data_A1H7Q
# 
_chem_comp.id                                    A1H7Q 
_chem_comp.name                                  "1-[(2R)-2-phenylpyrrolidin-1-yl]propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-04 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        203.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7Q 
_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        9EW8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1H7Q C1  C1  C 0 1 N N N N N N -5.400 0.559  -0.913 -2.924 1.113  0.409  C1  A1H7Q 1  
A1H7Q C2  C2  C 0 1 N N N N N N -5.379 1.872  -1.668 -1.651 0.692  -0.279 C2  A1H7Q 2  
A1H7Q C3  C3  C 0 1 N N N N N N -4.974 4.316  -1.701 -1.769 -1.593 0.756  C3  A1H7Q 3  
A1H7Q C7  C4  C 0 1 Y N N N N N -2.843 2.726  0.240  1.255  -0.284 -0.249 C7  A1H7Q 4  
A1H7Q C8  C5  C 0 1 Y N N N N N -2.257 2.023  1.280  2.261  0.021  -1.147 C8  A1H7Q 5  
A1H7Q C9  C6  C 0 1 Y N N N N N -0.944 1.592  1.189  3.355  0.760  -0.735 C9  A1H7Q 6  
A1H7Q C10 C7  C 0 1 Y N N N N N -0.198 1.866  0.067  3.442  1.194  0.575  C10 A1H7Q 7  
A1H7Q C11 C8  C 0 1 Y N N N N N -0.756 2.589  -0.957 2.436  0.889  1.472  C11 A1H7Q 8  
A1H7Q C12 C9  C 0 1 Y N N N N N -2.069 3.021  -0.873 1.339  0.155  1.059  C12 A1H7Q 9  
A1H7Q O   O1  O 0 1 N N N N N N -5.719 1.915  -2.840 -1.066 1.471  -1.002 O   A1H7Q 10 
A1H7Q C   C10 C 0 1 N N N N N N -4.265 -0.388 -1.259 -3.255 2.558  0.030  C   A1H7Q 11 
A1H7Q N   N1  N 0 1 N N N N N N -4.952 3.003  -1.051 -1.162 -0.550 -0.091 N   A1H7Q 12 
A1H7Q C6  C11 C 0 1 N N R N N N -4.317 3.079  0.279  0.063  -1.089 -0.698 C6  A1H7Q 13 
A1H7Q C5  C12 C 0 1 N N N N N N -4.588 4.533  0.712  0.207  -2.550 -0.220 C5  A1H7Q 14 
A1H7Q C4  C13 C 0 1 N N N N N N -5.165 5.250  -0.531 -1.244 -2.930 0.176  C4  A1H7Q 15 
A1H7Q H1  H1  H 0 1 N N N N N N -5.345 0.781  0.163  -3.739 0.460  0.098  H1  A1H7Q 16 
A1H7Q H2  H2  H 0 1 N N N N N N -6.350 0.051  -1.135 -2.793 1.042  1.489  H2  A1H7Q 17 
A1H7Q H3  H3  H 0 1 N N N N N N -4.027 4.519  -2.222 -1.446 -1.476 1.791  H3  A1H7Q 18 
A1H7Q H4  H4  H 0 1 N N N N N N -5.808 4.394  -2.414 -2.856 -1.551 0.690  H4  A1H7Q 19 
A1H7Q H5  H5  H 0 1 N N N N N N -2.830 1.809  2.170  2.193  -0.318 -2.170 H5  A1H7Q 20 
A1H7Q H6  H6  H 0 1 N N N N N N -0.503 1.037  2.004  4.141  0.997  -1.436 H6  A1H7Q 21 
A1H7Q H7  H7  H 0 1 N N N N N N 0.820  1.514  -0.008 4.296  1.770  0.896  H7  A1H7Q 22 
A1H7Q H8  H8  H 0 1 N N N N N N -0.168 2.822  -1.833 2.502  1.232  2.494  H8  A1H7Q 23 
A1H7Q H9  H9  H 0 1 N N N N N N -2.495 3.594  -1.683 0.553  -0.083 1.760  H9  A1H7Q 24 
A1H7Q H10 H10 H 0 1 N N N N N N -4.362 -1.309 -0.666 -3.385 2.629  -1.050 H10 A1H7Q 25 
A1H7Q H11 H11 H 0 1 N N N N N N -4.308 -0.635 -2.330 -4.175 2.862  0.528  H11 A1H7Q 26 
A1H7Q H12 H12 H 0 1 N N N N N N -3.303 0.095  -1.032 -2.440 3.211  0.341  H12 A1H7Q 27 
A1H7Q H13 H13 H 0 1 N N N N N N -4.832 2.400  0.975  -0.017 -1.059 -1.785 H13 A1H7Q 28 
A1H7Q H14 H14 H 0 1 N N N N N N -3.653 5.017  1.032  0.565  -3.187 -1.029 H14 A1H7Q 29 
A1H7Q H15 H15 H 0 1 N N N N N N -5.314 4.556  1.538  0.873  -2.610 0.641  H15 A1H7Q 30 
A1H7Q H16 H16 H 0 1 N N N N N N -4.627 6.193  -0.708 -1.250 -3.713 0.934  H16 A1H7Q 31 
A1H7Q H17 H17 H 0 1 N N N N N N -6.235 5.460  -0.385 -1.822 -3.230 -0.698 H17 A1H7Q 32 
# 
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 
A1H7Q O   C2  DOUB N N 1  
A1H7Q C3  N   SING N N 2  
A1H7Q C3  C4  SING N N 3  
A1H7Q C2  N   SING N N 4  
A1H7Q C2  C1  SING N N 5  
A1H7Q C   C1  SING N N 6  
A1H7Q N   C6  SING N N 7  
A1H7Q C11 C12 DOUB Y N 8  
A1H7Q C11 C10 SING Y N 9  
A1H7Q C12 C7  SING Y N 10 
A1H7Q C4  C5  SING N N 11 
A1H7Q C10 C9  DOUB Y N 12 
A1H7Q C7  C6  SING N N 13 
A1H7Q C7  C8  DOUB Y N 14 
A1H7Q C6  C5  SING N N 15 
A1H7Q C9  C8  SING Y N 16 
A1H7Q C1  H1  SING N N 17 
A1H7Q C1  H2  SING N N 18 
A1H7Q C3  H3  SING N N 19 
A1H7Q C3  H4  SING N N 20 
A1H7Q C8  H5  SING N N 21 
A1H7Q C9  H6  SING N N 22 
A1H7Q C10 H7  SING N N 23 
A1H7Q C11 H8  SING N N 24 
A1H7Q C12 H9  SING N N 25 
A1H7Q C   H10 SING N N 26 
A1H7Q C   H11 SING N N 27 
A1H7Q C   H12 SING N N 28 
A1H7Q C6  H13 SING N N 29 
A1H7Q C5  H14 SING N N 30 
A1H7Q C5  H15 SING N N 31 
A1H7Q C4  H16 SING N N 32 
A1H7Q C4  H17 SING N N 33 
# 
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 
A1H7Q InChI            InChI                1.06  "InChI=1S/C13H17NO/c1-2-13(15)14-10-6-9-12(14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-/m1/s1" 
A1H7Q InChIKey         InChI                1.06  FMAYMWRLTDURQL-GFCCVEGCSA-N                                                                           
A1H7Q SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCC[C@@H]1c2ccccc2"                                                                         
A1H7Q SMILES           CACTVS               3.385 "CCC(=O)N1CCC[CH]1c2ccccc2"                                                                           
A1H7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCC[C@@H]1c2ccccc2"                                                                         
A1H7Q SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCCC1c2ccccc2"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H7Q 
_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        "1-[(2~{R})-2-phenylpyrrolidin-1-yl]propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H7Q "Create component" 2024-04-04 PDBE 
A1H7Q "Modify PCM"       2024-09-27 PDBE 
A1H7Q "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H7Q 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
