data_4II
# 
_chem_comp.id                                    4II 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-(4-azidophenyl)propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H10 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-08-19 
_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                        206.201 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     4II 
_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        6HCS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
4II N1  N1  N 0  1 N N N N N N 28.329 0.513  50.727 3.870  -0.580 0.139  N1  4II 1  
4II N2  N2  N 1  1 N N N N N N 28.343 0.368  49.544 4.522  0.316  0.329  N2  4II 2  
4II N3  N3  N -1 1 N N N N N N 28.328 0.229  48.355 5.173  1.212  0.520  N3  4II 3  
4II C   C   C 0  1 N N N Y N Y 32.502 -3.295 53.353 -3.820 0.366  0.172  C   4II 4  
4II O   O   O 0  1 N N N Y N Y 31.353 -3.847 52.980 -4.623 -0.534 0.108  O   4II 5  
4II CA  CA  C 0  1 N N S Y N N 32.661 -2.472 54.585 -2.367 0.062  0.434  CA  4II 6  
4II N   N   N 0  1 N N N Y Y N 33.784 -3.003 55.234 -2.247 -1.273 1.036  N   4II 7  
4II CB  CB  C 0  1 N N N N N N 32.921 -0.889 54.190 -1.593 0.098  -0.885 CB  4II 8  
4II CG  CG  C 0  1 Y N N N N N 31.715 -0.488 53.190 -0.122 -0.084 -0.609 CG  4II 9  
4II CD2 CD2 C 0  1 Y N N N N N 30.663 -0.032 53.727 0.420  -1.363 -0.592 CD2 4II 10 
4II CE2 CE2 C 0  1 Y N N N N N 29.584 0.288  52.955 1.749  -1.545 -0.344 CE2 4II 11 
4II CZ  CZ  C 0  1 Y N N N N N 29.665 0.101  51.640 2.577  -0.419 -0.103 CZ  4II 12 
4II CE1 CE1 C 0  1 Y N N N N N 30.752 -0.395 51.073 2.008  0.880  -0.125 CE1 4II 13 
4II CD1 CD1 C 0  1 Y N N N N N 31.808 -0.707 51.869 0.677  1.028  -0.381 CD1 4II 14 
4II OXT OXT O 0  1 N Y N Y N Y 33.542 -3.683 52.457 -4.221 1.637  0.011  OXT 4II 15 
4II HA  H2  H 0  1 N N N Y N N 31.758 -2.532 55.210 -1.957 0.806  1.117  H2  4II 16 
4II H   H3  H 0  1 N N N Y Y N 33.953 -2.495 56.078 -2.696 -1.305 1.939  H3  4II 17 
4II H2  H4  H 0  1 N Y N Y Y N 33.619 -3.965 55.452 -2.621 -1.982 0.421  H4  4II 18 
4II H6  H6  H 0  1 N N N N N N 33.892 -0.773 53.687 -1.943 -0.704 -1.534 H6  4II 19 
4II H7  H7  H 0  1 N N N N N N 32.898 -0.259 55.092 -1.754 1.058  -1.375 H7  4II 20 
4II H8  H8  H 0  1 N N N N N N 30.619 0.104  54.798 -0.214 -2.218 -0.775 H8  4II 21 
4II H9  H9  H 0  1 N N N N N N 28.684 0.684  53.402 2.167  -2.540 -0.331 H9  4II 22 
4II H10 H10 H 0  1 N N N N N N 30.799 -0.548 50.005 2.626  1.746  0.057  H10 4II 23 
4II H11 H11 H 0  1 N N N N N N 32.709 -1.125 51.445 0.241  2.016  -0.398 H11 4II 24 
4II HXT H12 H 0  1 N Y N Y N Y 33.186 -4.254 51.786 -5.162 1.782  -0.155 H12 4II 25 
# 
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 
4II N3  N2  DOUB N N 1  
4II N2  N1  DOUB N N 2  
4II N1  CZ  SING N N 3  
4II CE1 CZ  DOUB Y N 4  
4II CE1 CD1 SING Y N 5  
4II CZ  CE2 SING Y N 6  
4II CD1 CG  DOUB Y N 7  
4II CE2 CD2 DOUB Y N 8  
4II O   C   DOUB N N 9  
4II CG  CD2 SING Y N 10 
4II CG  CB  SING N N 11 
4II C   CA  SING N N 12 
4II CB  CA  SING N N 13 
4II CA  N   SING N N 14 
4II C   OXT SING N N 15 
4II CA  HA  SING N N 16 
4II N   H   SING N N 17 
4II N   H2  SING N N 18 
4II CB  H6  SING N N 19 
4II CB  H7  SING N N 20 
4II CD2 H8  SING N N 21 
4II CE2 H9  SING N N 22 
4II CE1 H10 SING N N 23 
4II CD1 H11 SING N N 24 
4II OXT HXT SING N N 25 
# 
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 
4II InChI            InChI                1.03  "InChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8H,5,10H2,(H,14,15)/t8-/m0/s1" 
4II InChIKey         InChI                1.03  NEMHIKRLROONTL-QMMMGPOBSA-N                                                                    
4II SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1ccc(cc1)N=[N+]=[N-])C(O)=O"                                                        
4II SMILES           CACTVS               3.385 "N[CH](Cc1ccc(cc1)N=[N+]=[N-])C(O)=O"                                                          
4II SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C[C@@H](C(=O)O)N)N=[N+]=[N-]"                                                        
4II SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CC(C(=O)O)N)N=[N+]=[N-]"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           4II 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanyl-3-(4-azidophenyl)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 
4II "Create component"   2018-08-19 EBI  
4II "Initial release"    2018-12-05 RCSB 
4II "Other modification" 2019-04-17 PDBE 
4II "Modify backbone"    2023-11-03 PDBE 
# 
