data_A1ADW
# 
_chem_comp.id                                    A1ADW 
_chem_comp.name                                  "(2S)-2-amino-3-(2-methylphenyl)propane-1,1-diol" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-29 
_chem_comp.pdbx_modified_date                    2024-03-08 
_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                        179.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ADW 
_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        8VTO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1ADW C11 C1  C 0 1 Y N N N N N 89.015 -29.653 28.860 -3.621 -0.369 0.356  C11 A1ADW 1  
A1ADW C10 C2  C 0 1 Y N N N N N 89.135 -30.414 30.012 -2.980 0.828  0.097  C10 A1ADW 2  
A1ADW C2  C3  C 0 1 N N S N N N 87.652 -26.475 32.567 1.367  -0.133 0.453  C2  A1ADW 3  
A1ADW C23 C4  C 0 1 N N N N N N 88.845 -30.802 32.471 -0.950 2.139  -0.554 C23 A1ADW 4  
A1ADW C3  C5  C 0 1 N N N N N N 86.847 -25.904 33.717 2.820  -0.249 0.072  C3  A1ADW 5  
A1ADW C5  C6  C 0 1 N N N N N N 87.681 -28.022 32.608 0.495  -0.353 -0.785 C5  A1ADW 6  
A1ADW C6  C7  C 0 1 Y N N N N N 88.160 -28.639 31.310 -0.957 -0.359 -0.382 C6  A1ADW 7  
A1ADW C7  C8  C 0 1 Y N N N N N 88.047 -27.889 30.140 -1.598 -1.556 -0.124 C7  A1ADW 8  
A1ADW C8  C9  C 0 1 Y N N N N N 88.714 -29.928 31.249 -1.648 0.834  -0.272 C8  A1ADW 9  
A1ADW C9  C10 C 0 1 Y N N N N N 88.473 -28.396 28.924 -2.930 -1.561 0.245  C9  A1ADW 10 
A1ADW N1  N1  N 0 1 N N N N N N 89.035 -25.936 32.607 1.111  1.206  1.001  N1  A1ADW 11 
A1ADW OXT O1  O 0 1 N Y N N N N 85.562 -26.151 33.707 3.383  -1.460 -0.068 OXT A1ADW 12 
A1ADW O1  O2  O 0 1 N N N N N N 86.948 -26.276 35.090 3.479  0.747  -0.109 O1  A1ADW 13 
A1ADW H1  H1  H 0 1 N N N N N N 89.348 -30.050 27.913 -4.661 -0.373 0.649  H1  A1ADW 14 
A1ADW H2  H2  H 0 1 N N N N N N 89.563 -31.404 29.950 -3.520 1.760  0.183  H2  A1ADW 15 
A1ADW H3  H3  H 0 1 N N N N N N 87.178 -26.168 31.623 1.128  -0.885 1.205  H3  A1ADW 16 
A1ADW H4  H4  H 0 1 N N N N N N 89.822 -30.626 32.945 -0.508 2.521  0.366  H4  A1ADW 17 
A1ADW H5  H5  H 0 1 N N N N N N 88.042 -30.559 33.183 -0.166 1.979  -1.294 H5  A1ADW 18 
A1ADW H6  H6  H 0 1 N N N N N N 88.766 -31.859 32.176 -1.670 2.861  -0.938 H6  A1ADW 19 
A1ADW H7  H7  H 0 1 N N N N N N 86.664 -28.386 32.815 0.671  0.450  -1.500 H7  A1ADW 20 
A1ADW H8  H8  H 0 1 N N N N N N 88.356 -28.339 33.417 0.749  -1.309 -1.242 H8  A1ADW 21 
A1ADW H9  H9  H 0 1 N N N N N N 87.621 -26.898 30.183 -1.058 -2.487 -0.210 H9  A1ADW 22 
A1ADW H10 H10 H 0 1 N N N N N N 88.378 -27.802 28.027 -3.431 -2.496 0.448  H10 A1ADW 23 
A1ADW H11 H11 H 0 1 N N N N N N 89.005 -24.937 32.580 1.626  1.352  1.856  H11 A1ADW 24 
A1ADW H12 H12 H 0 1 N Y N N N N 89.484 -26.233 33.450 1.325  1.921  0.322  H12 A1ADW 25 
A1ADW HXT H13 H 0 1 N Y N N N N 85.290 -26.449 34.567 4.318  -1.484 -0.314 H13 A1ADW 26 
# 
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 
A1ADW C11 C9  DOUB Y N 1  
A1ADW C11 C10 SING Y N 2  
A1ADW C9  C7  SING Y N 3  
A1ADW C10 C8  DOUB Y N 4  
A1ADW C7  C6  DOUB Y N 5  
A1ADW C8  C6  SING Y N 6  
A1ADW C8  C23 SING N N 7  
A1ADW C6  C5  SING N N 8  
A1ADW C2  N1  SING N N 9  
A1ADW C2  C5  SING N N 10 
A1ADW C2  C3  SING N N 11 
A1ADW OXT C3  SING N N 12 
A1ADW C3  O1  DOUB N N 13 
A1ADW C11 H1  SING N N 14 
A1ADW C10 H2  SING N N 15 
A1ADW C2  H3  SING N N 16 
A1ADW C23 H4  SING N N 17 
A1ADW C23 H5  SING N N 18 
A1ADW C23 H6  SING N N 19 
A1ADW C5  H7  SING N N 20 
A1ADW C5  H8  SING N N 21 
A1ADW C7  H9  SING N N 22 
A1ADW C9  H10 SING N N 23 
A1ADW N1  H11 SING N N 24 
A1ADW N1  H12 SING N N 25 
A1ADW OXT HXT SING N N 26 
# 
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 
A1ADW SMILES           ACDLabs              12.01 "NC(Cc1ccccc1C)C(=O)O"                                                                       
A1ADW InChI            InChI                1.06  "InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1" 
A1ADW InChIKey         InChI                1.06  NHBKDLSKDKUGSB-VIFPVBQESA-N                                                                  
A1ADW SMILES_CANONICAL CACTVS               3.385 "Cc1ccccc1C[C@H](N)C(O)=O"                                                                   
A1ADW SMILES           CACTVS               3.385 "Cc1ccccc1C[CH](N)C(O)=O"                                                                    
A1ADW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1C[C@@H](C(=O)O)N"                                                                  
A1ADW SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1CC(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 
A1ADW "SYSTEMATIC NAME" ACDLabs              12.01 2-methyl-L-phenylalanine                            
A1ADW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-3-(2-methylphenyl)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 
A1ADW "Create component" 2024-01-29 RCSB 
A1ADW "Initial release"  2024-03-13 RCSB 
# 
