data_A1A2Y
# 
_chem_comp.id                                    A1A2Y 
_chem_comp.name                                  5-methoxy-L-tryptophan 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-20 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        234.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2Y 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8VJE 
_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 
A1A2Y N   N1  N 0 1 N N N Y Y N 39.978 -12.418 14.392 -1.585 -1.166 0.994  N   A1A2Y 1  
A1A2Y CA  C1  C 0 1 N N S N Y N 39.965 -10.971 14.402 -2.487 -0.146 0.444  CA  A1A2Y 2  
A1A2Y C   C2  C 0 1 N N N N Y Y 40.278 -10.507 12.982 -3.799 -0.784 0.070  C   A1A2Y 3  
A1A2Y CB  C3  C 0 1 N N N N N N 41.031 -10.428 15.354 -1.851 0.480  -0.800 CB  A1A2Y 4  
A1A2Y CG  C4  C 0 1 Y N N N N N 40.856 -10.958 16.775 -0.601 1.223  -0.405 CG  A1A2Y 5  
A1A2Y CD1 C5  C 0 1 Y N N N N N 41.651 -11.925 17.380 -0.504 2.534  -0.132 CD1 A1A2Y 6  
A1A2Y CE2 C6  C 0 1 Y N N N N N 40.095 -11.317 18.831 1.574  1.718  0.132  CE2 A1A2Y 7  
A1A2Y CD2 C7  C 0 1 Y N N N N N 39.858 -10.573 17.705 0.738  0.650  -0.240 CD2 A1A2Y 8  
A1A2Y CE3 C8  C 0 1 Y N N N N N 38.774 -9.655  17.685 1.265  -0.636 -0.375 CE3 A1A2Y 9  
A1A2Y CZ3 C9  C 0 1 Y N N N N N 37.956 -9.508  18.806 2.609  -0.850 -0.142 CZ3 A1A2Y 10 
A1A2Y O23 O1  O 0 1 N N N N N N 36.892 -8.591  18.768 3.128  -2.100 -0.272 O23 A1A2Y 11 
A1A2Y C24 C10 C 0 1 N N N N N N 36.151 -8.477  19.950 4.525  -2.252 -0.016 C24 A1A2Y 12 
A1A2Y CZ2 C11 C 0 1 Y N N N N N 39.262 -11.167 19.975 2.925  1.481  0.363  CZ2 A1A2Y 13 
A1A2Y NE1 N2  N 0 1 Y N N N N N 41.184 -12.118 18.612 0.788  2.849  0.189  NE1 A1A2Y 14 
A1A2Y CH2 C12 C 0 1 Y N N N N N 38.201 -10.270 19.953 3.434  0.209  0.226  CH2 A1A2Y 15 
A1A2Y O   O2  O 0 1 N N N N Y Y 40.976 -11.172 12.287 -3.863 -1.978 -0.105 O   A1A2Y 16 
A1A2Y H   H1  H 0 1 N N N Y Y N 39.776 -12.760 15.310 -1.953 -1.549 1.852  H   A1A2Y 17 
A1A2Y H2  H2  H 0 1 N Y N Y Y N 39.287 -12.753 13.752 -1.410 -1.896 0.319  H2  A1A2Y 18 
A1A2Y HA  H4  H 0 1 N N N N Y N 38.977 -10.594 14.703 -2.659 0.628  1.192  HA  A1A2Y 19 
A1A2Y HXT H5  H 0 1 N Y N N Y Y 39.887 -9.620  12.628 -5.718 -0.480 -0.311 HXT A1A2Y 20 
A1A2Y HB2 H6  H 0 1 N N N N N N 42.023 -10.727 14.984 -1.597 -0.306 -1.512 HB2 A1A2Y 21 
A1A2Y HB3 H7  H 0 1 N N N N N N 40.963 -9.330  15.374 -2.556 1.173  -1.259 HB3 A1A2Y 22 
A1A2Y HD1 H8  H 0 1 N N N N N N 42.495 -12.429 16.932 -1.324 3.235  -0.162 HD1 A1A2Y 23 
A1A2Y HE3 H9  H 0 1 N N N N N N 38.582 -9.069  16.799 0.625  -1.458 -0.661 HE3 A1A2Y 24 
A1A2Y H10 H10 H 0 1 N N N N N N 35.349 -7.737  19.811 4.809  -3.295 -0.155 H10 A1A2Y 25 
A1A2Y H11 H11 H 0 1 N N N N N N 35.710 -9.453  20.202 5.092  -1.627 -0.706 H11 A1A2Y 26 
A1A2Y H12 H12 H 0 1 N N N N N N 36.812 -8.151  20.767 4.742  -1.951 1.009  H12 A1A2Y 27 
A1A2Y HZ2 H13 H 0 1 N N N N N N 39.455 -11.752 20.862 3.575  2.295  0.649  HZ2 A1A2Y 28 
A1A2Y HE1 H14 H 0 1 N N N N N N 41.571 -12.754 19.279 1.103  3.736  0.424  HE1 A1A2Y 29 
A1A2Y HH2 H15 H 0 1 N N N N N N 37.567 -10.161 20.820 4.484  0.031  0.407  HH2 A1A2Y 30 
A1A2Y OXT OXT O 0 1 N Y N N Y Y ?      ?       ?      -4.898 -0.026 -0.070 OXT A1A2Y 31 
# 
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 
A1A2Y O   C   DOUB N N 1  
A1A2Y C   CA  SING N N 2  
A1A2Y N   CA  SING N N 3  
A1A2Y CA  CB  SING N N 4  
A1A2Y CB  CG  SING N N 5  
A1A2Y CG  CD1 DOUB Y N 6  
A1A2Y CG  CD2 SING Y N 7  
A1A2Y CD1 NE1 SING Y N 8  
A1A2Y CE3 CD2 DOUB Y N 9  
A1A2Y CE3 CZ3 SING Y N 10 
A1A2Y CD2 CE2 SING Y N 11 
A1A2Y NE1 CE2 SING Y N 12 
A1A2Y O23 CZ3 SING N N 13 
A1A2Y O23 C24 SING N N 14 
A1A2Y CZ3 CH2 DOUB Y N 15 
A1A2Y CE2 CZ2 DOUB Y N 16 
A1A2Y CH2 CZ2 SING Y N 17 
A1A2Y N   H   SING N N 18 
A1A2Y N   H2  SING N N 19 
A1A2Y CA  HA  SING N N 20 
A1A2Y CB  HB2 SING N N 21 
A1A2Y CB  HB3 SING N N 22 
A1A2Y CD1 HD1 SING N N 23 
A1A2Y CE3 HE3 SING N N 24 
A1A2Y C24 H10 SING N N 25 
A1A2Y C24 H11 SING N N 26 
A1A2Y C24 H12 SING N N 27 
A1A2Y CZ2 HZ2 SING N N 28 
A1A2Y NE1 HE1 SING N N 29 
A1A2Y CH2 HH2 SING N N 30 
A1A2Y C   OXT SING N N 31 
A1A2Y OXT HXT SING N N 32 
# 
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 
A1A2Y SMILES           ACDLabs              14.52 "O=C(O)C(N)Cc1c[NH]c2ccc(cc21)OC"                                                                                     
A1A2Y InChI            InChI                1.06  "InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1" 
A1A2Y InChIKey         InChI                1.06  KVNPSKDDJARYKK-JTQLQIEISA-N                                                                                           
A1A2Y SMILES_CANONICAL CACTVS               3.385 "COc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1"                                                                                 
A1A2Y SMILES           CACTVS               3.385 "COc1ccc2[nH]cc(C[CH](N)C(O)=O)c2c1"                                                                                  
A1A2Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N"                                                                              
A1A2Y SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)c(c[nH]2)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 
A1A2Y "SYSTEMATIC NAME" ACDLabs              14.52 5-methoxy-L-tryptophan                                          
A1A2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-3-(5-methoxy-1~{H}-indol-3-yl)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 
A1A2Y "Create component" 2024-08-20 RCSB 
A1A2Y "Modify PCM"       2024-09-27 PDBE 
A1A2Y "Initial release"  2024-11-06 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1A2Y 
_pdbx_chem_comp_pcm.modified_residue_id                TRP 
_pdbx_chem_comp_pcm.type                               Methoxylation 
_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      ? 
# 
