data_2L5
# 
_chem_comp.id                                    2L5 
_chem_comp.name                                  2-chloro-L-phenylalanine 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H10 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-25 
_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                        199.634 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2L5 
_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        4MY6 
_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 
2L5 CL  CL  CL 0 0 N N N N N N 24.064 -9.555  -13.965 0.756  -2.205 -0.088 CL  2L5 1  
2L5 C15 C15 C  0 1 Y N N N N N 24.472 -8.989  -15.539 1.563  -0.672 0.024  C15 2L5 2  
2L5 C19 C19 C  0 1 Y N N N N N 25.381 -9.758  -16.306 2.895  -0.564 -0.333 C19 2L5 3  
2L5 C18 C18 C  0 1 Y N N N N N 25.712 -9.281  -17.566 3.537  0.657  -0.244 C18 2L5 4  
2L5 C17 C17 C  0 1 Y N N N N N 25.197 -8.091  -18.078 2.848  1.770  0.201  C17 2L5 5  
2L5 C16 C16 C  0 1 Y N N N N N 24.297 -7.318  -17.296 1.517  1.662  0.559  C16 2L5 6  
2L5 C14 C14 C  0 1 Y N N N N N 23.960 -7.750  -16.006 0.872  0.443  0.464  C14 2L5 7  
2L5 C13 C13 C  0 1 N N N N N N 22.981 -6.954  -15.166 -0.579 0.325  0.854  C13 2L5 8  
2L5 CA  C12 C  0 1 N N S Y N N 21.523 -7.453  -15.296 -1.448 0.347  -0.405 C12 2L5 9  
2L5 N   N4  N  0 1 N N N Y Y N 21.070 -7.465  -16.720 -1.327 1.656  -1.061 N4  2L5 10 
2L5 C   C11 C  0 1 N N N Y N Y 20.640 -6.513  -14.561 -2.887 0.107  -0.025 C11 2L5 11 
2L5 O   O4  O  0 1 N N N Y N Y 20.292 -5.471  -15.064 -3.651 1.038  0.066  O4  2L5 12 
2L5 H1  H1  H  0 1 N N N N N N 25.799 -10.678 -15.926 3.434  -1.433 -0.681 H1  2L5 13 
2L5 H20 H2  H  0 1 N N N N N N 26.396 -9.854  -18.174 4.577  0.742  -0.523 H2  2L5 14 
2L5 H3  H3  H  0 1 N N N N N N 25.481 -7.758  -19.065 3.350  2.723  0.271  H3  2L5 15 
2L5 H4  H4  H  0 1 N N N N N N 23.876 -6.406  -17.692 0.979  2.531  0.908  H4  2L5 16 
2L5 H5  H5  H  0 1 N N N N N N 23.284 -7.029  -14.111 -0.737 -0.612 1.388  H5  2L5 17 
2L5 H6  H6  H  0 1 N N N N N N 23.021 -5.902  -15.485 -0.851 1.161  1.498  H6  2L5 18 
2L5 HA  H7  H  0 1 N N N Y N N 21.444 -8.463  -14.867 -1.117 -0.434 -1.089 H7  2L5 19 
2L5 H   H8  H  0 1 N N N Y Y N 20.126 -7.792  -16.767 -1.628 2.398  -0.446 H8  2L5 20 
2L5 H2  H9  H  0 1 N Y N Y Y N 21.121 -6.539  -17.094 -0.383 1.813  -1.382 H9  2L5 21 
2L5 OXT OXT O  0 1 N Y N Y N Y ?      ?       ?       -3.319 -1.142 0.211  OXT 2L5 22 
2L5 HXT HXT H  0 1 N Y N Y N Y ?      ?       ?       -4.250 -1.246 0.450  HXT 2L5 23 
# 
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 
2L5 C17 C18 DOUB Y N 1  
2L5 C17 C16 SING Y N 2  
2L5 C18 C19 SING Y N 3  
2L5 C16 C14 DOUB Y N 4  
2L5 N   CA  SING N N 5  
2L5 C19 C15 DOUB Y N 6  
2L5 C14 C15 SING Y N 7  
2L5 C14 C13 SING N N 8  
2L5 C15 CL  SING N N 9  
2L5 CA  C13 SING N N 10 
2L5 CA  C   SING N N 11 
2L5 O   C   DOUB N N 12 
2L5 C19 H1  SING N N 13 
2L5 C18 H20 SING N N 14 
2L5 C17 H3  SING N N 15 
2L5 C16 H4  SING N N 16 
2L5 C13 H5  SING N N 17 
2L5 C13 H6  SING N N 18 
2L5 CA  HA  SING N N 19 
2L5 N   H   SING N N 20 
2L5 N   H2  SING N N 21 
2L5 C   OXT SING N N 22 
2L5 OXT HXT SING N N 23 
# 
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 
2L5 SMILES           ACDLabs              12.01 "Clc1ccccc1CC(C(=O)O)N"                                                                   
2L5 InChI            InChI                1.03  "InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" 
2L5 InChIKey         InChI                1.03  CVZZNRXMDCOHBG-QMMMGPOBSA-N                                                               
2L5 SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1ccccc1Cl)C(O)=O"                                                              
2L5 SMILES           CACTVS               3.385 "N[CH](Cc1ccccc1Cl)C(O)=O"                                                                
2L5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C[C@@H](C(=O)O)N)Cl"                                                          
2L5 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)CC(C(=O)O)N)Cl"                                                               
# 
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 
2L5 "SYSTEMATIC NAME" ACDLabs              12.01 2-chloro-L-phenylalanine                         
2L5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(2-chlorophenyl)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 
2L5 "Create component" 2013-11-25 RCSB 
2L5 "Initial release"  2014-10-15 RCSB 
2L5 "Modify backbone"  2023-11-03 PDBE 
# 
