data_A1BP2
# 
_chem_comp.id                                    A1BP2 
_chem_comp.name                                  "(3S,4R)-1-[(2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        276.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BP2 
_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        7HVY 
_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 
A1BP2 N1  N1  N 0 1 N N N N N N 10.597 15.590 17.380 -4.401 0.340  -2.382 N1  A1BP2 1  
A1BP2 C4  C1  C 0 1 Y N N N N N 5.485  12.580 25.444 4.497  1.882  0.322  C4  A1BP2 2  
A1BP2 C5  C2  C 0 1 Y N N N N N 6.198  13.571 24.791 3.140  1.872  0.055  C5  A1BP2 3  
A1BP2 C6  C3  C 0 1 Y N N N N N 7.227  13.247 23.909 2.517  0.699  -0.324 C6  A1BP2 4  
A1BP2 C7  C4  C 0 1 N N N N N N 8.117  14.308 23.308 1.039  0.690  -0.615 C7  A1BP2 5  
A1BP2 C8  C5  C 0 1 N N N N N N 7.800  14.563 21.847 0.287  0.266  0.620  C8  A1BP2 6  
A1BP2 C10 C6  C 0 1 N N R N N N 9.724  16.478 19.456 -3.216 -0.324 -0.315 C10 A1BP2 7  
A1BP2 C13 C7  C 0 1 N N N N N N 11.908 17.052 20.676 -4.162 -1.369 1.793  C13 A1BP2 8  
A1BP2 O2  O1  O 0 1 N N N N N N 9.609  17.625 17.382 -5.309 0.763  -0.402 O2  A1BP2 9  
A1BP2 C11 C8  C 0 1 N N N N N N 9.976  16.609 17.978 -4.384 0.299  -1.035 C11 A1BP2 10 
A1BP2 C9  C9  C 0 1 N N N N N N 8.522  15.596 19.767 -1.916 0.480  -0.567 C9  A1BP2 11 
A1BP2 C12 C10 C 0 1 N N R N N N 10.845 15.990 20.401 -3.374 -0.188 1.223  C12 A1BP2 12 
A1BP2 C14 C11 C 0 1 N N N N N N 10.081 15.570 21.652 -1.914 -0.213 1.724  C14 A1BP2 13 
A1BP2 N   N2  N 0 1 N N N N N N 8.762  15.178 21.145 -1.058 0.185  0.595  N   A1BP2 14 
A1BP2 O1  O2  O 0 1 N N N N N N 6.726  14.270 21.356 0.892  -0.001 1.637  O1  A1BP2 15 
A1BP2 C1  C12 C 0 1 Y N N N N N 7.488  11.906 23.655 3.255  -0.470 -0.438 C1  A1BP2 16 
A1BP2 O   O3  O 0 1 N N N N N N 8.421  11.688 22.676 2.644  -1.627 -0.807 O   A1BP2 17 
A1BP2 C   C13 C 0 1 N N N N N N 9.385  10.652 22.865 3.465  -2.794 -0.898 C   A1BP2 18 
A1BP2 C3  C14 C 0 1 Y N N N N N 5.775  11.259 25.209 5.235  0.719  0.203  C3  A1BP2 19 
A1BP2 C2  C15 C 0 1 Y N N N N N 6.770  10.908 24.303 4.616  -0.458 -0.171 C2  A1BP2 20 
A1BP2 H14 H1  H 0 1 N N N N N N 10.787 15.627 16.399 -3.662 -0.032 -2.888 H14 A1BP2 21 
A1BP2 H13 H2  H 0 1 N N N N N N 10.872 14.790 17.913 -5.155 0.737  -2.845 H13 A1BP2 22 
A1BP2 H7  H3  H 0 1 N N N N N N 4.701  12.846 26.138 4.981  2.800  0.619  H7  A1BP2 23 
A1BP2 H8  H4  H 0 1 N N N N N N 5.954  14.608 24.967 2.566  2.783  0.145  H8  A1BP2 24 
A1BP2 H9  H5  H 0 1 N N N N N N 7.980  15.244 23.869 0.720  1.689  -0.910 H9  A1BP2 25 
A1BP2 H10 H6  H 0 1 N N N N N N 9.164  13.981 23.391 0.832  -0.011 -1.424 H10 A1BP2 26 
A1BP2 H   H7  H 0 1 N N N N N N 9.457  17.485 19.809 -3.092 -1.368 -0.604 H   A1BP2 27 
A1BP2 H15 H8  H 0 1 N N N N N N 12.672 16.640 21.352 -3.635 -2.297 1.574  H15 A1BP2 28 
A1BP2 H16 H9  H 0 1 N N N N N N 12.380 17.352 19.729 -4.261 -1.253 2.872  H16 A1BP2 29 
A1BP2 H17 H10 H 0 1 N N N N N N 11.437 17.929 21.145 -5.153 -1.397 1.338  H17 A1BP2 30 
A1BP2 H12 H11 H 0 1 N N N N N N 8.485  14.728 19.092 -1.436 0.145  -1.487 H12 A1BP2 31 
A1BP2 H11 H12 H 0 1 N N N N N N 7.584  16.165 19.685 -2.133 1.546  -0.619 H11 A1BP2 32 
A1BP2 H1  H13 H 0 1 N N N N N N 11.325 15.106 19.957 -3.856 0.756  1.479  H1  A1BP2 33 
A1BP2 H19 H14 H 0 1 N N N N N N 10.577 14.723 22.148 -1.793 0.489  2.548  H19 A1BP2 34 
A1BP2 H18 H15 H 0 1 N N N N N N 9.995  16.409 22.358 -1.653 -1.219 2.053  H18 A1BP2 35 
A1BP2 H2  H16 H 0 1 N N N N N N 10.054 10.610 21.993 3.916  -2.997 0.073  H2  A1BP2 36 
A1BP2 H3  H17 H 0 1 N N N N N N 9.974  10.860 23.770 2.854  -3.645 -1.200 H3  A1BP2 37 
A1BP2 H4  H18 H 0 1 N N N N N N 8.869  9.687  22.978 4.249  -2.629 -1.636 H4  A1BP2 38 
A1BP2 H6  H19 H 0 1 N N N N N N 5.227  10.488 25.731 6.294  0.729  0.412  H6  A1BP2 39 
A1BP2 H5  H20 H 0 1 N N N N N N 6.983  9.868  24.105 5.192  -1.367 -0.258 H5  A1BP2 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 
A1BP2 C   O   SING N N 1  
A1BP2 O   C1  SING N N 2  
A1BP2 C1  C2  DOUB Y N 3  
A1BP2 C2  C3  SING Y N 4  
A1BP2 C3  C4  DOUB Y N 5  
A1BP2 C4  C5  SING Y N 6  
A1BP2 C5  C6  DOUB Y N 7  
A1BP2 C1  C6  SING Y N 8  
A1BP2 C6  C7  SING N N 9  
A1BP2 C7  C8  SING N N 10 
A1BP2 O1  C8  DOUB N N 11 
A1BP2 C8  N   SING N N 12 
A1BP2 N   C9  SING N N 13 
A1BP2 C9  C10 SING N N 14 
A1BP2 C10 C11 SING N N 15 
A1BP2 N1  C11 SING N N 16 
A1BP2 C11 O2  DOUB N N 17 
A1BP2 C12 C10 SING N N 18 
A1BP2 C13 C12 SING N N 19 
A1BP2 C14 C12 SING N N 20 
A1BP2 N   C14 SING N N 21 
A1BP2 N1  H14 SING N N 22 
A1BP2 N1  H13 SING N N 23 
A1BP2 C4  H7  SING N N 24 
A1BP2 C5  H8  SING N N 25 
A1BP2 C7  H9  SING N N 26 
A1BP2 C7  H10 SING N N 27 
A1BP2 C10 H   SING N N 28 
A1BP2 C13 H15 SING N N 29 
A1BP2 C13 H16 SING N N 30 
A1BP2 C13 H17 SING N N 31 
A1BP2 C9  H12 SING N N 32 
A1BP2 C9  H11 SING N N 33 
A1BP2 C12 H1  SING N N 34 
A1BP2 C14 H19 SING N N 35 
A1BP2 C14 H18 SING N N 36 
A1BP2 C   H2  SING N N 37 
A1BP2 C   H3  SING N N 38 
A1BP2 C   H4  SING N N 39 
A1BP2 C3  H6  SING N N 40 
A1BP2 C2  H5  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 
A1BP2 SMILES           ACDLabs              14.52   "CC1CN(CC1C(N)=O)C(=O)Cc1ccccc1OC"                                                                                                
A1BP2 InChI            InChI                1.06    "InChI=1S/C15H20N2O3/c1-10-8-17(9-12(10)15(16)19)14(18)7-11-5-3-4-6-13(11)20-2/h3-6,10,12H,7-9H2,1-2H3,(H2,16,19)/t10-,12+/m0/s1" 
A1BP2 InChIKey         InChI                1.06    YUYPXSAJEYKAGG-CMPLNLGQSA-N                                                                                                       
A1BP2 SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2C[C@H](C)[C@H](C2)C(N)=O"                                                                                      
A1BP2 SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2C[CH](C)[CH](C2)C(N)=O"                                                                                        
A1BP2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1CN(C[C@@H]1C(=O)N)C(=O)Cc2ccccc2OC"                                                                                       
A1BP2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CN(CC1C(=O)N)C(=O)Cc2ccccc2OC"                                                                                                
# 
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 
A1BP2 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,4R)-1-[(2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide"            
A1BP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},4~{R})-1-[2-(2-methoxyphenyl)ethanoyl]-4-methyl-pyrrolidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BP2 "Create component" 2025-01-13 RCSB 
A1BP2 "Initial release"  2025-02-26 RCSB 
# 
