  HAO A1L2J 39 
A1L2J HAN H12 H 0 1 N N N N N N 145.353 155.338 136.509 1.773  -0.455 -0.658 HAN A1L2J 40 
A1L2J HAQ H13 H 0 1 N N N N N N 143.320 153.987 136.112 -0.158 -0.079 0.844  HAQ A1L2J 41 
A1L2J HAP H14 H 0 1 N N N N N N 143.323 155.469 135.096 0.673  1.318  1.571  HAP A1L2J 42 
A1L2J HAR H15 H 0 1 N N N N N N 144.234 152.690 134.224 -0.140 1.033  -1.359 HAR A1L2J 43 
A1L2J HAT H16 H 0 1 N N N N N N 143.916 155.325 132.721 0.695  3.344  -1.579 HAT A1L2J 44 
A1L2J HAS H17 H 0 1 N N N N N N 144.352 153.740 131.997 1.178  3.346  0.135  HAS A1L2J 45 
A1L2J HAU H18 H 0 1 N N N N N N 146.353 155.104 132.439 2.254  1.474  -2.023 HAU A1L2J 46 
A1L2J HAV H19 H 0 1 N N N N N N 146.332 153.622 133.454 3.121  2.861  -1.322 HAV A1L2J 47 
A1L2J HAW H20 H 0 1 N N N N N N 139.957 152.770 132.755 -1.608 -0.202 -1.095 HAW A1L2J 48 
A1L2J HAX H21 H 0 1 N N N N N N 139.373 150.670 131.622 -3.714 -1.406 -1.403 HAX A1L2J 49 
A1L2J HAY H22 H 0 1 N N N N N N 143.321 149.195 132.293 -5.860 1.886  0.302  HAY A1L2J 50 
A1L2J HAZ H23 H 0 1 N N N N N N 143.943 151.350 133.334 -3.760 3.097  0.625  HAZ A1L2J 51 
A1L2J HBD H24 H 0 1 N N N N N N 138.271 146.849 129.469 -7.539 -0.311 1.868  HBD A1L2J 52 
A1L2J HBC H25 H 0 1 N N N N N N 140.010 146.902 129.024 -6.874 -1.773 2.635  HBC A1L2J 53 
A1L2J HBB H26 H 0 1 N N N N N N 139.501 146.133 130.565 -5.785 -0.456 2.136  HBB A1L2J 54 
A1L2J HBF H28 H 0 1 N N N N N N 141.609 148.523 130.503 -6.714 -0.264 -1.469 HBF A1L2J 55 
# 
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 
A1L2J CAE CAG SING N N 1  
A1L2J CAE NAD DOUB Y N 2  
A1L2J CAE CAF SING Y N 3  
A1L2J CAC NAD SING Y N 4  
A1L2J CAF CAA DOUB Y N 5  
A1L2J CAA CAB SING Y N 6  
A1L2J CAC CAB DOUB Y N 7  
A1L2J CAC CAH SING N N 8  
A1L2J CAH CAI SING N N 9  
A1L2J NAJ CAI SING N N 10 
A1L2J NAJ CAO SING N N 11 
A1L2J NAJ CAK SING N N 12 
A1L2J CAO CAN SING N N 13 
A1L2J CAM CAN SING N N 14 
A1L2J CAK CAL SING N N 15 
A1L2J CAM CAL SING N N 16 
A1L2J CAM CAP SING N N 17 
A1L2J CAP OBA DOUB N N 18 
A1L2J CAQ CAP SING N N 19 
A1L2J CAQ CAV SING Y N 20 
A1L2J CAQ CAR DOUB Y N 21 
A1L2J CAV CAU DOUB Y N 22 
A1L2J CAT CAU SING Y N 23 
A1L2J CAR CAS SING Y N 24 
A1L2J CAT CAS DOUB Y N 25 
A1L2J CAT NAW SING N N 26 
A1L2J SAX NAW SING N N 27 
A1L2J SAX OAZ DOUB N N 28 
A1L2J SAX OAY DOUB N N 29 
A1L2J SAX CBB SING N N 30 
A1L2J CAA HAA SING N N 31 
A1L2J CAB HAB SING N N 32 
A1L2J CAF HAF SING N N 33 
A1L2J CAG HAG SING N N 34 
A1L2J CAG HAH SING N N 35 
A1L2J CAG HAI SING N N 36 
A1L2J CAH HAK SING N N 37 
A1L2J CAH HAJ SING N N 38 
A1L2J CAI HAM SING N N 39 
A1L2J CAI HAL SING N N 40 
A1L2J CAK HAO SING N N 41 
A1L2J CAK HAN SING N N 42 
A1L2J CAL HAQ SING N N 43 
A1L2J CAL HAP SING N N 44 
A1L2J CAM HAR SING N N 45 
A1L2J CAN HAT SING N N 46 
A1L2J CAN HAS SING N N 47 
A1L2J CAO HAU SING N N 48 
A1L2J CAO HAV SING N N 49 
A1L2J CAR HAW SING N N 50 
A1L2J CAS HAX SING N N 51 
A1L2J CAU HAY SING N N 52 
A1L2J CAV HAZ SING N N 53 
A1L2J CBB HBD SING N N 54 
A1L2J CBB HBC SING N N 55 
A1L2J CBB HBB SING N N 56 
A1L2J NAW HBF SING N N 57 
# 
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 
A1L2J InChI            InChI                1.06  "InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3" 
A1L2J InChIKey         InChI                1.06  SRUISGSHWFJION-UHFFFAOYSA-N                                                                                                           
A1L2J SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(CCN2CCC(CC2)C(=O)c3ccc(N[S](C)(=O)=O)cc3)n1"                                                                                 
A1L2J SMILES           CACTVS               3.385 "Cc1cccc(CCN2CCC(CC2)C(=O)c3ccc(N[S](C)(=O)=O)cc3)n1"                                                                                 
A1L2J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)CCN2CCC(CC2)C(=O)c3ccc(cc3)NS(=O)(=O)C"                                                                                   
A1L2J SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)CCN2CCC(CC2)C(=O)c3ccc(cc3)NS(=O)(=O)C"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1L2J 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-4-yl]carbonylphenyl]methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L2J "Create component" 2024-06-25 PDBJ 
A1L2J "Initial release"  2024-09-18 RCSB 
# 
