data_A1L7S
# 
_chem_comp.id                                    A1L7S 
_chem_comp.name                                  "5-[(2~{S})-1-cyclohexylsulfonylpiperidin-2-yl]-3-[3-(3,4-dimethoxyphenyl)propyl]-1,2,4-oxadiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H35 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-21 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        477.617 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L7S 
_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        9LYG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L7S C1  C1  C 0 1 N N S N N N -15.057 -14.129 15.729 -2.952 2.109  -0.079 C1  A1L7S 1  
A1L7S C3  C2  C 0 1 Y N N N N N -16.310 -14.123 14.981 -1.905 1.421  0.758  C3  A1L7S 2  
A1L7S C12 C3  C 0 1 Y N N N N N -21.586 -11.177 14.140 4.691  0.103  1.216  C12 A1L7S 3  
A1L7S C13 C4  C 0 1 N N N N N N -14.038 -13.141 15.206 -4.118 2.549  0.811  C13 A1L7S 4  
A1L7S C14 C5  C 0 1 N N N N N N -13.473 -13.662 13.871 -5.235 3.121  -0.064 C14 A1L7S 5  
A1L7S C15 C6  C 0 1 N N N N N N -12.811 -15.008 14.086 -5.740 2.040  -1.022 C15 A1L7S 6  
A1L7S C16 C7  C 0 1 N N N N N N -13.824 -16.031 14.587 -4.593 1.594  -1.933 C16 A1L7S 7  
A1L7S C17 C8  C 0 1 Y N N N N N -21.204 -10.181 13.260 5.035  -1.236 1.209  C17 A1L7S 8  
A1L7S C18 C9  C 0 1 Y N N N N N -20.967 -8.893  13.710 5.998  -1.701 0.332  C18 A1L7S 9  
A1L7S C19 C10 C 0 1 Y N N N N N -21.113 -8.613  15.075 6.620  -0.825 -0.542 C19 A1L7S 10 
A1L7S C25 C11 C 0 1 N N N N N N -15.825 -17.332 17.291 -3.602 -1.367 -0.078 C25 A1L7S 11 
A1L7S C26 C12 C 0 1 N N N N N N -15.965 -17.994 18.675 -2.952 -2.752 -0.071 C26 A1L7S 12 
A1L7S C27 C13 C 0 1 N N N N N N -17.230 -18.837 18.696 -3.656 -3.641 0.956  C27 A1L7S 13 
A1L7S C28 C14 C 0 1 N N N N N N -17.094 -19.933 17.653 -5.135 -3.773 0.587  C28 A1L7S 14 
A1L7S C29 C15 C 0 1 N N N N N N -17.009 -19.334 16.248 -5.785 -2.388 0.580  C29 A1L7S 15 
A1L7S O24 O1  O 0 1 N N N N N N -14.653 -15.283 18.306 -1.405 -0.119 -0.936 O24 A1L7S 16 
A1L7S S22 S1  S 0 1 N N N N N N -14.489 -16.276 17.231 -2.766 -0.314 -1.295 S22 A1L7S 17 
A1L7S O23 O2  O 0 1 N N N N N N -13.258 -17.014 17.337 -3.128 -0.695 -2.616 O23 A1L7S 18 
A1L7S C30 C16 C 0 1 N N N N N N -15.801 -18.396 16.170 -5.080 -1.500 -0.447 C30 A1L7S 19 
A1L7S N2  N1  N 0 1 N N N N N N -14.460 -15.459 15.799 -3.459 1.177  -1.096 N2  A1L7S 20 
A1L7S O6  O3  O 0 1 Y N N N N N -16.839 -15.297 14.567 -1.980 0.190  1.274  O6  A1L7S 21 
A1L7S N7  N2  N 0 1 Y N N N N N -18.008 -15.043 13.967 -0.968 -0.058 1.895  N7  A1L7S 22 
A1L7S C8  C17 C 0 1 Y N N N N N -18.160 -13.709 14.009 -0.153 0.953  1.850  C8  A1L7S 23 
A1L7S N5  N3  N 0 1 Y N N N N N -17.111 -13.137 14.651 -0.743 1.913  1.115  N5  A1L7S 24 
A1L7S C9  C18 C 0 1 N N N N N N -19.327 -12.937 13.460 1.205  1.034  2.497  C9  A1L7S 25 
A1L7S C10 C19 C 0 1 N N N N N N -20.648 -13.474 14.014 2.266  0.524  1.521  C10 A1L7S 26 
A1L7S C11 C20 C 0 1 N N N N N N -21.811 -12.581 13.608 3.646  0.605  2.178  C11 A1L7S 27 
A1L7S C21 C21 C 0 1 Y N N N N N -21.734 -10.886 15.500 5.308  0.983  0.346  C21 A1L7S 28 
A1L7S C20 C22 C 0 1 Y N N N N N -21.513 -9.594  15.948 6.274  0.523  -0.535 C20 A1L7S 29 
A1L7S O33 O4  O 0 1 N N N N N N -21.647 -9.250  17.270 6.882  1.387  -1.390 O33 A1L7S 30 
A1L7S C34 C23 C 0 1 N N N N N N -22.117 -10.225 18.195 6.477  2.756  -1.327 C34 A1L7S 31 
A1L7S O31 O5  O 0 1 N N N N N N -20.891 -7.371  15.582 7.568  -1.280 -1.404 O31 A1L7S 32 
A1L7S C32 C24 C 0 1 N N N N N N -20.371 -6.321  14.787 7.873  -2.676 -1.355 C32 A1L7S 33 
A1L7S H1  H1  H 0 1 N N N N N N -15.291 -13.823 16.759 -2.516 2.980  -0.567 H1  A1L7S 34 
A1L7S H2  H2  H 0 1 N N N N N N -13.221 -13.033 15.935 -4.496 1.691  1.367  H2  A1L7S 35 
A1L7S H3  H3  H 0 1 N N N N N N -14.519 -12.165 15.047 -3.775 3.312  1.509  H3  A1L7S 36 
A1L7S H4  H4  H 0 1 N N N N N N -12.731 -12.948 13.484 -6.056 3.458  0.569  H4  A1L7S 37 
A1L7S H5  H5  H 0 1 N N N N N N -14.292 -13.769 13.145 -4.851 3.964  -0.638 H5  A1L7S 38 
A1L7S H6  H6  H 0 1 N N N N N N -12.385 -15.357 13.134 -6.102 1.186  -0.449 H6  A1L7S 39 
A1L7S H7  H7  H 0 1 N N N N N N -12.008 -14.901 14.830 -6.552 2.441  -1.629 H7  A1L7S 40 
A1L7S H8  H8  H 0 1 N N N N N N -14.585 -16.218 13.815 -4.919 0.756  -2.549 H8  A1L7S 41 
A1L7S H9  H9  H 0 1 N N N N N N -13.316 -16.974 14.837 -4.290 2.423  -2.572 H9  A1L7S 42 
A1L7S H10 H10 H 0 1 N N N N N N -21.089 -10.410 12.211 4.550  -1.921 1.889  H10 A1L7S 43 
A1L7S H11 H11 H 0 1 N N N N N N -20.674 -8.116  13.019 6.265  -2.748 0.329  H11 A1L7S 44 
A1L7S H12 H12 H 0 1 N N N N N N -16.713 -16.703 17.132 -3.513 -0.919 0.912  H12 A1L7S 45 
A1L7S H13 H13 H 0 1 N N N N N N -15.092 -18.635 18.867 -3.040 -3.200 -1.060 H13 A1L7S 46 
A1L7S H14 H14 H 0 1 N N N N N N -16.027 -17.217 19.451 -1.898 -2.658 0.193  H14 A1L7S 47 
A1L7S H15 H15 H 0 1 N N N N N N -18.100 -18.207 18.461 -3.193 -4.628 0.961  H15 A1L7S 48 
A1L7S H16 H16 H 0 1 N N N N N N -17.361 -19.286 19.692 -3.568 -3.193 1.946  H16 A1L7S 49 
A1L7S H17 H17 H 0 1 N N N N N N -17.969 -20.597 17.710 -5.224 -4.221 -0.403 H17 A1L7S 50 
A1L7S H18 H18 H 0 1 N N N N N N -16.181 -20.512 17.855 -5.637 -4.406 1.319  H18 A1L7S 51 
A1L7S H19 H19 H 0 1 N N N N N N -17.928 -18.769 16.033 -6.839 -2.483 0.317  H19 A1L7S 52 
A1L7S H20 H20 H 0 1 N N N N N N -16.895 -20.142 15.510 -5.696 -1.940 1.569  H20 A1L7S 53 
A1L7S H21 H21 H 0 1 N N N N N N -14.881 -18.992 16.265 -5.543 -0.513 -0.452 H21 A1L7S 54 
A1L7S H22 H22 H 0 1 N N N N N N -15.809 -17.886 15.195 -5.169 -1.948 -1.437 H22 A1L7S 55 
A1L7S H23 H23 H 0 1 N N N N N N -19.223 -11.879 13.741 1.421  2.069  2.760  H23 A1L7S 56 
A1L7S H24 H24 H 0 1 N N N N N N -19.334 -13.026 12.364 1.215  0.420  3.398  H24 A1L7S 57 
A1L7S H25 H25 H 0 1 N N N N N N -20.818 -14.487 13.621 2.050  -0.512 1.257  H25 A1L7S 58 
A1L7S H26 H26 H 0 1 N N N N N N -20.589 -13.512 15.112 2.256  1.137  0.620  H26 A1L7S 59 
A1L7S H27 H27 H 0 1 N N N N N N -21.882 -12.549 12.511 3.656  -0.008 3.079  H27 A1L7S 60 
A1L7S H28 H28 H 0 1 N N N N N N -22.745 -12.985 14.025 3.862  1.641  2.441  H28 A1L7S 61 
A1L7S H29 H29 H 0 1 N N N N N N -22.018 -11.662 16.195 5.038  2.028  0.354  H29 A1L7S 62 
A1L7S H30 H30 H 0 1 N N N N N N -22.164 -9.784  19.202 7.038  3.336  -2.060 H30 A1L7S 63 
A1L7S H31 H31 H 0 1 N N N N N N -23.121 -10.561 17.895 5.411  2.830  -1.545 H31 A1L7S 64 
A1L7S H32 H32 H 0 1 N N N N N N -21.430 -11.084 18.203 6.671  3.147  -0.329 H32 A1L7S 65 
A1L7S H33 H33 H 0 1 N N N N N N -20.274 -5.411  15.398 6.974  -3.252 -1.576 H33 A1L7S 66 
A1L7S H34 H34 H 0 1 N N N N N N -19.383 -6.610  14.399 8.642  -2.906 -2.092 H34 A1L7S 67 
A1L7S H35 H35 H 0 1 N N N N N N -21.052 -6.126  13.946 8.234  -2.934 -0.360 H35 A1L7S 68 
# 
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 
A1L7S C17 C18 DOUB Y N 1  
A1L7S C17 C12 SING Y N 2  
A1L7S C9  C8  SING N N 3  
A1L7S C9  C10 SING N N 4  
A1L7S C11 C10 SING N N 5  
A1L7S C11 C12 SING N N 6  
A1L7S C18 C19 SING Y N 7  
A1L7S C14 C15 SING N N 8  
A1L7S C14 C13 SING N N 9  
A1L7S N7  C8  DOUB Y N 10 
A1L7S N7  O6  SING Y N 11 
A1L7S C8  N5  SING Y N 12 
A1L7S C15 C16 SING N N 13 
A1L7S C12 C21 DOUB Y N 14 
A1L7S O6  C3  SING Y N 15 
A1L7S C16 N2  SING N N 16 
A1L7S N5  C3  DOUB Y N 17 
A1L7S C32 O31 SING N N 18 
A1L7S C3  C1  SING N N 19 
A1L7S C19 O31 SING N N 20 
A1L7S C19 C20 DOUB Y N 21 
A1L7S C13 C1  SING N N 22 
A1L7S C21 C20 SING Y N 23 
A1L7S C1  N2  SING N N 24 
A1L7S N2  S22 SING N N 25 
A1L7S C20 O33 SING N N 26 
A1L7S C30 C29 SING N N 27 
A1L7S C30 C25 SING N N 28 
A1L7S C29 C28 SING N N 29 
A1L7S S22 C25 SING N N 30 
A1L7S S22 O23 DOUB N N 31 
A1L7S S22 O24 DOUB N N 32 
A1L7S O33 C34 SING N N 33 
A1L7S C25 C26 SING N N 34 
A1L7S C28 C27 SING N N 35 
A1L7S C26 C27 SING N N 36 
A1L7S C1  H1  SING N N 37 
A1L7S C13 H2  SING N N 38 
A1L7S C13 H3  SING N N 39 
A1L7S C14 H4  SING N N 40 
A1L7S C14 H5  SING N N 41 
A1L7S C15 H6  SING N N 42 
A1L7S C15 H7  SING N N 43 
A1L7S C16 H8  SING N N 44 
A1L7S C16 H9  SING N N 45 
A1L7S C17 H10 SING N N 46 
A1L7S C18 H11 SING N N 47 
A1L7S C25 H12 SING N N 48 
A1L7S C26 H13 SING N N 49 
A1L7S C26 H14 SING N N 50 
A1L7S C27 H15 SING N N 51 
A1L7S C27 H16 SING N N 52 
A1L7S C28 H17 SING N N 53 
A1L7S C28 H18 SING N N 54 
A1L7S C29 H19 SING N N 55 
A1L7S C29 H20 SING N N 56 
A1L7S C30 H21 SING N N 57 
A1L7S C30 H22 SING N N 58 
A1L7S C9  H23 SING N N 59 
A1L7S C9  H24 SING N N 60 
A1L7S C10 H25 SING N N 61 
A1L7S C10 H26 SING N N 62 
A1L7S C11 H27 SING N N 63 
A1L7S C11 H28 SING N N 64 
A1L7S C21 H29 SING N N 65 
A1L7S C34 H30 SING N N 66 
A1L7S C34 H31 SING N N 67 
A1L7S C34 H32 SING N N 68 
A1L7S C32 H33 SING N N 69 
A1L7S C32 H34 SING N N 70 
A1L7S C32 H35 SING N N 71 
# 
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 
A1L7S InChI            InChI                1.06  "InChI=1S/C24H35N3O5S/c1-30-21-15-14-18(17-22(21)31-2)9-8-13-23-25-24(32-26-23)20-12-6-7-16-27(20)33(28,29)19-10-4-3-5-11-19/h14-15,17,19-20H,3-13,16H2,1-2H3/t20-/m0/s1" 
A1L7S InChIKey         InChI                1.06  RPFKIQSMYIANNB-FQEVSTJZSA-N                                                                                                                                               
A1L7S SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CCCc2noc(n2)[C@@H]3CCCCN3[S](=O)(=O)C4CCCCC4)cc1OC"                                                                                                              
A1L7S SMILES           CACTVS               3.385 "COc1ccc(CCCc2noc(n2)[CH]3CCCCN3[S](=O)(=O)C4CCCCC4)cc1OC"                                                                                                                
A1L7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)CCCc2nc(on2)[C@@H]3CCCCN3S(=O)(=O)C4CCCCC4"                                                                                                                
A1L7S SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)CCCc2nc(on2)C3CCCCN3S(=O)(=O)C4CCCCC4"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1L7S 
_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        "5-[(2~{S})-1-cyclohexylsulfonylpiperidin-2-yl]-3-[3-(3,4-dimethoxyphenyl)propyl]-1,2,4-oxadiazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L7S "Create component" 2025-02-21 PDBJ 
A1L7S "Initial release"  2025-03-26 RCSB 
# 
