data_W92
# 
_chem_comp.id                                    W92 
_chem_comp.name                                  "(1R,4R,5S,6R)-4-azanyl-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-22 
_chem_comp.pdbx_modified_date                    2024-07-26 
_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                        187.150 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W92 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
W92 C10 C1 C 0 1 N N R N N N ? ? ? -1.192 0.235  0.237  C10 W92 1  
W92 C13 C2 C 0 1 N N N N N N ? ? ? -2.291 -0.743 -0.091 C13 W92 2  
W92 O01 O1 O 0 1 N N N N N N ? ? ? -0.041 2.100  -0.617 O01 W92 3  
W92 O02 O2 O 0 1 N N N N N N ? ? ? 2.706  -1.513 -0.520 O02 W92 4  
W92 O03 O3 O 0 1 N N N N N N ? ? ? 3.867  -0.071 0.687  O03 W92 5  
W92 O04 O4 O 0 1 N N N N N N ? ? ? -2.152 -1.526 -1.000 O04 W92 6  
W92 O05 O5 O 0 1 N N N N N N ? ? ? -3.425 -0.743 0.628  O05 W92 7  
W92 N06 N1 N 0 1 N N N N N N ? ? ? -1.130 0.485  1.683  N06 W92 8  
W92 C07 C3 C 0 1 N N S N N N ? ? ? 0.171  -0.270 -0.294 C07 W92 9  
W92 C08 C4 C 0 1 N N R N N N ? ? ? 0.847  0.995  -0.858 C08 W92 10 
W92 C09 C5 C 0 1 N N R N N N ? ? ? 1.445  0.274  0.354  C09 W92 11 
W92 C11 C6 C 0 1 N N N N N N ? ? ? -1.381 1.560  -0.545 C11 W92 12 
W92 C12 C7 C 0 1 N N N N N N ? ? ? 2.719  -0.502 0.141  C12 W92 13 
W92 H1  H1 H 0 1 N N N N N N ? ? ? 4.658  -0.602 0.522  H1  W92 14 
W92 H2  H2 H 0 1 N N N N N N ? ? ? -4.101 -1.389 0.381  H2  W92 15 
W92 H3  H3 H 0 1 N N N N N N ? ? ? -2.004 0.858  2.023  H3  W92 16 
W92 H4  H4 H 0 1 N N N N N N ? ? ? -0.875 -0.353 2.184  H4  W92 17 
W92 H6  H6 H 0 1 N N N N N N ? ? ? 0.189  -1.223 -0.822 H6  W92 18 
W92 H7  H7 H 0 1 N N N N N N ? ? ? 1.367  0.972  -1.815 H7  W92 19 
W92 H8  H8 H 0 1 N N N N N N ? ? ? -1.769 1.364  -1.544 H8  W92 20 
W92 H9  H9 H 0 1 N N N N N N ? ? ? -2.042 2.235  -0.001 H9  W92 21 
W92 H5  H5 H 0 1 N N N N N N ? ? ? 1.347  0.759  1.325  H5  W92 22 
# 
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 
W92 C10 C13 SING N N 1  
W92 C10 N06 SING N N 2  
W92 C10 C07 SING N N 3  
W92 C10 C11 SING N N 4  
W92 C13 O04 DOUB N N 5  
W92 C13 O05 SING N N 6  
W92 O01 C08 SING N N 7  
W92 O01 C11 SING N N 8  
W92 O02 C12 DOUB N N 9  
W92 O03 C12 SING N N 10 
W92 C07 C08 SING N N 11 
W92 C07 C09 SING N N 12 
W92 C08 C09 SING N N 13 
W92 C09 C12 SING N N 14 
W92 O03 H1  SING N N 15 
W92 O05 H2  SING N N 16 
W92 N06 H3  SING N N 17 
W92 N06 H4  SING N N 18 
W92 C07 H6  SING N N 19 
W92 C08 H7  SING N N 20 
W92 C11 H8  SING N N 21 
W92 C11 H9  SING N N 22 
W92 C09 H5  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 
W92 InChI            InChI                1.06  "InChI=1S/C7H9NO5/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2?,3-,4+,7+/m1/s1" 
W92 InChIKey         InChI                1.06  YASVRZWVUGJELU-BXPDIHNCSA-N                                                                            
W92 SMILES_CANONICAL CACTVS               3.385 "N[C@]1(CO[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O"                                                         
W92 SMILES           CACTVS               3.385 "N[C]1(CO[CH]2[CH]([CH]12)C(O)=O)C(O)=O"                                                               
W92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@]([C@@H]2[C@H]([C@@H]2O1)C(=O)O)(C(=O)O)N"                                                       
W92 SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C2C(C2O1)C(=O)O)(C(=O)O)N"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           W92 
_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        "(1~{R},4~{R},5~{S},6~{R})-4-azanyl-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic 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 
W92 "Create component" 2023-09-22 PDBJ 
W92 "Initial release"  2024-07-31 RCSB 
# 
