data_A1AMM
# 
_chem_comp.id                                    A1AMM 
_chem_comp.name                                  4-benzyl-L-phenylalanine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C16 H17 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-13 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        255.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AMM 
_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        8U8E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AMM N   N1  N 0 1 N N N Y Y N 118.930 133.624 105.774 3.656  1.472  0.548  N   A1AMM 1  
A1AMM C   C1  C 0 1 N N N N Y Y 119.270 133.586 103.415 5.081  -0.307 -0.294 C   A1AMM 2  
A1AMM O   O1  O 0 1 N N N N Y Y 118.086 133.574 102.994 5.773  0.561  -0.772 O   A1AMM 3  
A1AMM CA  C2  C 0 1 N N S N Y N 119.620 132.901 104.729 3.722  0.033  0.261  CA  A1AMM 4  
A1AMM CB  C3  C 0 1 N N N N N N 119.217 131.435 104.706 2.647  -0.333 -0.764 CB  A1AMM 5  
A1AMM CG  C4  C 0 1 Y N N N N N 119.958 130.686 105.806 1.283  -0.108 -0.164 CG  A1AMM 6  
A1AMM CD1 C5  C 0 1 Y N N N N N 119.304 130.372 106.984 0.664  1.121  -0.296 CD1 A1AMM 7  
A1AMM CD2 C6  C 0 1 Y N N N N N 121.279 130.318 105.625 0.649  -1.132 0.514  CD2 A1AMM 8  
A1AMM CE1 C7  C 0 1 Y N N N N N 119.971 129.690 107.986 -0.587 1.327  0.255  CE1 A1AMM 9  
A1AMM CE2 C8  C 0 1 Y N N N N N 121.944 129.635 106.626 -0.602 -0.926 1.065  CE2 A1AMM 10 
A1AMM CZ  C9  C 0 1 Y N N N N N 121.290 129.320 107.804 -1.219 0.305  0.937  CZ  A1AMM 11 
A1AMM CN1 C10 C 0 1 N N N N N N 122.040 128.565 108.894 -2.583 0.530  1.538  CN1 A1AMM 12 
A1AMM CT  C11 C 0 1 Y N N N N N 123.532 128.832 109.031 -3.642 0.171  0.528  CT  A1AMM 13 
A1AMM CI1 C12 C 0 1 Y N N N N N 124.438 128.080 108.308 -4.135 -1.120 0.472  CI1 A1AMM 14 
A1AMM CI2 C13 C 0 1 Y N N N N N 123.974 129.837 109.871 -4.126 1.133  -0.338 CI2 A1AMM 15 
A1AMM CK1 C14 C 0 1 Y N N N N N 125.793 128.329 108.430 -5.106 -1.449 -0.454 CK1 A1AMM 16 
A1AMM CK2 C15 C 0 1 Y N N N N N 125.330 130.084 109.991 -5.098 0.804  -1.265 CK2 A1AMM 17 
A1AMM CL  C16 C 0 1 Y N N N N N 126.240 129.331 109.271 -5.586 -0.488 -1.324 CL  A1AMM 18 
A1AMM OXT O2  O 0 1 N Y N N Y Y 120.268 134.181 102.756 5.524  -1.574 -0.256 OXT A1AMM 19 
A1AMM H   H1  H 0 1 N N N Y Y N 119.133 133.206 106.659 3.809  2.015  -0.289 H1  A1AMM 20 
A1AMM H2  H2  H 0 1 N Y N Y Y N 119.235 134.576 105.778 2.777  1.715  0.981  H2  A1AMM 21 
A1AMM HA  H4  H 0 1 N N N N Y N 120.707 132.968 104.885 3.553  -0.529 1.180  HCA A1AMM 22 
A1AMM HB2 H5  H 0 1 N N N N N N 118.133 131.350 104.871 2.761  0.293  -1.650 HB2 A1AMM 23 
A1AMM HB3 H6  H 0 1 N N N N N N 119.474 131.000 103.729 2.752  -1.381 -1.044 HB3 A1AMM 24 
A1AMM HD1 H7  H 0 1 N N N N N N 118.272 130.659 107.121 1.157  1.920  -0.829 HD1 A1AMM 25 
A1AMM HD2 H8  H 0 1 N N N N N N 121.789 130.563 104.705 1.131  -2.093 0.613  HD2 A1AMM 26 
A1AMM HE1 H9  H 0 1 N N N N N N 119.463 129.448 108.907 -1.071 2.287  0.152  HE1 A1AMM 27 
A1AMM HE2 H10 H 0 1 N N N N N N 122.976 129.347 106.488 -1.098 -1.726 1.594  HE2 A1AMM 28 
A1AMM H3  H11 H 0 1 N N N N N N 121.570 128.820 109.855 -2.698 -0.096 2.423  H3  A1AMM 29 
A1AMM H4  H12 H 0 1 N N N N N N 121.914 127.490 108.697 -2.688 1.578  1.818  H4  A1AMM 30 
A1AMM HI1 H13 H 0 1 N N N N N N 124.089 127.299 107.649 -3.760 -1.871 1.152  HI1 A1AMM 31 
A1AMM HI2 H14 H 0 1 N N N N N N 123.264 130.427 110.431 -3.745 2.142  -0.291 HI2 A1AMM 32 
A1AMM HK1 H15 H 0 1 N N N N N N 126.503 127.740 107.868 -5.490 -2.458 -0.498 HK1 A1AMM 33 
A1AMM HK2 H16 H 0 1 N N N N N N 125.679 130.867 110.648 -5.476 1.556  -1.941 HK2 A1AMM 34 
A1AMM HCL H17 H 0 1 N N N N N N 127.298 129.526 109.366 -6.345 -0.746 -2.048 HCL A1AMM 35 
A1AMM HXT H18 H 0 1 N Y N N Y Y 119.933 134.570 101.957 6.402  -1.743 -0.624 H5  A1AMM 36 
# 
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 
A1AMM N   CA  SING N N 1  
A1AMM C   O   DOUB N N 2  
A1AMM C   CA  SING N N 3  
A1AMM C   OXT SING N N 4  
A1AMM CA  CB  SING N N 5  
A1AMM CB  CG  SING N N 6  
A1AMM CG  CD1 DOUB Y N 7  
A1AMM CG  CD2 SING Y N 8  
A1AMM CD1 CE1 SING Y N 9  
A1AMM CD2 CE2 DOUB Y N 10 
A1AMM CE1 CZ  DOUB Y N 11 
A1AMM CE2 CZ  SING Y N 12 
A1AMM CZ  CN1 SING N N 13 
A1AMM CN1 CT  SING N N 14 
A1AMM CT  CI1 DOUB Y N 15 
A1AMM CT  CI2 SING Y N 16 
A1AMM CI1 CK1 SING Y N 17 
A1AMM CI2 CK2 DOUB Y N 18 
A1AMM CK1 CL  DOUB Y N 19 
A1AMM CK2 CL  SING Y N 20 
A1AMM N   H   SING N N 21 
A1AMM N   H2  SING N N 22 
A1AMM CA  HA  SING N N 23 
A1AMM CB  HB2 SING N N 24 
A1AMM CB  HB3 SING N N 25 
A1AMM CD1 HD1 SING N N 26 
A1AMM CD2 HD2 SING N N 27 
A1AMM CE1 HE1 SING N N 28 
A1AMM CE2 HE2 SING N N 29 
A1AMM CN1 H3  SING N N 30 
A1AMM CN1 H4  SING N N 31 
A1AMM CI1 HI1 SING N N 32 
A1AMM CI2 HI2 SING N N 33 
A1AMM CK1 HK1 SING N N 34 
A1AMM CK2 HK2 SING N N 35 
A1AMM CL  HCL SING N N 36 
A1AMM OXT HXT SING N N 37 
# 
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 
A1AMM SMILES           ACDLabs              12.01 "NC(Cc1ccc(cc1)Cc1ccccc1)C(=O)O"                                                                                     
A1AMM InChI            InChI                1.06  "InChI=1S/C16H17NO2/c17-15(16(18)19)11-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1" 
A1AMM InChIKey         InChI                1.06  FLAYVDDDWHBOIP-HNNXBMFYSA-N                                                                                          
A1AMM SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1ccc(Cc2ccccc2)cc1)C(O)=O"                                                                                
A1AMM SMILES           CACTVS               3.385 "N[CH](Cc1ccc(Cc2ccccc2)cc1)C(O)=O"                                                                                  
A1AMM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cc2ccc(cc2)C[C@@H](C(=O)O)N"                                                                              
A1AMM SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cc2ccc(cc2)CC(C(=O)O)N"                                                                                   
# 
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 
A1AMM "SYSTEMATIC NAME" ACDLabs              12.01 4-benzyl-L-phenylalanine                                    
A1AMM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-3-[4-(phenylmethyl)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 
A1AMM "Create component"      2024-04-13 RCSB 
A1AMM "Modify parent residue" 2024-09-13 RCSB 
A1AMM "Modify backbone"       2024-09-25 PDBE 
A1AMM "Modify PCM"            2024-09-27 PDBE 
A1AMM "Initial release"       2025-02-05 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AMM 
_pdbx_chem_comp_pcm.modified_residue_id                PHE 
_pdbx_chem_comp_pcm.type                               Benzylation 
_pdbx_chem_comp_pcm.category                           "Named protein 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               ? 
_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      ? 
# 
