data_LWI
# 
_chem_comp.id                                    LWI 
_chem_comp.name                                  "2-(aminomethyl)-L-phenylalanine" 
_chem_comp.type                                  "L-peptide linking" 
_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                     2020-06-09 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                       F 
_chem_comp.three_letter_code                     LWI 
_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        6XCI 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
LWI N   N   N 0 1 N N N Y Y N -34.498 -35.424 18.771 -1.225 1.602  -1.079 N   LWI 1  
LWI CA  CA  C 0 1 N N S Y N N -33.143 -35.540 18.252 -1.379 0.326  -0.366 CA  LWI 2  
LWI CB  CB  C 0 1 N N N N N N -32.744 -37.016 18.004 -0.508 0.337  0.892  CB  LWI 3  
LWI C   C   C 0 1 N N N Y N Y -33.044 -34.749 16.943 -2.822 0.140  0.023  C   LWI 4  
LWI O   O   O 0 1 N N N Y N Y -33.539 -35.179 15.893 -3.562 1.094  0.074  O   LWI 5  
LWI C1  C1  C 0 1 Y N N N N N -32.832 -37.821 19.305 0.946  0.378  0.496  C1  LWI 6  
LWI C2  C2  C 0 1 Y N N N N N -33.997 -38.585 19.570 1.597  1.592  0.384  C2  LWI 7  
LWI C3  C3  C 0 1 Y N N N N N -34.125 -39.329 20.750 2.931  1.630  0.022  C3  LWI 8  
LWI C4  C4  C 0 1 Y N N N N N -33.087 -39.314 21.684 3.612  0.454  -0.229 C4  LWI 9  
LWI C5  C5  C 0 1 Y N N N N N -31.937 -38.558 21.430 2.961  -0.760 -0.117 C5  LWI 10 
LWI C6  C6  C 0 1 Y N N N N N -31.791 -37.808 20.247 1.629  -0.798 0.251  C6  LWI 11 
LWI C7  C7  C 0 1 N N N N N N -30.511 -37.002 19.993 0.920  -2.122 0.379  C7  LWI 12 
LWI N8  N8  N 0 1 N N N N N N -29.917 -36.432 21.227 0.114  -2.364 -0.825 N8  LWI 13 
LWI H   H1  H 0 1 N N N Y Y N -34.573 -35.937 19.626 -1.558 2.372  -0.519 H1  LWI 14 
LWI H2  H2  H 0 1 N Y N Y Y N -34.709 -34.461 18.941 -0.266 1.746  -1.359 H2  LWI 15 
LWI HA  H4  H 0 1 N N N Y N N -32.435 -35.108 18.975 -1.069 -0.492 -1.016 H4  LWI 16 
LWI H5  H5  H 0 1 N N N N N N -33.425 -37.455 17.260 -0.747 1.215  1.491  H5  LWI 17 
LWI H6  H6  H 0 1 N N N N N N -31.712 -37.053 17.624 -0.701 -0.564 1.474  H6  LWI 18 
LWI H8  H8  H 0 1 N N N N N N -34.801 -38.593 18.849 1.064  2.511  0.580  H8  LWI 19 
LWI H9  H9  H 0 1 N N N N N N -35.017 -39.908 20.936 3.440  2.579  -0.066 H9  LWI 20 
LWI H10 H10 H 0 1 N N N N N N -33.171 -39.883 22.598 4.654  0.484  -0.513 H10 LWI 21 
LWI H11 H11 H 0 1 N N N N N N -31.141 -38.550 22.160 3.494  -1.679 -0.313 H11 LWI 22 
LWI H12 H12 H 0 1 N N N N N N -29.769 -37.665 19.523 1.656  -2.919 0.489  H12 LWI 23 
LWI H13 H13 H 0 1 N N N N N N -30.750 -36.176 19.308 0.270  -2.103 1.253  H13 LWI 24 
LWI H14 H14 H 0 1 N N N N N N -29.090 -35.921 20.994 0.684  -2.322 -1.657 H14 LWI 25 
LWI H15 H15 H 0 1 N N N N N N -30.576 -35.818 21.662 -0.371 -3.246 -0.764 H15 LWI 26 
LWI OXT O1  O 0 1 N Y N Y N Y -32.372 -33.575 16.959 -3.286 -1.086 0.314  O1  LWI 27 
LWI HXT H3  H 0 1 N Y N Y N Y -32.367 -33.201 16.086 -4.219 -1.155 0.559  H3  LWI 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 
LWI O   C   DOUB N N 1  
LWI C   CA  SING N N 2  
LWI CB  CA  SING N N 3  
LWI CB  C1  SING N N 4  
LWI CA  N   SING N N 5  
LWI C1  C2  DOUB Y N 6  
LWI C1  C6  SING Y N 7  
LWI C2  C3  SING Y N 8  
LWI C7  C6  SING N N 9  
LWI C7  N8  SING N N 10 
LWI C6  C5  DOUB Y N 11 
LWI C3  C4  DOUB Y N 12 
LWI C5  C4  SING Y N 13 
LWI N   H   SING N N 14 
LWI N   H2  SING N N 15 
LWI CA  HA  SING N N 16 
LWI CB  H5  SING N N 17 
LWI CB  H6  SING N N 18 
LWI C2  H8  SING N N 19 
LWI C3  H9  SING N N 20 
LWI C4  H10 SING N N 21 
LWI C5  H11 SING N N 22 
LWI C7  H12 SING N N 23 
LWI C7  H13 SING N N 24 
LWI N8  H14 SING N N 25 
LWI N8  H15 SING N N 26 
LWI C   OXT SING N N 27 
LWI 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 
LWI SMILES           ACDLabs              12.01 "NC(Cc1ccccc1CN)C(O)=O"                                                                           
LWI InChI            InChI                1.03  "InChI=1S/C10H14N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/m0/s1" 
LWI InChIKey         InChI                1.03  RDAKEAJYLGZEEA-VIFPVBQESA-N                                                                       
LWI SMILES_CANONICAL CACTVS               3.385 "NCc1ccccc1C[C@H](N)C(O)=O"                                                                       
LWI SMILES           CACTVS               3.385 "NCc1ccccc1C[CH](N)C(O)=O"                                                                        
LWI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C[C@@H](C(=O)O)N)CN"                                                                  
LWI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CC(C(=O)O)N)CN"                                                                       
# 
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 
LWI "SYSTEMATIC NAME" ACDLabs              12.01 "2-(aminomethyl)-L-phenylalanine"                           
LWI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-3-[2-(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 
LWI "Create component" 2020-06-09 RCSB 
LWI "Initial release"  2021-03-31 RCSB 
LWI "Modify backbone"  2023-11-03 PDBE 
# 
