data_A1AFA
# 
_chem_comp.id                                    A1AFA 
_chem_comp.name                                  "N-(2,4-dichlorobenzoyl)-L-phenylalanine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 Cl2 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-22 
_chem_comp.pdbx_modified_date                    2024-12-27 
_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                        338.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AFA 
_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        8W30 
_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 
A1AFA C4   C1  C  0 1 Y N N N N N 1.155  113.591 39.410 1.367  -0.303 -0.030 C4   A1AFA 1  
A1AFA C5   C2  C  0 1 Y N N N N N 0.343  112.395 37.088 3.885  0.740  -0.526 C5   A1AFA 2  
A1AFA C6   C3  C  0 1 Y N N N N N 0.505  114.333 38.454 2.432  -0.608 0.821  C6   A1AFA 3  
A1AFA C7   C4  C  0 1 N N N N N N 1.578  114.244 40.652 0.024  -0.859 0.234  C7   A1AFA 4  
A1AFA N    N1  N  0 1 N N N N N N 2.801  114.864 40.583 -1.002 -0.563 -0.589 N    A1AFA 5  
A1AFA CA   C5  C  0 1 N N S N N N 3.442  115.304 41.805 -2.333 -1.115 -0.327 CA   A1AFA 6  
A1AFA C    C6  C  0 1 N N N N N N 3.769  116.787 41.823 -2.435 -2.492 -0.931 C    A1AFA 7  
A1AFA O    O1  O  0 1 N N N N N N 3.625  117.380 40.720 -1.491 -2.964 -1.520 O    A1AFA 8  
A1AFA CB   C7  C  0 1 N N N N N N 4.779  114.625 42.054 -3.394 -0.205 -0.950 CB   A1AFA 9  
A1AFA CG   C8  C  0 1 Y N N N N N 4.587  113.325 42.761 -3.374 1.135  -0.261 CG   A1AFA 10 
A1AFA CD1  C9  C  0 1 Y N N N N N 4.657  113.255 44.132 -2.560 2.145  -0.736 CD1  A1AFA 11 
A1AFA CD2  C10 C  0 1 Y N N N N N 4.340  112.177 42.046 -4.175 1.355  0.845  CD2  A1AFA 12 
A1AFA CE1  C11 C  0 1 Y N N N N N 4.481  112.053 44.778 -2.542 3.374  -0.104 CE1  A1AFA 13 
A1AFA CE2  C12 C  0 1 Y N N N N N 4.166  110.973 42.686 -4.157 2.584  1.477  CE2  A1AFA 14 
A1AFA CZ   C13 C  0 1 Y N N N N N 4.236  110.909 44.056 -3.339 3.593  1.005  CZ   A1AFA 15 
A1AFA OXT  O2  O  0 1 N N N N N N 4.142  117.229 42.944 -3.573 -3.193 -0.815 OXT  A1AFA 16 
A1AFA C1   C14 C  0 1 Y N N N N N 1.403  112.251 39.224 1.576  0.534  -1.129 C1   A1AFA 17 
A1AFA C2   C15 C  0 1 Y N N N N N 0.995  111.655 38.052 2.831  1.050  -1.370 C2   A1AFA 18 
A1AFA C3   C16 C  0 1 Y N N N N N 0.096  113.733 37.287 3.685  -0.085 0.568  C3   A1AFA 19 
A1AFA O8   O3  O  0 1 N N N N N N 0.858  114.192 41.637 -0.156 -1.584 1.193  O8   A1AFA 20 
A1AFA CL10 CL1 CL 0 0 N N N N N N 0.197  116.008 38.711 2.182  -1.641 2.193  CL10 A1AFA 21 
A1AFA CL9  CL2 CL 0 0 N N N N N N -0.178 111.661 35.611 5.463  1.394  -0.838 CL9  A1AFA 22 
A1AFA H1   H1  H  0 1 N N N N N N 3.244  115.010 39.699 -0.858 0.015  -1.355 H1   A1AFA 23 
A1AFA H2   H2  H  0 1 N N N N N N 2.782  115.087 42.658 -2.495 -1.178 0.749  H2   A1AFA 24 
A1AFA H3   H3  H  0 1 N N N N N N 5.276  114.442 41.090 -3.180 -0.071 -2.011 H3   A1AFA 25 
A1AFA H4   H4  H  0 1 N N N N N N 5.408  115.282 42.672 -4.377 -0.660 -0.833 H4   A1AFA 26 
A1AFA H5   H5  H  0 1 N N N N N N 4.851  114.149 44.706 -1.937 1.975  -1.602 H5   A1AFA 27 
A1AFA H6   H6  H  0 1 N N N N N N 4.282  112.222 40.968 -4.815 0.567  1.213  H6   A1AFA 28 
A1AFA H7   H7  H  0 1 N N N N N N 4.535  112.008 45.856 -1.906 4.164  -0.475 H7   A1AFA 29 
A1AFA H8   H8  H  0 1 N N N N N N 3.974  110.078 42.112 -4.783 2.756  2.340  H8   A1AFA 30 
A1AFA H9   H9  H  0 1 N N N N N N 4.099  109.965 44.563 -3.325 4.553  1.499  H9   A1AFA 31 
A1AFA H10  H10 H  0 1 N N N N N N 4.326  118.158 42.873 -3.591 -4.072 -1.219 H10  A1AFA 32 
A1AFA H11  H11 H  0 1 N N N N N N 1.910  111.676 39.985 0.755  0.776  -1.788 H11  A1AFA 33 
A1AFA H12  H12 H  0 1 N N N N N N 1.186  110.605 37.887 2.994  1.694  -2.221 H12  A1AFA 34 
A1AFA H13  H13 H  0 1 N N N N N N -0.416 114.309 36.531 4.511  -0.323 1.222  H13  A1AFA 35 
# 
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 
A1AFA CL9 C5   SING N N 1  
A1AFA C5  C3   DOUB Y N 2  
A1AFA C5  C2   SING Y N 3  
A1AFA C3  C6   SING Y N 4  
A1AFA C2  C1   DOUB Y N 5  
A1AFA C6  CL10 SING N N 6  
A1AFA C6  C4   DOUB Y N 7  
A1AFA C1  C4   SING Y N 8  
A1AFA C4  C7   SING N N 9  
A1AFA N   C7   SING N N 10 
A1AFA N   CA   SING N N 11 
A1AFA C7  O8   DOUB N N 12 
A1AFA O   C    DOUB N N 13 
A1AFA CA  C    SING N N 14 
A1AFA CA  CB   SING N N 15 
A1AFA C   OXT  SING N N 16 
A1AFA CD2 CE2  DOUB Y N 17 
A1AFA CD2 CG   SING Y N 18 
A1AFA CB  CG   SING N N 19 
A1AFA CE2 CZ   SING Y N 20 
A1AFA CG  CD1  DOUB Y N 21 
A1AFA CZ  CE1  DOUB Y N 22 
A1AFA CD1 CE1  SING Y N 23 
A1AFA N   H1   SING N N 24 
A1AFA CA  H2   SING N N 25 
A1AFA CB  H3   SING N N 26 
A1AFA CB  H4   SING N N 27 
A1AFA CD1 H5   SING N N 28 
A1AFA CD2 H6   SING N N 29 
A1AFA CE1 H7   SING N N 30 
A1AFA CE2 H8   SING N N 31 
A1AFA CZ  H9   SING N N 32 
A1AFA OXT H10  SING N N 33 
A1AFA C1  H11  SING N N 34 
A1AFA C2  H12  SING N N 35 
A1AFA C3  H13  SING N N 36 
# 
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 
A1AFA SMILES           ACDLabs              12.01 "O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1Cl"                                                                                             
A1AFA InChI            InChI                1.06  "InChI=1S/C16H13Cl2NO3/c17-11-6-7-12(13(18)9-11)15(20)19-14(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,19,20)(H,21,22)/t14-/m0/s1" 
A1AFA InChIKey         InChI                1.06  KDUPLHIWRBQFEC-AWEZNQCLSA-N                                                                                                          
A1AFA SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc(Cl)cc2Cl"                                                                                         
A1AFA SMILES           CACTVS               3.385 "OC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc(Cl)cc2Cl"                                                                                          
A1AFA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c2ccc(cc2Cl)Cl"                                                                                      
A1AFA SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(C(=O)O)NC(=O)c2ccc(cc2Cl)Cl"                                                                                           
# 
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 
A1AFA "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2,4-dichlorobenzoyl)-L-phenylalanine"                               
A1AFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[(2,4-dichlorophenyl)carbonylamino]-3-phenyl-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 
A1AFA "Create component" 2024-02-22 RCSB 
A1AFA "Initial release"  2025-01-01 RCSB 
# 
