data_A1CHA
# 
_chem_comp.id                                    A1CHA 
_chem_comp.name                                  "3-(aminomethyl)-L-phenylalanine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-19 
_chem_comp.pdbx_modified_date                    2026-05-29 
_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                        194.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CHA 
_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        ? 
_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 
A1CHA N1  N1  N 0 1 N N N N N N ? ? ? 3.695  1.964  -0.618 N1  A1CHA 1  
A1CHA C   C1  C 0 1 N N N N Y Y ? ? ? -3.339 0.242  -0.073 C   A1CHA 2  
A1CHA N   N2  N 0 1 N N N Y Y N ? ? ? -1.317 1.450  -0.671 N   A1CHA 3  
A1CHA C1  C2  C 0 1 N N N N N N ? ? ? 3.598  1.091  0.559  C1  A1CHA 4  
A1CHA CA  C3  C 0 1 N N S N Y N ? ? ? -1.873 0.117  -0.399 CA  A1CHA 5  
A1CHA CB  C4  C 0 1 N N N N N N ? ? ? -1.138 -0.509 0.787  CB  A1CHA 6  
A1CHA CG  C5  C 0 1 Y N N N N N ? ? ? 0.303  -0.747 0.416  CG  A1CHA 7  
A1CHA CZ  C6  C 0 1 Y N N N N N ? ? ? 2.948  -1.182 -0.264 CZ  A1CHA 8  
A1CHA CD1 C7  C 0 1 Y N N N N N ? ? ? 1.248  0.236  0.648  CD1 A1CHA 9  
A1CHA CD2 C8  C 0 1 Y N N N N N ? ? ? 0.683  -1.949 -0.150 CD2 A1CHA 10 
A1CHA CE1 C9  C 0 1 Y N N N N N ? ? ? 2.569  0.019  0.307  CE1 A1CHA 11 
A1CHA CE2 C10 C 0 1 Y N N N N N ? ? ? 2.005  -2.167 -0.490 CE2 A1CHA 12 
A1CHA O   O1  O 0 1 N N N N Y Y ? ? ? -3.790 1.303  0.287  O   A1CHA 13 
A1CHA OXT O2  O 0 1 N Y N N Y Y ? ? ? -4.144 -0.827 -0.182 OXT A1CHA 14 
A1CHA H1  H1  H 0 1 N N N N N N ? ? ? 2.795  2.355  -0.853 H1  A1CHA 15 
A1CHA H4  H2  H 0 1 N N N N N N ? ? ? 4.379  2.691  -0.474 H4  A1CHA 16 
A1CHA H   H4  H 0 1 N N N Y Y N ? ? ? -1.742 1.859  -1.490 H   A1CHA 17 
A1CHA H2  H5  H 0 1 N N N Y Y N ? ? ? -1.421 2.055  0.130  H2  A1CHA 18 
A1CHA H7  H7  H 0 1 N N N N N N ? ? ? 4.567  0.628  0.749  H7  A1CHA 19 
A1CHA H8  H8  H 0 1 N N N N N N ? ? ? 3.303  1.682  1.426  H8  A1CHA 20 
A1CHA HA  H9  H 0 1 N N N N Y N ? ? ? -1.749 -0.514 -1.279 HA  A1CHA 21 
A1CHA HB2 H10 H 0 1 N N N N N N ? ? ? -1.187 0.165  1.642  HB2 A1CHA 22 
A1CHA HB3 H11 H 0 1 N N N N N N ? ? ? -1.607 -1.459 1.045  HB3 A1CHA 23 
A1CHA HZ  H12 H 0 1 N N N N N N ? ? ? 3.980  -1.352 -0.530 HZ  A1CHA 24 
A1CHA HD1 H13 H 0 1 N N N N N N ? ? ? 0.952  1.174  1.095  HD1 A1CHA 25 
A1CHA HD2 H14 H 0 1 N N N N N N ? ? ? -0.054 -2.719 -0.326 HD2 A1CHA 26 
A1CHA HE2 H15 H 0 1 N N N N N N ? ? ? 2.300  -3.105 -0.936 HE2 A1CHA 27 
A1CHA HXT H16 H 0 1 N N N N Y Y ? ? ? -5.077 -0.699 0.038  HXT A1CHA 28 
# 
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 
A1CHA CZ  CE2 DOUB Y N 1  
A1CHA CZ  CE1 SING Y N 2  
A1CHA CE2 CD2 SING Y N 3  
A1CHA C1  CE1 SING N N 4  
A1CHA C1  N1  SING N N 5  
A1CHA CE1 CD1 DOUB Y N 6  
A1CHA CD2 CG  DOUB Y N 7  
A1CHA CD1 CG  SING Y N 8  
A1CHA CG  CB  SING N N 9  
A1CHA O   C   DOUB N N 10 
A1CHA N   CA  SING N N 11 
A1CHA C   CA  SING N N 12 
A1CHA CB  CA  SING N N 13 
A1CHA C   OXT SING N N 14 
A1CHA N1  H1  SING N N 15 
A1CHA N1  H4  SING N N 16 
A1CHA N   H   SING N N 17 
A1CHA N   H2  SING N N 18 
A1CHA C1  H7  SING N N 19 
A1CHA C1  H8  SING N N 20 
A1CHA CA  HA  SING N N 21 
A1CHA CB  HB2 SING N N 22 
A1CHA CB  HB3 SING N N 23 
A1CHA CZ  HZ  SING N N 24 
A1CHA CD1 HD1 SING N N 25 
A1CHA CD2 HD2 SING N N 26 
A1CHA CE2 HE2 SING N N 27 
A1CHA OXT HXT SING N N 28 
# 
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 
A1CHA SMILES           ACDLabs              14.52   "NCc1cccc(CC(N)C(=O)O)c1"                                                                         
A1CHA InChI            InChI                1.06    "InChI=1S/C10H14N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/m0/s1" 
A1CHA InChIKey         InChI                1.06    YBVDQQQEPCEKPR-VIFPVBQESA-N                                                                       
A1CHA SMILES_CANONICAL CACTVS               3.385   "NCc1cccc(C[C@H](N)C(O)=O)c1"                                                                     
A1CHA SMILES           CACTVS               3.385   "NCc1cccc(C[CH](N)C(O)=O)c1"                                                                      
A1CHA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)CN)C[C@@H](C(=O)O)N"                                                                  
A1CHA SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)CN)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 
A1CHA "SYSTEMATIC NAME" ACDLabs              14.52   "3-(aminomethyl)-L-phenylalanine"                           
A1CHA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-3-[3-(aminomethyl)phenyl]-2-azanyl-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 
A1CHA "Create component"   2025-06-19 RCSB 
A1CHA "Modify PCM"         2025-06-21 RCSB 
A1CHA "Modify coordinates" 2026-05-28 RCSB 
A1CHA "Initial release"    2026-06-03 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CHA 
_pdbx_chem_comp_pcm.modified_residue_id                VAL 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_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      ? 
# 
