data_A1BS8
# 
_chem_comp.id                                    A1BS8 
_chem_comp.name                                  "1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methoxypyridin-3-yl)ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H22 N2 O3" 
_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                        278.347 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BS8 
_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        7HYV 
_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 
A1BS8 N1  N1  N 0 1 N N N N N N 10.516 14.672 22.685 1.074  0.994  -0.484 N1  A1BS8 1  
A1BS8 C4  C1  C 0 1 Y N N N N N 8.415  11.971 25.791 -3.328 0.538  -1.590 C4  A1BS8 2  
A1BS8 C5  C2  C 0 1 Y N N N N N 9.358  11.808 24.798 -2.619 0.492  -0.407 C5  A1BS8 3  
A1BS8 C6  C3  C 0 1 N N N N N N 10.264 12.929 24.350 -1.367 1.312  -0.235 C6  A1BS8 4  
A1BS8 C7  C4  C 0 1 N N N N N N 9.765  13.631 23.099 -0.164 0.467  -0.568 C7  A1BS8 5  
A1BS8 C8  C5  C 0 1 N N N N N N 11.772 15.117 23.307 1.266  2.391  -0.071 C8  A1BS8 6  
A1BS8 C10 C6  C 0 1 N N N N N N 12.685 15.373 20.982 3.540  1.710  0.702  C10 A1BS8 7  
A1BS8 C13 C7  C 0 1 N N N N N N 11.891 15.137 17.986 4.232  -1.971 -0.185 C13 A1BS8 8  
A1BS8 O1  O1  O 0 1 N N N N N N 8.771  13.262 22.487 -0.310 -0.687 -0.911 O1  A1BS8 9  
A1BS8 C14 C8  C 0 1 N N N N N N 10.229 15.359 21.424 2.257  0.181  -0.800 C14 A1BS8 10 
A1BS8 C11 C9  C 0 1 N N R N N N 11.307 15.017 20.401 3.229  0.246  0.382  C11 A1BS8 11 
A1BS8 C12 C10 C 0 1 N N N N N N 11.040 15.736 19.081 4.523  -0.482 0.013  C12 A1BS8 12 
A1BS8 O2  O2  O 0 1 N N N N N N 11.471 15.634 16.724 5.441  -2.650 -0.530 O2  A1BS8 13 
A1BS8 C9  C11 C 0 1 N N N N N N 12.929 14.791 22.378 2.252  2.426  1.102  C9  A1BS8 14 
A1BS8 C1  C12 C 0 1 Y N N N N N 9.465  10.530 24.248 -3.077 -0.322 0.626  C1  A1BS8 15 
A1BS8 O   O3  O 0 1 N N N N N N 10.418 10.393 23.269 -2.408 -0.394 1.804  O   A1BS8 16 
A1BS8 C   C13 C 0 1 N N N N N N 10.762 9.071  22.836 -2.951 -1.255 2.807  C   A1BS8 17 
A1BS8 N   N2  N 0 1 Y N N N N N 7.605  11.012 26.244 -4.430 -0.172 -1.746 N   A1BS8 18 
A1BS8 C3  C14 C 0 1 Y N N N N N 7.730  9.807  25.688 -4.898 -0.951 -0.790 C3  A1BS8 19 
A1BS8 C2  C15 C 0 1 Y N N N N N 8.643  9.510  24.696 -4.240 -1.060 0.419  C2  A1BS8 20 
A1BS8 H6  H1  H 0 1 N N N N N N 8.325  12.951 26.237 -2.980 1.167  -2.396 H6  A1BS8 21 
A1BS8 H7  H2  H 0 1 N N N N N N 10.335 13.668 25.162 -1.401 2.173  -0.903 H7  A1BS8 22 
A1BS8 H8  H3  H 0 1 N N N N N N 11.261 12.513 24.144 -1.295 1.655  0.797  H8  A1BS8 23 
A1BS8 H9  H4  H 0 1 N N N N N N 11.733 16.203 23.480 1.669  2.967  -0.904 H9  A1BS8 24 
A1BS8 H10 H5  H 0 1 N N N N N N 11.912 14.598 24.266 0.312  2.814  0.242  H10 A1BS8 25 
A1BS8 H13 H6  H 0 1 N N N N N N 12.765 16.468 21.043 4.251  1.759  1.527  H13 A1BS8 26 
A1BS8 H14 H7  H 0 1 N N N N N N 13.459 14.986 20.303 3.970  2.191  -0.177 H14 A1BS8 27 
A1BS8 H17 H8  H 0 1 N N N N N N 12.944 15.407 18.153 3.831  -2.388 0.738  H17 A1BS8 28 
A1BS8 H18 H9  H 0 1 N N N N N N 11.787 14.042 18.000 3.504  -2.095 -0.987 H18 A1BS8 29 
A1BS8 H20 H10 H 0 1 N N N N N N 10.216 16.446 21.593 1.955  -0.853 -0.968 H20 A1BS8 30 
A1BS8 H21 H11 H 0 1 N N N N N N 9.248  15.035 21.045 2.740  0.571  -1.695 H21 A1BS8 31 
A1BS8 H   H12 H 0 1 N N N N N N 11.280 13.933 20.217 2.780  -0.229 1.254  H   A1BS8 32 
A1BS8 H16 H13 H 0 1 N N N N N N 9.978  15.629 18.816 5.251  -0.357 0.814  H16 A1BS8 33 
A1BS8 H15 H14 H 0 1 N N N N N N 11.285 16.803 19.191 4.924  -0.064 -0.910 H15 A1BS8 34 
A1BS8 H19 H15 H 0 1 N N N N N N 12.009 15.255 16.039 5.331  -3.601 -0.671 H19 A1BS8 35 
A1BS8 H11 H16 H 0 1 N N N N N N 13.855 15.219 22.791 2.478  3.461  1.356  H11 A1BS8 36 
A1BS8 H12 H17 H 0 1 N N N N N N 13.033 13.699 22.300 1.810  1.927  1.964  H12 A1BS8 37 
A1BS8 H2  H18 H 0 1 N N N N N N 11.533 9.130  22.054 -3.958 -0.926 3.062  H2  A1BS8 38 
A1BS8 H1  H19 H 0 1 N N N N N N 11.148 8.495  23.690 -2.988 -2.277 2.428  H1  A1BS8 39 
A1BS8 H3  H20 H 0 1 N N N N N N 9.868  8.573  22.432 -2.321 -1.220 3.696  H3  A1BS8 40 
A1BS8 H5  H21 H 0 1 N N N N N N 7.079  9.017  26.034 -5.803 -1.516 -0.957 H5  A1BS8 41 
A1BS8 H4  H22 H 0 1 N N N N N N 8.714  8.515  24.283 -4.626 -1.703 1.196  H4  A1BS8 42 
# 
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 
A1BS8 C   O   SING N N 1  
A1BS8 O   C1  SING N N 2  
A1BS8 C1  C2  DOUB Y N 3  
A1BS8 C2  C3  SING Y N 4  
A1BS8 C3  N   DOUB Y N 5  
A1BS8 N   C4  SING Y N 6  
A1BS8 C4  C5  DOUB Y N 7  
A1BS8 C1  C5  SING Y N 8  
A1BS8 C5  C6  SING N N 9  
A1BS8 C6  C7  SING N N 10 
A1BS8 C7  O1  DOUB N N 11 
A1BS8 N1  C7  SING N N 12 
A1BS8 N1  C8  SING N N 13 
A1BS8 C8  C9  SING N N 14 
A1BS8 C9  C10 SING N N 15 
A1BS8 C10 C11 SING N N 16 
A1BS8 C12 C11 SING N N 17 
A1BS8 C13 C12 SING N N 18 
A1BS8 O2  C13 SING N N 19 
A1BS8 C11 C14 SING N N 20 
A1BS8 C14 N1  SING N N 21 
A1BS8 C4  H6  SING N N 22 
A1BS8 C6  H7  SING N N 23 
A1BS8 C6  H8  SING N N 24 
A1BS8 C8  H9  SING N N 25 
A1BS8 C8  H10 SING N N 26 
A1BS8 C10 H13 SING N N 27 
A1BS8 C10 H14 SING N N 28 
A1BS8 C13 H17 SING N N 29 
A1BS8 C13 H18 SING N N 30 
A1BS8 C14 H20 SING N N 31 
A1BS8 C14 H21 SING N N 32 
A1BS8 C11 H   SING N N 33 
A1BS8 C12 H16 SING N N 34 
A1BS8 C12 H15 SING N N 35 
A1BS8 O2  H19 SING N N 36 
A1BS8 C9  H11 SING N N 37 
A1BS8 C9  H12 SING N N 38 
A1BS8 C   H2  SING N N 39 
A1BS8 C   H1  SING N N 40 
A1BS8 C   H3  SING N N 41 
A1BS8 C3  H5  SING N N 42 
A1BS8 C2  H4  SING N N 43 
# 
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 
A1BS8 SMILES           ACDLabs              14.52   "O=C(Cc1cnccc1OC)N1CCCC(CCO)C1"                                                                                              
A1BS8 InChI            InChI                1.06    "InChI=1S/C15H22N2O3/c1-20-14-4-6-16-10-13(14)9-15(19)17-7-2-3-12(11-17)5-8-18/h4,6,10,12,18H,2-3,5,7-9,11H2,1H3/t12-/m1/s1" 
A1BS8 InChIKey         InChI                1.06    ZXLDVMYOYPVIJI-GFCCVEGCSA-N                                                                                                  
A1BS8 SMILES_CANONICAL CACTVS               3.385   "COc1ccncc1CC(=O)N2CCC[C@H](CCO)C2"                                                                                          
A1BS8 SMILES           CACTVS               3.385   "COc1ccncc1CC(=O)N2CCC[CH](CCO)C2"                                                                                           
A1BS8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccncc1CC(=O)N2CCC[C@@H](C2)CCO"                                                                                         
A1BS8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccncc1CC(=O)N2CCCC(C2)CCO"                                                                                              
# 
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 
A1BS8 "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methoxypyridin-3-yl)ethan-1-one" 
A1BS8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(3~{R})-3-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methoxypyridin-3-yl)ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BS8 "Create component" 2025-01-15 RCSB 
A1BS8 "Initial release"  2025-02-26 RCSB 
# 
