data_A1JEV
# 
_chem_comp.id                                    A1JEV 
_chem_comp.name                                  "(2~{S})-1-[(1~{R})-1-(4-chlorophenyl)-2-(methylamino)-2-oxidanylidene-ethyl]pyrrolidine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-03 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        296.749 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEV 
_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        9RED 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JEV C12  C1  C  0 1 Y N N N N N -17.532 17.855 -37.794 -3.151 -0.139 0.225  C12  A1JEV 1  
A1JEV C13  C2  C  0 1 Y N N N N N -17.327 18.612 -38.882 -2.331 -0.060 1.337  C13  A1JEV 2  
A1JEV C14  C3  C  0 1 Y N N N N N -18.218 18.562 -39.870 -0.960 -0.160 1.193  C14  A1JEV 3  
A1JEV C01  C4  C  0 1 N N N N N N -23.860 17.659 -39.688 1.974  -4.143 -0.667 C01  A1JEV 4  
A1JEV C02  C5  C  0 1 N N N N N N -21.678 18.464 -40.641 1.520  -1.863 0.061  C02  A1JEV 5  
A1JEV C03  C6  C  0 1 N N R N N N -20.244 18.009 -41.146 1.087  -0.447 -0.219 C03  A1JEV 6  
A1JEV C04  C7  C  0 1 N N N N N N -21.210 17.961 -43.298 3.215  0.299  0.685  C04  A1JEV 7  
A1JEV C05  C8  C  0 1 N N N N N N -20.340 18.091 -44.543 3.779  1.716  0.959  C05  A1JEV 8  
A1JEV C06  C9  C  0 1 N N N N N N -18.979 17.579 -44.075 2.757  2.610  0.208  C06  A1JEV 9  
A1JEV C07  C10 C  0 1 N N S N N N -19.345 16.529 -43.025 1.421  1.868  0.425  C07  A1JEV 10 
A1JEV C08  C11 C  0 1 N N N N N N -18.148 16.165 -42.184 0.585  1.942  -0.826 C08  A1JEV 11 
A1JEV C09  C12 C  0 1 Y N N N N N -19.327 17.787 -39.878 -0.408 -0.338 -0.062 C09  A1JEV 12 
A1JEV C10  C13 C  0 1 Y N N N N N -19.525 17.012 -38.761 -1.226 -0.417 -1.173 C10  A1JEV 13 
A1JEV C11  C14 C  0 1 Y N N N N N -18.622 17.060 -37.746 -2.598 -0.322 -1.030 C11  A1JEV 14 
A1JEV N01  N1  N  0 1 N N N N N N -22.518 17.446 -40.179 1.554  -2.767 -0.938 N01  A1JEV 15 
A1JEV N02  N2  N  0 1 N N N N N N -20.510 17.097 -42.304 1.746  0.462  0.729  N02  A1JEV 16 
A1JEV O01  O1  O  0 1 N N N N N N -22.060 19.636 -40.686 1.837  -2.190 1.185  O01  A1JEV 17 
A1JEV O02  O2  O  0 1 N N N N N N -18.462 15.343 -41.141 -0.643 2.484  -0.782 O02  A1JEV 18 
A1JEV O03  O3  O  0 1 N N N N N N -17.025 16.531 -42.394 1.019  1.514  -1.869 O03  A1JEV 19 
A1JEV CL01 CL1 CL 0 0 N N N N N N -16.381 17.950 -36.520 -4.873 -0.014 0.405  CL01 A1JEV 20 
A1JEV H16  H1  H  0 1 N N N N N N -16.458 19.249 -38.955 -2.762 0.079  2.317  H16  A1JEV 21 
A1JEV H17  H2  H  0 1 N N N N N N -18.042 19.189 -40.732 -0.320 -0.099 2.060  H17  A1JEV 22 
A1JEV H02  H3  H  0 1 N N N N N N -24.299 16.696 -39.389 1.305  -4.589 0.069  H02  A1JEV 23 
A1JEV H03  H4  H  0 1 N N N N N N -23.830 18.334 -38.820 1.939  -4.723 -1.589 H03  A1JEV 24 
A1JEV H01  H5  H  0 1 N N N N N N -24.473 18.110 -40.482 2.993  -4.142 -0.278 H01  A1JEV 25 
A1JEV H05  H6  H  0 1 N N N N N N -19.833 18.920 -41.606 1.367  -0.176 -1.237 H05  A1JEV 26 
A1JEV H06  H7  H  0 1 N N N N N N -22.174 17.506 -43.568 3.529  -0.051 -0.298 H06  A1JEV 27 
A1JEV H07  H8  H  0 1 N N N N N N -21.383 18.957 -42.864 3.544  -0.396 1.458  H07  A1JEV 28 
A1JEV H08  H9  H  0 1 N N N N N N -20.732 17.473 -45.364 3.780  1.936  2.026  H08  A1JEV 29 
A1JEV H09  H10 H  0 1 N N N N N N -20.275 19.139 -44.871 4.778  1.826  0.537  H09  A1JEV 30 
A1JEV H10  H11 H  0 1 N N N N N N -18.420 17.127 -44.907 2.720  3.606  0.649  H10  A1JEV 31 
A1JEV H11  H12 H  0 1 N N N N N N -18.383 18.390 -43.631 2.999  2.665  -0.853 H11  A1JEV 32 
A1JEV H12  H13 H  0 1 N N N N N N -19.675 15.624 -43.557 0.880  2.315  1.260  H12  A1JEV 33 
A1JEV H14  H14 H  0 1 N N N N N N -20.391 16.370 -38.690 -0.794 -0.555 -2.153 H14  A1JEV 34 
A1JEV H15  H15 H  0 1 N N N N N N -18.782 16.443 -36.874 -3.237 -0.384 -1.898 H15  A1JEV 35 
A1JEV H04  H16 H  0 1 N N N N N N -22.167 16.510 -40.189 1.300  -2.506 -1.837 H04  A1JEV 36 
A1JEV H2   H18 H  0 1 N N N N N N -17.674 15.135 -40.653 -1.142 2.509  -1.610 H2   A1JEV 37 
# 
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 
A1JEV C01 N01  SING N N 1  
A1JEV N01 C02  SING N N 2  
A1JEV C02 O01  DOUB N N 3  
A1JEV C02 C03  SING N N 4  
A1JEV C03 N02  SING N N 5  
A1JEV C03 C09  SING N N 6  
A1JEV N02 C04  SING N N 7  
A1JEV N02 C07  SING N N 8  
A1JEV C04 C05  SING N N 9  
A1JEV C05 C06  SING N N 10 
A1JEV C06 C07  SING N N 11 
A1JEV C07 C08  SING N N 12 
A1JEV C08 O02  SING N N 13 
A1JEV C08 O03  DOUB N N 14 
A1JEV C09 C10  DOUB Y N 15 
A1JEV C09 C14  SING Y N 16 
A1JEV C10 C11  SING Y N 17 
A1JEV C11 C12  DOUB Y N 18 
A1JEV C12 CL01 SING N N 19 
A1JEV C12 C13  SING Y N 20 
A1JEV C13 C14  DOUB Y N 21 
A1JEV C13 H16  SING N N 22 
A1JEV C14 H17  SING N N 23 
A1JEV C01 H02  SING N N 24 
A1JEV C01 H03  SING N N 25 
A1JEV C01 H01  SING N N 26 
A1JEV C03 H05  SING N N 27 
A1JEV C04 H06  SING N N 28 
A1JEV C04 H07  SING N N 29 
A1JEV C05 H08  SING N N 30 
A1JEV C05 H09  SING N N 31 
A1JEV C06 H10  SING N N 32 
A1JEV C06 H11  SING N N 33 
A1JEV C07 H12  SING N N 34 
A1JEV C10 H14  SING N N 35 
A1JEV C11 H15  SING N N 36 
A1JEV N01 H04  SING N N 37 
A1JEV O02 H2   SING N N 38 
# 
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 
A1JEV InChI            InChI                1.06  "InChI=1S/C14H17ClN2O3/c1-16-13(18)12(9-4-6-10(15)7-5-9)17-8-2-3-11(17)14(19)20/h4-7,11-12H,2-3,8H2,1H3,(H,16,18)(H,19,20)/t11?,12-/m0/s1" 
A1JEV InChIKey         InChI                1.06  DTMLBCQUDFTTAJ-KIYNQFGBSA-N                                                                                                                
A1JEV SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@H](N1CCC[C@H]1C(O)=O)c2ccc(Cl)cc2"                                                                                              
A1JEV SMILES           CACTVS               3.385 "CNC(=O)[CH](N1CCC[CH]1C(O)=O)c2ccc(Cl)cc2"                                                                                                
A1JEV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)[C@@H](c1ccc(cc1)Cl)N2CCC[C@H]2C(=O)O"                                                                                             
A1JEV SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)C(c1ccc(cc1)Cl)N2CCCC2C(=O)O"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1JEV 
_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        "(2~{S})-1-[(1~{R})-1-(4-chlorophenyl)-2-(methylamino)-2-oxidanylidene-ethyl]pyrrolidine-2-carboxylic 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 
A1JEV "Create component" 2025-06-03 PDBE 
A1JEV "Initial release"  2025-12-31 RCSB 
# 
