data_A1B09
# 
_chem_comp.id                                    A1B09 
_chem_comp.name                                  "1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_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                        235.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B09 
_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        7I36 
_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 
A1B09 C4  C1  C 0 1 Y N N N N N 6.215  12.841 25.408 3.582  2.018  0.121  C4  A1B09 1  
A1B09 C5  C2  C 0 1 Y N N N N N 7.060  13.691 24.718 2.296  1.841  -0.356 C5  A1B09 2  
A1B09 C6  C3  C 0 1 Y N N N N N 8.050  13.188 23.877 1.775  0.569  -0.486 C6  A1B09 3  
A1B09 C7  C4  C 0 1 N N N N N N 9.106  14.075 23.263 0.374  0.377  -1.005 C7  A1B09 4  
A1B09 C8  C5  C 0 1 N N N N N N 8.715  14.635 21.908 -0.580 0.260  0.155  C8  A1B09 5  
A1B09 C10 C6  C 0 1 N N N N N N 11.545 16.632 20.873 -4.051 -0.186 -1.157 C10 A1B09 6  
A1B09 O1  O1  O 0 1 N N N N N N 7.580  14.570 21.472 -0.163 0.325  1.292  O1  A1B09 7  
A1B09 N   N1  N 0 1 N N N N N N 9.693  15.276 21.242 -1.897 0.082  -0.070 N   A1B09 8  
A1B09 C12 C7  C 0 1 N N N N N N 9.424  15.973 19.978 -2.937 -0.048 0.967  C12 A1B09 9  
A1B09 C11 C8  C 0 1 N N R N N N 10.794 16.497 19.559 -4.249 0.390  0.270  C11 A1B09 10 
A1B09 O2  O2  O 0 1 N N N N N N 11.429 15.581 18.646 -5.387 -0.197 0.905  O2  A1B09 11 
A1B09 C9  C9  C 0 1 N N N N N N 11.099 15.407 21.652 -2.535 -0.014 -1.392 C9  A1B09 12 
A1B09 C1  C10 C 0 1 Y N N N N N 8.137  11.810 23.707 2.544  -0.533 -0.139 C1  A1B09 13 
A1B09 O   O3  O 0 1 N N N N N N 9.115  11.410 22.831 2.032  -1.786 -0.262 O   A1B09 14 
A1B09 C   C11 C 0 1 N N N N N N 9.420  10.030 22.744 2.877  -2.873 0.119  C   A1B09 15 
A1B09 C3  C12 C 0 1 Y N N N N N 6.329  11.485 25.254 4.352  0.921  0.462  C3  A1B09 16 
A1B09 C2  C13 C 0 1 Y N N N N N 7.275  10.958 24.387 3.834  -0.354 0.338  C2  A1B09 17 
A1B09 H6  H1  H 0 1 N N N N N N 5.464  13.247 26.069 3.988  3.013  0.223  H6  A1B09 18 
A1B09 H7  H2  H 0 1 N N N N N N 6.951  14.759 24.833 1.699  2.699  -0.626 H7  A1B09 19 
A1B09 H8  H3  H 0 1 N N N N N N 9.294  14.916 23.946 0.094  1.233  -1.620 H8  A1B09 20 
A1B09 H9  H4  H 0 1 N N N N N N 10.028 13.487 23.144 0.330  -0.531 -1.606 H9  A1B09 21 
A1B09 H12 H5  H 0 1 N N N N N N 11.262 17.557 21.396 -4.329 -1.239 -1.191 H12 A1B09 22 
A1B09 H13 H6  H 0 1 N N N N N N 12.633 16.621 20.709 -4.624 0.387  -1.887 H13 A1B09 23 
A1B09 H15 H7  H 0 1 N N N N N N 8.716  16.801 20.129 -3.012 -1.082 1.302  H15 A1B09 24 
A1B09 H16 H8  H 0 1 N N N N N N 9.022  15.279 19.225 -2.716 0.608  1.809  H16 A1B09 25 
A1B09 H   H9  H 0 1 N N N N N N 10.681 17.489 19.097 -4.335 1.476  0.245  H   A1B09 26 
A1B09 H14 H10 H 0 1 N N N N N N 10.923 15.532 17.843 -6.222 -0.031 0.447  H14 A1B09 27 
A1B09 H10 H11 H 0 1 N N N N N N 11.185 15.570 22.736 -2.143 -0.876 -1.931 H10 A1B09 28 
A1B09 H11 H12 H 0 1 N N N N N N 11.682 14.519 21.368 -2.349 0.898  -1.960 H11 A1B09 29 
A1B09 H2  H13 H 0 1 N N N N N N 10.218 9.876  22.003 2.348  -3.814 -0.027 H2  A1B09 30 
A1B09 H1  H14 H 0 1 N N N N N N 9.756  9.666  23.726 3.779  -2.864 -0.493 H1  A1B09 31 
A1B09 H3  H15 H 0 1 N N N N N N 8.522  9.475  22.435 3.151  -2.770 1.170  H3  A1B09 32 
A1B09 H5  H16 H 0 1 N N N N N N 5.680  10.824 25.809 5.356  1.061  0.834  H5  A1B09 33 
A1B09 H4  H17 H 0 1 N N N N N N 7.341  9.890  24.241 4.434  -1.210 0.609  H4  A1B09 34 
# 
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 
A1B09 C   O   SING N N 1  
A1B09 O   C1  SING N N 2  
A1B09 C1  C2  DOUB Y N 3  
A1B09 C2  C3  SING Y N 4  
A1B09 C3  C4  DOUB Y N 5  
A1B09 C4  C5  SING Y N 6  
A1B09 C5  C6  DOUB Y N 7  
A1B09 C1  C6  SING Y N 8  
A1B09 C6  C7  SING N N 9  
A1B09 C7  C8  SING N N 10 
A1B09 C8  O1  DOUB N N 11 
A1B09 N   C8  SING N N 12 
A1B09 N   C9  SING N N 13 
A1B09 C9  C10 SING N N 14 
A1B09 C10 C11 SING N N 15 
A1B09 O2  C11 SING N N 16 
A1B09 C11 C12 SING N N 17 
A1B09 C12 N   SING N N 18 
A1B09 C4  H6  SING N N 19 
A1B09 C5  H7  SING N N 20 
A1B09 C7  H8  SING N N 21 
A1B09 C7  H9  SING N N 22 
A1B09 C10 H12 SING N N 23 
A1B09 C10 H13 SING N N 24 
A1B09 C12 H15 SING N N 25 
A1B09 C12 H16 SING N N 26 
A1B09 C11 H   SING N N 27 
A1B09 O2  H14 SING N N 28 
A1B09 C9  H10 SING N N 29 
A1B09 C9  H11 SING N N 30 
A1B09 C   H2  SING N N 31 
A1B09 C   H1  SING N N 32 
A1B09 C   H3  SING N N 33 
A1B09 C3  H5  SING N N 34 
A1B09 C2  H4  SING N N 35 
# 
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 
A1B09 SMILES           ACDLabs              14.52   "OC1CCN(C1)C(=O)Cc1ccccc1OC"                                                                
A1B09 InChI            InChI                1.06    "InChI=1S/C13H17NO3/c1-17-12-5-3-2-4-10(12)8-13(16)14-7-6-11(15)9-14/h2-5,11,15H,6-9H2,1H3" 
A1B09 InChIKey         InChI                1.06    MYUHZHXRZFYTPE-UHFFFAOYSA-N                                                                 
A1B09 SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2CC[C@@H](O)C2"                                                           
A1B09 SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2CC[CH](O)C2"                                                             
A1B09 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CC[C@H](C2)O"                                                            
A1B09 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCC(C2)O"                                                                
# 
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 
A1B09 "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one"  
A1B09 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(2-methoxyphenyl)-1-[(3~{R})-3-oxidanylpyrrolidin-1-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 
A1B09 "Create component" 2025-03-19 RCSB 
A1B09 "Initial release"  2025-04-02 RCSB 
# 
