data_HWF
# 
_chem_comp.id                                    HWF 
_chem_comp.name                                  "(2S)-3-phenyl-2-[(3R)-pyrrolidin-3-yl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         LY3353871 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-22 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        219.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HWF 
_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        8TCE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
HWF O1  O1  O 0 1 N N N N N N 36.990 -16.816 7.836  -0.400 2.334  0.811  O1  HWF 1  
HWF C7  C1  C 0 1 Y N N N N N 37.794 -14.484 5.246  1.686  -0.550 0.491  C7  HWF 2  
HWF C6  C2  C 0 1 N N N N N N 36.407 -14.607 5.828  0.283  -0.535 1.040  C6  HWF 3  
HWF C1  C3  C 0 1 N N S N N N 36.358 -14.556 7.367  -0.654 0.126  0.027  C1  HWF 4  
HWF C5  C4  C 0 1 N N N N N N 33.983 -13.412 7.592  -2.508 -1.462 0.649  C5  HWF 5  
HWF C4  C5  C 0 1 N N N N N N 33.352 -14.312 9.738  -4.270 -0.360 -0.479 C4  HWF 6  
HWF C3  C6  C 0 1 N N N N N N 34.808 -14.769 9.439  -3.068 0.616  -0.523 C3  HWF 7  
HWF C2  C7  C 0 1 N N R N N N 34.899 -14.630 7.916  -2.098 0.017  0.521  C2  HWF 8  
HWF C   C8  C 0 1 N N N N N N 37.243 -15.640 7.955  -0.284 1.579  -0.125 C   HWF 9  
HWF O   O2  O 0 1 N N N N N N 38.332 -15.193 8.533  0.175  2.035  -1.302 O   HWF 10 
HWF N   N1  N 0 1 N N N N N N 33.167 -13.151 8.822  -3.625 -1.686 -0.294 N   HWF 11 
HWF C12 C9  C 0 1 Y N N N N N 38.339 -13.236 4.964  2.541  0.505  0.748  C12 HWF 12 
HWF C11 C10 C 0 1 Y N N N N N 39.619 -13.122 4.440  3.828  0.491  0.244  C11 HWF 13 
HWF C10 C11 C 0 1 Y N N N N N 40.376 -14.254 4.205  4.261  -0.579 -0.517 C10 HWF 14 
HWF C9  C12 C 0 1 Y N N N N N 39.848 -15.500 4.484  3.406  -1.635 -0.773 C9  HWF 15 
HWF C8  C13 C 0 1 Y N N N N N 38.568 -15.614 5.004  2.121  -1.623 -0.264 C8  HWF 16 
HWF H1  H1  H 0 1 N N N N N N 35.795 -13.781 5.436  -0.046 -1.557 1.226  H1  HWF 17 
HWF H2  H2  H 0 1 N N N N N N 35.980 -15.567 5.501  0.264  0.028  1.974  H2  HWF 18 
HWF H3  H3  H 0 1 N N N N N N 36.771 -13.585 7.676  -0.560 -0.375 -0.936 H3  HWF 19 
HWF H4  H4  H 0 1 N N N N N N 34.595 -12.531 7.348  -1.667 -2.105 0.387  H4  HWF 20 
HWF H5  H5  H 0 1 N N N N N N 33.325 -13.647 6.743  -2.834 -1.670 1.668  H5  HWF 21 
HWF H6  H6  H 0 1 N N N N N N 33.242 -14.007 10.789 -4.923 -0.129 0.363  H6  HWF 22 
HWF H7  H7  H 0 1 N N N N N N 32.632 -15.112 9.511  -4.827 -0.328 -1.416 H7  HWF 23 
HWF H8  H8  H 0 1 N N N N N N 34.969 -15.811 9.752  -2.613 0.623  -1.513 H8  HWF 24 
HWF H9  H9  H 0 1 N N N N N N 35.539 -14.118 9.941  -3.377 1.621  -0.234 H9  HWF 25 
HWF H10 H10 H 0 1 N N N N N N 34.428 -15.520 7.472  -2.209 0.525  1.479  H10 HWF 26 
HWF H11 H11 H 0 1 N N N N N N 38.859 -15.927 8.826  0.399  2.975  -1.351 H11 HWF 27 
HWF H12 H12 H 0 1 N N N N N N 33.479 -12.312 9.267  -3.290 -2.050 -1.173 H12 HWF 28 
HWF H14 H14 H 0 1 N N N N N N 37.759 -12.345 5.155  2.203  1.342  1.342  H14 HWF 29 
HWF H15 H15 H 0 1 N N N N N N 40.024 -12.146 4.215  4.496  1.316  0.444  H15 HWF 30 
HWF H16 H16 H 0 1 N N N N N N 41.375 -14.165 3.805  5.266  -0.590 -0.911 H16 HWF 31 
HWF H17 H17 H 0 1 N N N N N N 40.434 -16.388 4.296  3.744  -2.471 -1.368 H17 HWF 32 
HWF H18 H18 H 0 1 N N N N N N 38.167 -16.592 5.224  1.453  -2.449 -0.464 H18 HWF 33 
# 
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 
HWF C10 C11 DOUB Y N 1  
HWF C10 C9  SING Y N 2  
HWF C11 C12 SING Y N 3  
HWF C9  C8  DOUB Y N 4  
HWF C12 C7  DOUB Y N 5  
HWF C8  C7  SING Y N 6  
HWF C7  C6  SING N N 7  
HWF C6  C1  SING N N 8  
HWF C1  C2  SING N N 9  
HWF C1  C   SING N N 10 
HWF C5  C2  SING N N 11 
HWF C5  N   SING N N 12 
HWF O1  C   DOUB N N 13 
HWF C2  C3  SING N N 14 
HWF C   O   SING N N 15 
HWF N   C4  SING N N 16 
HWF C3  C4  SING N N 17 
HWF C6  H1  SING N N 18 
HWF C6  H2  SING N N 19 
HWF C1  H3  SING N N 20 
HWF C5  H4  SING N N 21 
HWF C5  H5  SING N N 22 
HWF C4  H6  SING N N 23 
HWF C4  H7  SING N N 24 
HWF C3  H8  SING N N 25 
HWF C3  H9  SING N N 26 
HWF C2  H10 SING N N 27 
HWF O   H11 SING N N 28 
HWF N   H12 SING N N 29 
HWF C12 H14 SING N N 30 
HWF C11 H15 SING N N 31 
HWF C10 H16 SING N N 32 
HWF C9  H17 SING N N 33 
HWF C8  H18 SING N N 34 
# 
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 
HWF SMILES           ACDLabs              12.01 "O=C(O)C(Cc1ccccc1)C1CCNC1"                                                                                      
HWF InChI            InChI                1.06  "InChI=1S/C13H17NO2/c15-13(16)12(11-6-7-14-9-11)8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2,(H,15,16)/t11-,12-/m0/s1" 
HWF InChIKey         InChI                1.06  OSTNIMGVYREMID-RYUDHWBXSA-N                                                                                      
HWF SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H](Cc1ccccc1)[C@H]2CCNC2"                                                                             
HWF SMILES           CACTVS               3.385 "OC(=O)[CH](Cc1ccccc1)[CH]2CCNC2"                                                                                
HWF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H]([C@H]2CCNC2)C(=O)O"                                                                           
HWF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(C2CCNC2)C(=O)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 
HWF "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-3-phenyl-2-[(3R)-pyrrolidin-3-yl]propanoic acid"       
HWF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-3-phenyl-2-[(3~{R})-pyrrolidin-3-yl]propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HWF "Create component" 2023-07-22 RCSB 
HWF "Initial release"  2024-05-08 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      HWF 
_pdbx_chem_comp_synonyms.name         LY3353871 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "Company Code Name" 
# 
