data_A1HZ6
# 
_chem_comp.id                                    A1HZ6 
_chem_comp.name                                  "(5~{S})-3-(2-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-13 
_chem_comp.pdbx_modified_date                    2024-04-05 
_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                        274.272 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1HZ6 
_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        8RDS 
_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.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 
A1HZ6 C5  C1  C 0 1 N N N N N N 25.127 18.544 -9.005  -0.418 -1.068 -0.729 C5  A1HZ6 1  
A1HZ6 C7  C2  C 0 1 Y N N N N N 27.131 19.616 -10.340 2.135  -0.504 -0.210 C7  A1HZ6 2  
A1HZ6 C8  C3  C 0 1 Y N N N N N 26.329 19.836 -11.469 2.510  -1.848 -0.259 C8  A1HZ6 3  
A1HZ6 C10 C4  C 0 1 Y N N N N N 28.147 20.891 -12.602 4.778  -1.230 0.211  C10 A1HZ6 4  
A1HZ6 C13 C5  C 0 1 N N N N N N 30.626 19.807 -9.335  3.789  2.730  0.361  C13 A1HZ6 5  
A1HZ6 O1  O1  O 0 1 N N N N N N 21.632 15.480 -7.474  -5.544 0.215  0.559  O1  A1HZ6 6  
A1HZ6 N2  N1  N 0 1 N N N N N N 27.299 18.609 -8.158  0.262  1.087  -0.415 N2  A1HZ6 7  
A1HZ6 C3  C6  C 0 1 N N N N N N 24.190 17.951 -6.709  -2.739 -0.484 -1.512 C3  A1HZ6 8  
A1HZ6 O4  O2  O 0 1 N N N N N N 25.983 15.516 -8.680  -1.400 -0.658 1.796  O4  A1HZ6 9  
A1HZ6 C9  C7  C 0 1 Y N N N N N 26.836 20.469 -12.592 3.826  -2.202 -0.048 C9  A1HZ6 10 
A1HZ6 C11 C8  C 0 1 Y N N N N N 28.962 20.686 -11.509 4.420  0.104  0.257  C11 A1HZ6 11 
A1HZ6 C12 C9  C 0 1 Y N N N N N 28.467 20.048 -10.370 3.102  0.477  0.048  C12 A1HZ6 12 
A1HZ6 C14 C10 C 0 1 N N N N N N 25.040 16.141 -8.221  -2.171 -0.363 0.908  C14 A1HZ6 13 
A1HZ6 N1  N2  N 0 1 N N N N N N 23.794 15.570 -8.116  -3.476 -0.206 1.188  N1  A1HZ6 14 
A1HZ6 C4  C11 C 0 1 N N S N N N 25.192 17.600 -7.801  -1.653 -0.180 -0.486 C4  A1HZ6 15 
A1HZ6 C2  C12 C 0 1 N N N N N N 22.768 17.524 -7.048  -3.976 0.360  -1.182 C2  A1HZ6 16 
A1HZ6 C1  C13 C 0 1 N N N N N N 22.665 16.117 -7.546  -4.377 0.117  0.249  C1  A1HZ6 17 
A1HZ6 O3  O3  O 0 1 N N N N N N 26.537 17.837 -7.246  -1.129 1.142  -0.673 O3  A1HZ6 18 
A1HZ6 C6  C14 C 0 1 N N N N N N 26.571 18.936 -9.160  0.729  -0.118 -0.435 C6  A1HZ6 19 
A1HZ6 O2  O4  O 0 1 N N N N N N 29.202 19.818 -9.238  2.750  1.787  0.093  O2  A1HZ6 20 
A1HZ6 H1  H1  H 0 1 N N N N N N 24.494 19.419 -8.796  -0.408 -1.913 -0.041 H1  A1HZ6 21 
A1HZ6 H2  H2  H 0 1 N N N N N N 24.753 18.027 -9.901  -0.385 -1.412 -1.763 H2  A1HZ6 22 
A1HZ6 H3  H3  H 0 1 N N N N N N 25.300 19.507 -11.463 1.771  -2.609 -0.461 H3  A1HZ6 23 
A1HZ6 H4  H4  H 0 1 N N N N N N 28.541 21.388 -13.476 5.806  -1.516 0.375  H4  A1HZ6 24 
A1HZ6 H5  H5  H 0 1 N N N N N N 31.060 19.610 -8.344  4.235  2.513  1.332  H5  A1HZ6 25 
A1HZ6 H6  H6  H 0 1 N N N N N N 30.940 19.019 -10.036 4.553  2.659  -0.413 H6  A1HZ6 26 
A1HZ6 H7  H7  H 0 1 N N N N N N 30.976 20.784 -9.701  3.373  3.737  0.369  H7  A1HZ6 27 
A1HZ6 H9  H9  H 0 1 N N N N N N 24.495 17.449 -5.779  -2.380 -0.233 -2.510 H9  A1HZ6 28 
A1HZ6 H10 H10 H 0 1 N N N N N N 24.203 19.041 -6.559  -2.994 -1.543 -1.470 H10 A1HZ6 29 
A1HZ6 H11 H11 H 0 1 N N N N N N 26.207 20.631 -13.455 4.116  -3.242 -0.086 H11 A1HZ6 30 
A1HZ6 H12 H12 H 0 1 N N N N N N 29.989 21.021 -11.534 5.168  0.856  0.460  H12 A1HZ6 31 
A1HZ6 H13 H13 H 0 1 N N N N N N 23.695 14.651 -8.498  -3.776 -0.331 2.102  H13 A1HZ6 32 
A1HZ6 H14 H14 H 0 1 N N N N N N 22.380 18.197 -7.826  -3.743 1.416  -1.320 H14 A1HZ6 33 
A1HZ6 H15 H15 H 0 1 N N N N N N 22.152 17.617 -6.142  -4.795 0.078  -1.843 H15 A1HZ6 34 
# 
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 
A1HZ6 C10 C9  DOUB Y N 1  
A1HZ6 C10 C11 SING Y N 2  
A1HZ6 C9  C8  SING Y N 3  
A1HZ6 C11 C12 DOUB Y N 4  
A1HZ6 C8  C7  DOUB Y N 5  
A1HZ6 C12 C7  SING Y N 6  
A1HZ6 C12 O2  SING N N 7  
A1HZ6 C7  C6  SING N N 8  
A1HZ6 C13 O2  SING N N 9  
A1HZ6 C6  C5  SING N N 10 
A1HZ6 C6  N2  DOUB N N 11 
A1HZ6 C5  C4  SING N N 12 
A1HZ6 O4  C14 DOUB N N 13 
A1HZ6 C14 N1  SING N N 14 
A1HZ6 C14 C4  SING N N 15 
A1HZ6 N2  O3  SING N N 16 
A1HZ6 N1  C1  SING N N 17 
A1HZ6 C4  O3  SING N N 18 
A1HZ6 C4  C3  SING N N 19 
A1HZ6 C1  O1  DOUB N N 20 
A1HZ6 C1  C2  SING N N 21 
A1HZ6 C2  C3  SING N N 22 
A1HZ6 C5  H1  SING N N 23 
A1HZ6 C5  H2  SING N N 24 
A1HZ6 C8  H3  SING N N 25 
A1HZ6 C10 H4  SING N N 26 
A1HZ6 C13 H5  SING N N 27 
A1HZ6 C13 H6  SING N N 28 
A1HZ6 C13 H7  SING N N 29 
A1HZ6 C3  H9  SING N N 30 
A1HZ6 C3  H10 SING N N 31 
A1HZ6 C9  H11 SING N N 32 
A1HZ6 C11 H12 SING N N 33 
A1HZ6 N1  H13 SING N N 34 
A1HZ6 C2  H14 SING N N 35 
A1HZ6 C2  H15 SING N N 36 
# 
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 
A1HZ6 InChI            InChI                1.06  "InChI=1S/C14H14N2O4/c1-19-11-5-3-2-4-9(11)10-8-14(20-16-10)7-6-12(17)15-13(14)18/h2-5H,6-8H2,1H3,(H,15,17,18)/t14-/m0/s1" 
A1HZ6 InChIKey         InChI                1.06  VINFHGWFKCWIPO-AWEZNQCLSA-N                                                                                                
A1HZ6 SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1C2=NO[C@@]3(CCC(=O)NC3=O)C2"                                                                                    
A1HZ6 SMILES           CACTVS               3.385 "COc1ccccc1C2=NO[C]3(CCC(=O)NC3=O)C2"                                                                                      
A1HZ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccccc1C2=NO[C@]3(C2)CCC(=O)NC3=O"                                                                                     
A1HZ6 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccccc1C2=NOC3(C2)CCC(=O)NC3=O"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1HZ6 
_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        "(5~{S})-3-(2-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1HZ6 "Create component" 2023-12-13 PDBE 
A1HZ6 "Initial release"  2024-04-10 RCSB 
# 
