data_W5I
# 
_chem_comp.id                                    W5I 
_chem_comp.name                                  "methyl (2~{R})-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-28 
_chem_comp.pdbx_modified_date                    2023-08-25 
_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                        211.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W5I 
_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        8ORA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
W5I N1  N1  N 0 1 N N N 35.583 -37.148 -11.224 1.198  1.505  -0.941 N1  W5I 1  
W5I C2  C1  C 0 1 Y N N 34.153 -35.652 -13.254 -0.623 -0.321 0.468  C2  W5I 2  
W5I C3  C2  C 0 1 Y N N 34.969 -34.638 -13.741 -1.459 0.778  0.550  C3  W5I 3  
W5I C4  C3  C 0 1 Y N N 34.617 -33.321 -13.463 -2.805 0.649  0.251  C4  W5I 4  
W5I C5  C4  C 0 1 Y N N 33.479 -33.026 -12.720 -3.314 -0.588 -0.133 C5  W5I 5  
W5I C6  C5  C 0 1 Y N N 32.663 -34.036 -12.236 -2.472 -1.685 -0.214 C6  W5I 6  
W5I C7  C6  C 0 1 N N N 34.429 -36.987 -13.492 0.840  -0.180 0.800  C7  W5I 7  
W5I C8  C7  C 0 1 N N R 35.595 -37.518 -12.657 1.618  0.179  -0.467 C8  W5I 8  
W5I C9  C8  C 0 1 N N N 35.722 -39.038 -12.978 3.094  0.199  -0.162 C9  W5I 9  
W5I C10 C9  C 0 1 N N N 33.983 -39.866 -11.420 5.201  -0.855 0.195  C10 W5I 10 
W5I C1  C10 C 0 1 Y N N 33.014 -35.350 -12.511 -1.129 -1.549 0.087  C1  W5I 11 
W5I O1  O1  O 0 1 N N N 33.209 -31.713 -12.495 -4.635 -0.720 -0.427 O1  W5I 12 
W5I O2  O2  O 0 1 N N N 35.354 -32.261 -13.895 -3.628 1.729  0.332  O2  W5I 13 
W5I O3  O3  O 0 1 N N N 36.165 -39.236 -14.325 3.656  1.251  0.032  O3  W5I 14 
W5I O4  O4  O 0 1 N N N 34.511 -39.816 -12.751 3.783  -0.951 -0.104 O4  W5I 15 
W5I H1  H1  H 0 1 N N N 36.382 -37.542 -10.771 0.226  1.500  -1.214 H1  W5I 16 
W5I H2  H2  H 0 1 N N N 35.608 -36.152 -11.137 1.374  2.211  -0.242 H2  W5I 17 
W5I H4  H4  H 0 1 N N N 35.852 -34.866 -14.319 -1.061 1.737  0.849  H4  W5I 18 
W5I H5  H5  H 0 1 N N N 31.778 -33.807 -11.661 -2.864 -2.646 -0.511 H5  W5I 19 
W5I H6  H6  H 0 1 N N N 33.532 -37.577 -13.255 0.970  0.608  1.542  H6  W5I 20 
W5I H7  H7  H 0 1 N N N 34.677 -37.108 -14.557 1.213  -1.122 1.201  H7  W5I 21 
W5I H8  H8  H 0 1 N N N 36.498 -37.056 -13.083 1.417  -0.563 -1.240 H8  W5I 22 
W5I H10 H10 H 0 1 N N N 33.075 -40.487 -11.408 5.637  -1.854 0.211  H10 W5I 23 
W5I H11 H11 H 0 1 N N N 34.734 -40.302 -10.744 5.694  -0.256 -0.570 H11 W5I 24 
W5I H12 H12 H 0 1 N N N 33.735 -38.848 -11.085 5.336  -0.384 1.168  H12 W5I 25 
W5I H13 H13 H 0 1 N N N 32.393 -36.153 -12.142 -0.474 -2.405 0.023  H13 W5I 26 
W5I H14 H14 H 0 1 N N N 32.414 -31.636 -11.981 -4.848 -0.566 -1.358 H14 W5I 27 
W5I H15 H15 H 0 1 N N N 34.949 -31.453 -13.603 -3.696 2.234  -0.490 H15 W5I 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 
W5I O3  C9  DOUB N N 1  
W5I O2  C4  SING N N 2  
W5I C3  C4  DOUB Y N 3  
W5I C3  C2  SING Y N 4  
W5I C7  C2  SING N N 5  
W5I C7  C8  SING N N 6  
W5I C4  C5  SING Y N 7  
W5I C2  C1  DOUB Y N 8  
W5I C9  O4  SING N N 9  
W5I C9  C8  SING N N 10 
W5I O4  C10 SING N N 11 
W5I C5  O1  SING N N 12 
W5I C5  C6  DOUB Y N 13 
W5I C8  N1  SING N N 14 
W5I C1  C6  SING Y N 15 
W5I N1  H1  SING N N 16 
W5I N1  H2  SING N N 17 
W5I C3  H4  SING N N 18 
W5I C6  H5  SING N N 19 
W5I C7  H6  SING N N 20 
W5I C7  H7  SING N N 21 
W5I C8  H8  SING N N 22 
W5I C10 H10 SING N N 23 
W5I C10 H11 SING N N 24 
W5I C10 H12 SING N N 25 
W5I C1  H13 SING N N 26 
W5I O1  H14 SING N N 27 
W5I O2  H15 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 
W5I InChI            InChI                1.06  "InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m1/s1" 
W5I InChIKey         InChI                1.06  XBBDACCLCFWBSI-SSDOTTSWSA-N                                                                      
W5I SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@H](N)Cc1ccc(O)c(O)c1"                                                                 
W5I SMILES           CACTVS               3.385 "COC(=O)[CH](N)Cc1ccc(O)c(O)c1"                                                                  
W5I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)[C@@H](Cc1ccc(c(c1)O)O)N"                                                                
W5I SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)C(Cc1ccc(c(c1)O)O)N"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           W5I 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "methyl (2~{R})-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W5I "Create component" 2023-04-28 PDBE 
W5I "Initial release"  2023-08-30 RCSB 
# 
