data_A1ADY
# 
_chem_comp.id                                    A1ADY 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2 O4" 
_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                    2024-10-02 
_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                        210.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ADY 
_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        8VTN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1ADY N1  N1  N 0  1 N N N Y Y N 89.313 -25.851 33.129 -1.370 -1.673 1.159  N1  A1ADY 1  
A1ADY C5  C1  C 0  1 N N N N N N 88.247 -28.069 33.068 -0.610 -0.505 -0.854 C5  A1ADY 2  
A1ADY C6  C2  C 0  1 Y N N N N N 88.723 -28.624 31.746 0.843  -0.640 -0.476 C6  A1ADY 3  
A1ADY C7  C3  C 0  1 Y N N N N N 88.883 -27.775 30.651 1.465  -1.872 -0.553 C7  A1ADY 4  
A1ADY C8  C4  C 0  1 Y N N N N N 88.997 -29.976 31.516 1.554  0.469  -0.057 C8  A1ADY 5  
A1ADY C10 C5  C 0  1 Y N N N N N 89.399 -30.465 30.285 2.886  0.345  0.289  C10 A1ADY 6  
A1ADY C2  C6  C 0  1 N N S N Y N 88.023 -26.551 33.045 -1.460 -0.410 0.414  C2  A1ADY 7  
A1ADY C3  C7  C 0  1 N N N N Y Y 87.159 -26.166 34.196 -2.896 -0.150 0.038  C3  A1ADY 8  
A1ADY C9  C8  C 0  1 Y N N N N N 89.285 -28.247 29.411 2.797  -1.996 -0.205 C9  A1ADY 9  
A1ADY C11 C9  C 0  1 Y N N N N N 89.542 -29.586 29.229 3.508  -0.888 0.217  C11 A1ADY 10 
A1ADY N23 N2  N 1  1 N N N N N N 88.871 -30.959 32.588 0.890  1.789  0.019  N23 A1ADY 11 
A1ADY OXT O1  O 0  1 N Y N N Y Y 85.910 -25.996 33.845 -3.293 1.092  -0.280 OXT A1ADY 12 
A1ADY O24 O2  O -1 1 N N N N N N 87.748 -31.315 32.915 1.487  2.746  0.480  O24 A1ADY 13 
A1ADY O25 O3  O 0  1 N N N N N N 89.893 -31.375 33.114 -0.254 1.919  -0.379 O25 A1ADY 14 
A1ADY H1  H1  H 0  1 N N N Y Y N 89.158 -24.863 33.113 -1.853 -1.607 2.043  H1  A1ADY 15 
A1ADY H2  H2  H 0  1 N Y N Y Y N 89.774 -26.103 33.980 -1.724 -2.443 0.610  H2  A1ADY 16 
A1ADY H4  H4  H 0  1 N N N N N N 87.297 -28.558 33.330 -0.747 0.397  -1.451 H4  A1ADY 17 
A1ADY H5  H5  H 0  1 N N N N N N 89.001 -28.299 33.835 -0.917 -1.375 -1.434 H5  A1ADY 18 
A1ADY H6  H6  H 0  1 N N N N N N 88.688 -26.720 30.773 0.910  -2.737 -0.884 H6  A1ADY 19 
A1ADY H7  H7  H 0  1 N N N N N N 89.598 -31.518 30.152 3.443  1.211  0.616  H7  A1ADY 20 
A1ADY H8  H8  H 0  1 N N N N Y N 87.518 -26.283 32.105 -1.095 0.406  1.037  H8  A1ADY 21 
A1ADY O1  O4  O 0  1 N N N N Y Y 87.208 -26.960 34.956 -3.691 -1.061 0.022  O1  A1ADY 22 
A1ADY H11 H11 H 0  1 N N N N N N 89.397 -27.561 28.585 3.283  -2.959 -0.265 H11 A1ADY 23 
A1ADY H12 H12 H 0  1 N N N N N N 89.855 -29.950 28.262 4.548  -0.985 0.489  H12 A1ADY 24 
A1ADY HXT H13 H 0  1 N Y N N Y Y 85.359 -26.598 34.332 -4.223 1.210  -0.514 HXT A1ADY 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 
A1ADY C11 C9  DOUB Y N 1  
A1ADY C11 C10 SING Y N 2  
A1ADY C9  C7  SING Y N 3  
A1ADY C10 C8  DOUB Y N 4  
A1ADY C7  C6  DOUB Y N 5  
A1ADY C8  C6  SING Y N 6  
A1ADY C8  N23 SING N N 7  
A1ADY C6  C5  SING N N 8  
A1ADY N23 O24 SING N N 9  
A1ADY N23 O25 DOUB N N 10 
A1ADY C2  C5  SING N N 11 
A1ADY C2  N1  SING N N 12 
A1ADY C2  C3  SING N N 13 
A1ADY OXT C3  SING N N 14 
A1ADY N1  H1  SING N N 15 
A1ADY N1  H2  SING N N 16 
A1ADY C5  H4  SING N N 17 
A1ADY C5  H5  SING N N 18 
A1ADY C7  H6  SING N N 19 
A1ADY C10 H7  SING N N 20 
A1ADY C2  H8  SING N N 21 
A1ADY C3  O1  DOUB N N 22 
A1ADY C9  H11 SING N N 23 
A1ADY C11 H12 SING N N 24 
A1ADY 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 
A1ADY SMILES           ACDLabs              12.01 "O=[N+]([O-])c1ccccc1CC(N)C(=O)O"                                                              
A1ADY InChI            InChI                1.06  "InChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1" 
A1ADY InChIKey         InChI                1.06  SDZGVFSSLGTJAJ-ZETCQYMHSA-N                                                                    
A1ADY SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1ccccc1[N+]([O-])=O)C(O)=O"                                                         
A1ADY SMILES           CACTVS               3.385 "N[CH](Cc1ccccc1[N+]([O-])=O)C(O)=O"                                                           
A1ADY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C[C@@H](C(=O)O)N)[N+](=O)[O-]"                                                     
A1ADY SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CC(C(=O)O)N)[N+](=O)[O-]"                                                          
# 
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 
A1ADY "SYSTEMATIC NAME" ACDLabs              12.01 2-nitro-L-phenylalanine                            
A1ADY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-3-(2-nitrophenyl)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 
A1ADY "Create component" 2024-01-29 RCSB 
A1ADY "Initial release"  2024-03-13 RCSB 
A1ADY "Modify PCM"       2024-09-27 PDBE 
A1ADY "Modify backbone"  2024-10-02 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ADY 
_pdbx_chem_comp_pcm.modified_residue_id                PHE 
_pdbx_chem_comp_pcm.type                               Nitration 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
