data_A1LWG
# 
_chem_comp.id                                    A1LWG 
_chem_comp.name                                  "(2~{R})-2-[2-(1~{H}-indol-3-yl)ethylamino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-15 
_chem_comp.pdbx_modified_date                    2024-11-15 
_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                        232.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LWG 
_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        8X4S 
_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 
A1LWG C    C1  C 0 1 N N N N N N 24.373 59.787 36.116 4.615  0.065  -0.102 C    A1LWG 1  
A1LWG CA   C2  C 0 1 N N R N N N 24.374 58.309 36.459 3.218  -0.361 -0.472 CA   A1LWG 2  
A1LWG CB   C3  C 0 1 N N N N N N 25.742 57.744 35.993 3.135  -1.889 -0.477 CB   A1LWG 3  
A1LWG C06  C4  C 0 1 N N N N N N 23.824 56.955 38.595 0.927  0.315  -0.080 C06  A1LWG 4  
A1LWG C07  C5  C 0 1 N N N N N N 23.633 57.010 40.120 -0.035 0.878  0.969  C07  A1LWG 5  
A1LWG C08  C6  C 0 1 Y N N N N N 24.903 56.895 41.010 -1.409 1.020  0.366  C08  A1LWG 6  
A1LWG C09  C7  C 0 1 Y N N N N N 26.093 56.265 40.637 -1.926 2.125  -0.192 C09  A1LWG 7  
A1LWG C11  C8  C 0 1 Y N N N N N 26.424 57.035 42.711 -3.537 0.568  -0.361 C11  A1LWG 8  
A1LWG C12  C9  C 0 1 Y N N N N N 25.101 57.382 42.333 -2.431 -0.025 0.273  C12  A1LWG 9  
A1LWG C13  C10 C 0 1 Y N N N N N 24.311 58.090 43.267 -2.488 -1.365 0.664  C13  A1LWG 10 
A1LWG C14  C11 C 0 1 Y N N N N N 24.787 58.451 44.558 -3.620 -2.092 0.428  C14  A1LWG 11 
A1LWG C15  C12 C 0 1 Y N N N N N 26.117 58.101 44.911 -4.714 -1.511 -0.198 C15  A1LWG 12 
A1LWG C16  C13 C 0 1 Y N N N N N 26.943 57.412 43.988 -4.680 -0.192 -0.592 C16  A1LWG 13 
A1LWG N    N1  N 0 1 N N N N N N 24.082 58.307 37.961 2.266  0.178  0.508  N    A1LWG 14 
A1LWG N10  N2  N 0 1 Y N N N N N 26.991 56.364 41.666 -3.198 1.875  -0.631 N10  A1LWG 15 
A1LWG O    O1  O 0 1 N N N N N N 23.744 60.604 36.824 4.799  0.747  0.877  O    A1LWG 16 
A1LWG H031 H2  H 0 0 N N N N N N 23.562 57.798 35.921 2.973  0.019  -1.464 H031 A1LWG 17 
A1LWG H043 H3  H 0 0 N N N N N N 25.792 56.669 36.221 3.380  -2.269 0.514  H043 A1LWG 18 
A1LWG H042 H4  H 0 0 N N N N N N 25.850 57.894 34.909 2.124  -2.197 -0.745 H042 A1LWG 19 
A1LWG H041 H5  H 0 0 N N N N N N 26.553 58.268 36.519 3.841  -2.289 -1.205 H041 A1LWG 20 
A1LWG H062 H6  H 0 0 N N N N N N 22.914 56.530 38.147 0.573  -0.661 -0.410 H062 A1LWG 21 
A1LWG H061 H7  H 0 0 N N N N N N 24.681 56.300 38.376 0.972  0.993  -0.932 H061 A1LWG 22 
A1LWG H071 H8  H 0 0 N N N N N N 23.151 57.970 40.357 -0.080 0.201  1.822  H071 A1LWG 23 
A1LWG H072 H9  H 0 0 N N N N N N 22.961 56.184 40.397 0.319  1.855  1.299  H072 A1LWG 24 
A1LWG H091 H10 H 0 0 N N N N N N 26.275 55.779 39.690 -1.414 3.072  -0.282 H091 A1LWG 25 
A1LWG H131 H11 H 0 0 N N N N N N 23.305 58.368 42.989 -1.640 -1.824 1.151  H131 A1LWG 26 
A1LWG H141 H12 H 0 0 N N N N N N 24.151 58.979 45.253 -3.664 -3.128 0.731  H141 A1LWG 27 
A1LWG H151 H13 H 0 0 N N N N N N 26.501 58.361 45.887 -5.602 -2.099 -0.378 H151 A1LWG 28 
A1LWG H161 H14 H 0 0 N N N N N N 27.963 57.172 44.249 -5.535 0.251  -1.081 H161 A1LWG 29 
A1LWG H051 H15 H 0 0 N N N N N N 24.868 58.715 38.424 2.239  -0.394 1.339  H051 A1LWG 30 
A1LWG H101 H17 H 0 0 N N N N N N 27.922 56.000 41.654 -3.774 2.522  -1.068 H101 A1LWG 31 
A1LWG OXT  O2  O 0 1 N N N N N N ?      ?      ?      5.656  -0.319 -0.858 O1   A1LWG 32 
A1LWG H1   H1  H 0 1 N N N N N N ?      ?      ?      6.534  -0.025 -0.579 H1   A1LWG 33 
# 
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 
A1LWG C   O    DOUB N N 1  
A1LWG CA  C    SING N N 2  
A1LWG CB  CA   SING N N 3  
A1LWG N   CA   SING N N 4  
A1LWG C06 N    SING N N 5  
A1LWG C07 C06  SING N N 6  
A1LWG C08 C07  SING N N 7  
A1LWG C09 C08  DOUB Y N 8  
A1LWG N10 C09  SING Y N 9  
A1LWG C11 N10  SING Y N 10 
A1LWG C12 C11  DOUB Y N 11 
A1LWG C13 C12  SING Y N 12 
A1LWG C14 C13  DOUB Y N 13 
A1LWG C15 C14  SING Y N 14 
A1LWG C16 C15  DOUB Y N 15 
A1LWG C08 C12  SING Y N 16 
A1LWG C11 C16  SING Y N 17 
A1LWG CA  H031 SING N N 18 
A1LWG CB  H043 SING N N 19 
A1LWG CB  H042 SING N N 20 
A1LWG CB  H041 SING N N 21 
A1LWG C06 H062 SING N N 22 
A1LWG C06 H061 SING N N 23 
A1LWG C07 H071 SING N N 24 
A1LWG C07 H072 SING N N 25 
A1LWG C09 H091 SING N N 26 
A1LWG C13 H131 SING N N 27 
A1LWG C14 H141 SING N N 28 
A1LWG C15 H151 SING N N 29 
A1LWG C16 H161 SING N N 30 
A1LWG N   H051 SING N N 31 
A1LWG N10 H101 SING N N 32 
A1LWG C   OXT  SING N N 33 
A1LWG OXT H1   SING N N 34 
# 
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 
A1LWG InChI            InChI                1.06  "InChI=1S/C13H16N2O2/c1-9(13(16)17)14-7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14-15H,6-7H2,1H3,(H,16,17)" 
A1LWG InChIKey         InChI                1.06  BGXZBALMOFWVRC-UHFFFAOYSA-N                                                                                
A1LWG SMILES_CANONICAL CACTVS               3.385 "C[C@@H](NCCc1c[nH]c2ccccc12)C(O)=O"                                                                       
A1LWG SMILES           CACTVS               3.385 "C[CH](NCCc1c[nH]c2ccccc12)C(O)=O"                                                                         
A1LWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C(=O)O)NCCc1c[nH]c2c1cccc2"                                                                        
A1LWG SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)O)NCCc1c[nH]c2c1cccc2"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1LWG 
_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~{R})-2-[2-(1~{H}-indol-3-yl)ethylamino]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 
A1LWG "Create component" 2024-01-15 PDBJ 
A1LWG "Modify PCM"       2024-09-27 PDBE 
A1LWG "Initial release"  2024-11-20 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1LWG 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical 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               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   N 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
