data_A1HZ7
# 
_chem_comp.id                                    A1HZ7 
_chem_comp.name                                  "(5~{S})-3-(2-chlorophenyl)-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                               "C13 H11 Cl N2 O3" 
_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                        278.691 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1HZ7 
_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        8RDP 
_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 
A1HZ7 C12 C1  C  0 1 Y N N N N N 21.784 18.259 30.331 -3.119 -0.501 0.107  C12 A1HZ7 1  
A1HZ7 O1  O1  O  0 1 N N N N N N 22.714 11.138 25.419 5.519  -0.087 0.541  O1  A1HZ7 2  
A1HZ7 C13 C2  C  0 1 N N N N N N 22.475 14.542 26.244 2.141  0.470  0.884  C13 A1HZ7 3  
A1HZ7 O2  O2  O  0 1 N N N N N N 24.023 16.038 27.298 1.116  -1.129 -0.612 O2  A1HZ7 4  
A1HZ7 O3  O3  O  0 1 N N N N N N 21.867 15.491 25.790 1.373  0.798  1.763  O3  A1HZ7 5  
A1HZ7 C7  C3  C  0 1 Y N N N N N 21.849 16.864 30.097 -2.175 0.479  -0.209 C7  A1HZ7 6  
A1HZ7 C8  C4  C  0 1 Y N N N N N 21.034 16.047 30.881 -2.575 1.812  -0.321 C8  A1HZ7 7  
A1HZ7 C9  C5  C  0 1 Y N N N N N 20.226 16.569 31.878 -3.896 2.153  -0.119 C9  A1HZ7 8  
A1HZ7 C10 C6  C  0 1 Y N N N N N 20.191 17.933 32.097 -4.826 1.177  0.194  C10 A1HZ7 9  
A1HZ7 C11 C7  C  0 1 Y N N N N N 20.968 18.784 31.325 -4.438 -0.146 0.307  C11 A1HZ7 10 
A1HZ7 N1  N1  N  0 1 N N N N N N 22.309 13.287 25.713 3.450  0.342  1.162  N1  A1HZ7 11 
A1HZ7 C1  C8  C  0 1 N N N N N N 23.015 12.156 25.998 4.349  -0.018 0.234  C1  A1HZ7 12 
A1HZ7 N2  N2  N  0 1 N N N N N N 23.479 16.902 28.290 -0.275 -1.086 -0.348 N2  A1HZ7 13 
A1HZ7 C2  C9  C  0 1 N N N N N N 24.155 12.274 26.968 3.942  -0.337 -1.180 C2  A1HZ7 14 
A1HZ7 C3  C10 C  0 1 N N N N N N 24.565 13.716 27.306 2.692  0.475  -1.542 C3  A1HZ7 15 
A1HZ7 C4  C11 C  0 1 N N S N N N 23.424 14.712 27.410 1.617  0.209  -0.495 C4  A1HZ7 16 
A1HZ7 C5  C12 C  0 1 N N N N N N 22.662 14.781 28.745 0.365  1.062  -0.771 C5  A1HZ7 17 
A1HZ7 C6  C13 C  0 1 N N N N N N 22.690 16.246 29.052 -0.763 0.108  -0.424 C6  A1HZ7 18 
A1HZ7 CL1 CL1 CL 0 0 N N N N N N 22.717 19.397 29.400 -2.635 -2.163 0.242  CL1 A1HZ7 19 
A1HZ7 H1  H1  H  0 1 N N N N N N 21.033 14.981 30.706 -1.850 2.576  -0.565 H1  A1HZ7 20 
A1HZ7 H2  H2  H  0 1 N N N N N N 19.623 15.909 32.484 -4.205 3.184  -0.205 H2  A1HZ7 21 
A1HZ7 H3  H3  H  0 1 N N N N N N 19.557 18.338 32.872 -5.859 1.450  0.351  H3  A1HZ7 22 
A1HZ7 H4  H4  H  0 1 N N N N N N 20.939 19.850 31.496 -5.169 -0.902 0.552  H4  A1HZ7 23 
A1HZ7 H5  H5  H  0 1 N N N N N N 21.581 13.191 25.034 3.756  0.516  2.067  H5  A1HZ7 24 
A1HZ7 H7  H7  H  0 1 N N N N N N 23.863 11.773 27.903 4.754  -0.078 -1.859 H7  A1HZ7 25 
A1HZ7 H8  H8  H  0 1 N N N N N N 25.027 11.762 26.535 3.722  -1.401 -1.264 H8  A1HZ7 26 
A1HZ7 H9  H9  H  0 1 N N N N N N 25.091 13.701 28.272 2.937  1.537  -1.554 H9  A1HZ7 27 
A1HZ7 H10 H10 H  0 1 N N N N N N 25.250 14.067 26.520 2.330  0.170  -2.524 H10 A1HZ7 28 
A1HZ7 H11 H11 H  0 1 N N N N N N 21.630 14.417 28.634 0.344  1.939  -0.125 H11 A1HZ7 29 
A1HZ7 H12 H12 H  0 1 N N N N N N 23.174 14.200 29.526 0.318  1.352  -1.821 H12 A1HZ7 30 
# 
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 
A1HZ7 O1  C1  DOUB N N 1  
A1HZ7 N1  C1  SING N N 2  
A1HZ7 N1  C13 SING N N 3  
A1HZ7 O3  C13 DOUB N N 4  
A1HZ7 C1  C2  SING N N 5  
A1HZ7 C13 C4  SING N N 6  
A1HZ7 C2  C3  SING N N 7  
A1HZ7 O2  C4  SING N N 8  
A1HZ7 O2  N2  SING N N 9  
A1HZ7 C3  C4  SING N N 10 
A1HZ7 C4  C5  SING N N 11 
A1HZ7 N2  C6  DOUB N N 12 
A1HZ7 C5  C6  SING N N 13 
A1HZ7 C6  C7  SING N N 14 
A1HZ7 CL1 C12 SING N N 15 
A1HZ7 C7  C12 DOUB Y N 16 
A1HZ7 C7  C8  SING Y N 17 
A1HZ7 C12 C11 SING Y N 18 
A1HZ7 C8  C9  DOUB Y N 19 
A1HZ7 C11 C10 DOUB Y N 20 
A1HZ7 C9  C10 SING Y N 21 
A1HZ7 C8  H1  SING N N 22 
A1HZ7 C9  H2  SING N N 23 
A1HZ7 C10 H3  SING N N 24 
A1HZ7 C11 H4  SING N N 25 
A1HZ7 N1  H5  SING N N 26 
A1HZ7 C2  H7  SING N N 27 
A1HZ7 C2  H8  SING N N 28 
A1HZ7 C3  H9  SING N N 29 
A1HZ7 C3  H10 SING N N 30 
A1HZ7 C5  H11 SING N N 31 
A1HZ7 C5  H12 SING N N 32 
# 
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 
A1HZ7 InChI            InChI                1.06  "InChI=1S/C13H11ClN2O3/c14-9-4-2-1-3-8(9)10-7-13(19-16-10)6-5-11(17)15-12(13)18/h1-4H,5-7H2,(H,15,17,18)/t13-/m0/s1" 
A1HZ7 InChIKey         InChI                1.06  BUCCPXBJMQOJMQ-ZDUSSCGKSA-N                                                                                          
A1HZ7 SMILES_CANONICAL CACTVS               3.385 "Clc1ccccc1C2=NO[C@@]3(CCC(=O)NC3=O)C2"                                                                              
A1HZ7 SMILES           CACTVS               3.385 "Clc1ccccc1C2=NO[C]3(CCC(=O)NC3=O)C2"                                                                                
A1HZ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C2=NO[C@]3(C2)CCC(=O)NC3=O)Cl"                                                                           
A1HZ7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C2=NOC3(C2)CCC(=O)NC3=O)Cl"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1HZ7 
_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-chlorophenyl)-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 
A1HZ7 "Create component" 2023-12-13 PDBE 
A1HZ7 "Initial release"  2024-04-10 RCSB 
# 
