data_A1L4D
# 
_chem_comp.id                                    A1L4D 
_chem_comp.name                                  "(2~{S})-2-benzamido-3-phenyl-propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C16 H15 N O3" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-25 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        269.295 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     A1L4D 
_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        9JBL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L4D C   C1  C 0 1 N N N N Y Y -0.054 -2.710  0.136  0.995  2.829  -0.263 C   A1L4D 1  
A1L4D O   O1  O 0 1 N N N N Y Y -1.232 -2.868  0.466  -0.039 3.242  -0.732 O   A1L4D 2  
A1L4D CA  C2  C 0 1 N N S N Y N 0.436  -3.152  -1.242 1.144  1.364  0.057  CA  A1L4D 3  
A1L4D CB  C3  C 0 1 N N N N N N -0.331 -2.412  -2.338 2.305  0.781  -0.751 CB  A1L4D 4  
A1L4D CG  C4  C 0 1 Y N N N N N -0.204 -0.908  -2.292 2.534  -0.651 -0.340 CG  A1L4D 5  
A1L4D CD1 C5  C 0 1 Y N N N N N -0.969 -0.147  -1.435 1.870  -1.672 -0.994 CD1 A1L4D 6  
A1L4D CE1 C6  C 0 1 Y N N N N N -0.870 1.233   -1.406 2.079  -2.986 -0.618 CE1 A1L4D 7  
A1L4D CZ  C7  C 0 1 Y N N N N N -0.003 1.870   -2.271 2.953  -3.278 0.413  CZ  A1L4D 8  
A1L4D CE2 C8  C 0 1 Y N N N N N 0.793  1.124   -3.104 3.617  -2.257 1.067  CE2 A1L4D 9  
A1L4D CD2 C9  C 0 1 Y N N N N N 0.687  -0.251  -3.103 3.412  -0.944 0.687  CD2 A1L4D 10 
A1L4D N   N1  N 0 1 N N N Y Y N 0.243  -4.591  -1.385 -0.093 0.660  -0.288 N   A1L4D 11 
A1L4D C10 C10 C 0 1 N N N N N N 1.219  -5.385  -1.808 -1.112 0.616  0.593  C10 A1L4D 12 
A1L4D O4  O2  O 0 1 N N N N N N 2.358  -4.974  -2.019 -1.004 1.161  1.674  O4  A1L4D 13 
A1L4D C11 C11 C 0 1 Y N N N N N 0.892  -6.822  -2.073 -2.361 -0.095 0.245  C11 A1L4D 14 
A1L4D C12 C12 C 0 1 Y N N N N N 1.652  -7.493  -3.009 -2.486 -0.727 -0.993 C12 A1L4D 15 
A1L4D C13 C13 C 0 1 Y N N N N N 1.388  -8.823  -3.311 -3.653 -1.389 -1.312 C13 A1L4D 16 
A1L4D C14 C14 C 0 1 Y N N N N N 0.379  -9.472  -2.667 -4.700 -1.426 -0.407 C14 A1L4D 17 
A1L4D C15 C15 C 0 1 Y N N N N N -0.380 -8.808  -1.724 -4.582 -0.802 0.822  C15 A1L4D 18 
A1L4D C16 C16 C 0 1 Y N N N N N -0.139 -7.484  -1.420 -3.418 -0.142 1.155  C16 A1L4D 19 
A1L4D HA  H2  H 0 1 N N N N Y N 1.505  -2.910  -1.333 1.346  1.244  1.122  H2  A1L4D 20 
A1L4D HB2 H3  H 0 1 N N N N N N -1.396 -2.669  -2.244 2.065  0.820  -1.813 H3  A1L4D 21 
A1L4D HB3 H4  H 0 1 N N N N N N 0.045  -2.758  -3.312 3.208  1.362  -0.561 H4  A1L4D 22 
A1L4D HD1 H5  H 0 1 N N N N N N -1.663 -0.640  -0.770 1.187  -1.444 -1.799 H5  A1L4D 23 
A1L4D HE1 H6  H 0 1 N N N N N N -1.466 1.807   -0.712 1.560  -3.783 -1.128 H6  A1L4D 24 
A1L4D HZ  H7  H 0 1 N N N N N N 0.049  2.949   -2.292 3.116  -4.304 0.707  H7  A1L4D 25 
A1L4D HE2 H8  H 0 1 N N N N N N 1.500  1.612   -3.758 4.303  -2.486 1.869  H8  A1L4D 26 
A1L4D HD2 H9  H 0 1 N N N N N N 1.323  -0.827  -3.759 3.931  -0.147 1.197  H9  A1L4D 27 
A1L4D H   H10 H 0 1 N Y N Y Y N -0.646 -4.989  -1.159 -0.179 0.224  -1.151 H10 A1L4D 28 
A1L4D H11 H11 H 0 1 N N N N N N 2.459  -6.980  -3.511 -1.670 -0.697 -1.701 H11 A1L4D 29 
A1L4D H12 H12 H 0 1 N N N N N N 1.980  -9.339  -4.052 -3.751 -1.878 -2.270 H12 A1L4D 30 
A1L4D H13 H13 H 0 1 N N N N N N 0.172  -10.507 -2.894 -5.612 -1.946 -0.662 H13 A1L4D 31 
A1L4D H14 H14 H 0 1 N N N N N N -1.175 -9.333  -1.216 -5.403 -0.835 1.523  H14 A1L4D 32 
A1L4D H15 H15 H 0 1 N N N N N N -0.743 -6.971  -0.686 -3.326 0.342  2.117  H15 A1L4D 33 
A1L4D OXT OXT O 0 1 N Y N N Y Y 0.860  -2.125  0.895  2.012  3.673  -0.034 OXT A1L4D 34 
A1L4D HXT H1  H 0 1 N Y N N Y N 0.465  -1.855  1.716  1.871  4.603  -0.259 H1  A1L4D 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 
A1L4D C13 C12 DOUB Y N 1  
A1L4D C13 C14 SING Y N 2  
A1L4D CE2 CD2 DOUB Y N 3  
A1L4D CE2 CZ  SING Y N 4  
A1L4D CD2 CG  SING Y N 5  
A1L4D C12 C11 SING Y N 6  
A1L4D C14 C15 DOUB Y N 7  
A1L4D CB  CG  SING N N 8  
A1L4D CB  CA  SING N N 9  
A1L4D CG  CD1 DOUB Y N 10 
A1L4D CZ  CE1 DOUB Y N 11 
A1L4D C11 C10 SING N N 12 
A1L4D C11 C16 DOUB Y N 13 
A1L4D O4  C10 DOUB N N 14 
A1L4D C10 N   SING N N 15 
A1L4D C15 C16 SING Y N 16 
A1L4D CD1 CE1 SING Y N 17 
A1L4D N   CA  SING N N 18 
A1L4D CA  C   SING N N 19 
A1L4D C   O   DOUB N N 20 
A1L4D CA  HA  SING N N 21 
A1L4D CB  HB2 SING N N 22 
A1L4D CB  HB3 SING N N 23 
A1L4D CD1 HD1 SING N N 24 
A1L4D CE1 HE1 SING N N 25 
A1L4D CZ  HZ  SING N N 26 
A1L4D CE2 HE2 SING N N 27 
A1L4D CD2 HD2 SING N N 28 
A1L4D N   H   SING N N 29 
A1L4D C12 H11 SING N N 30 
A1L4D C13 H12 SING N N 31 
A1L4D C14 H13 SING N N 32 
A1L4D C15 H14 SING N N 33 
A1L4D C16 H15 SING N N 34 
A1L4D C   OXT SING N N 35 
A1L4D OXT HXT 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 
A1L4D InChI            InChI                1.06  "InChI=1S/C16H15NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)(H,19,20)/t14-/m0/s1" 
A1L4D InChIKey         InChI                1.06  NPKISZUVEBESJI-AWEZNQCLSA-N                                                                                                 
A1L4D SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2"                                                                                      
A1L4D SMILES           CACTVS               3.385 "OC(=O)[CH](Cc1ccccc1)NC(=O)c2ccccc2"                                                                                       
A1L4D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c2ccccc2"                                                                                   
A1L4D SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(C(=O)O)NC(=O)c2ccccc2"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1L4D 
_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})-2-benzamido-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 
A1L4D "Create component" 2024-09-25 PDBJ 
A1L4D "Modify PCM"       2024-10-03 PDBE 
A1L4D "Initial release"  2025-04-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L4D 
_pdbx_chem_comp_pcm.modified_residue_id                PHE 
_pdbx_chem_comp_pcm.type                               Benzoylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
