data_YQO
# 
_chem_comp.id                                    YQO 
_chem_comp.name                                  "(5S)-3-(2,4-dichlorophenyl)-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 H10 Cl2 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-11 
_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                        313.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YQO 
_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        8RDQ 
_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 
YQO C12 C1  C  0 1 Y N N N N N 21.884 18.146 30.432 -2.331 -0.896 0.051  C12 YQO 1  
YQO O1  O1  O  0 1 N N N N N N 22.804 11.120 25.483 6.219  0.343  0.625  O1  YQO 2  
YQO C13 C2  C  0 1 N N N N N N 22.624 14.555 26.277 2.796  0.601  0.870  C13 YQO 3  
YQO O2  O2  O  0 1 N N N N N N 24.216 15.989 27.549 1.959  -1.166 -0.552 O2  YQO 4  
YQO O3  O3  O  0 1 N N N N N N 22.013 15.507 25.852 1.980  0.903  1.714  O3  YQO 5  
YQO C7  C3  C  0 1 Y N N N N N 21.793 16.779 30.093 -1.475 0.149  -0.304 C7  YQO 6  
YQO C8  C4  C  0 1 Y N N N N N 20.839 16.002 30.747 -1.991 1.432  -0.499 C8  YQO 7  
YQO C9  C5  C  0 1 Y N N N N N 19.996 16.550 31.695 -3.342 1.659  -0.342 C9  YQO 8  
YQO C10 C6  C  0 1 Y N N N N N 20.100 17.891 31.995 -4.187 0.619  0.010  C10 YQO 9  
YQO C11 C7  C  0 1 Y N N N N N 21.035 18.706 31.375 -3.682 -0.655 0.205  C11 YQO 10 
YQO N1  N1  N  0 1 N N N N N N 22.486 13.328 25.689 4.104  0.611  1.181  N1  YQO 11 
YQO C1  C8  C  0 1 N N N N N N 23.100 12.153 26.042 5.055  0.287  0.292  C1  YQO 12 
YQO N2  N2  N  0 1 N N N N N N 23.590 16.822 28.505 0.564  -1.238 -0.318 N2  YQO 13 
YQO C2  C9  C  0 1 N N N N N N 24.099 12.209 27.159 4.713  -0.146 -1.109 C2  YQO 14 
YQO C3  C10 C  0 1 N N N N N N 24.608 13.612 27.481 3.404  0.524  -1.541 C3  YQO 15 
YQO C4  C11 C  0 1 N N S N N N 23.525 14.685 27.498 2.332  0.217  -0.501 C4  YQO 16 
YQO C5  C12 C  0 1 N N N N N N 22.667 14.696 28.762 1.015  0.934  -0.850 C5  YQO 17 
YQO C6  C13 C  0 1 N N N N N N 22.685 16.157 29.108 -0.030 -0.101 -0.470 C6  YQO 18 
YQO CL2 CL1 CL 0 0 N N N N N N 23.037 19.200 29.677 -1.700 -2.496 0.289  CL2 YQO 19 
YQO CL1 CL2 CL 0 0 N N N N N N 19.030 18.576 33.180 -5.886 0.915  0.207  CL1 YQO 20 
YQO H1  H1  H  0 1 N N N N N N 20.757 14.952 30.509 -1.334 2.244  -0.773 H1  YQO 21 
YQO H2  H2  H  0 1 N N N N N N 19.264 15.934 32.195 -3.742 2.651  -0.493 H2  YQO 22 
YQO H3  H3  H  0 1 N N N N N N 21.101 19.755 31.621 -4.346 -1.462 0.479  H3  YQO 23 
YQO H4  H4  H  0 1 N N N N N N 21.863 13.282 24.908 4.370  0.863  2.079  H4  YQO 24 
YQO H6  H6  H  0 1 N N N N N N 23.627 11.798 28.064 5.514  0.150  -1.786 H6  YQO 25 
YQO H7  H7  H  0 1 N N N N N N 24.962 11.586 26.881 4.594  -1.229 -1.137 H7  YQO 26 
YQO H8  H8  H  0 1 N N N N N N 25.083 13.587 28.473 3.549  1.602  -1.608 H8  YQO 27 
YQO H9  H9  H  0 1 N N N N N N 25.356 13.889 26.723 3.095  0.133  -2.511 H9  YQO 28 
YQO H10 H10 H  0 1 N N N N N N 21.646 14.341 28.560 0.897  1.839  -0.255 H10 YQO 29 
YQO H11 H11 H  0 1 N N N N N N 23.116 14.086 29.560 0.966  1.160  -1.915 H11 YQO 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 
YQO O1  C1  DOUB N N 1  
YQO N1  C1  SING N N 2  
YQO N1  C13 SING N N 3  
YQO O3  C13 DOUB N N 4  
YQO C1  C2  SING N N 5  
YQO C13 C4  SING N N 6  
YQO C2  C3  SING N N 7  
YQO C3  C4  SING N N 8  
YQO C4  O2  SING N N 9  
YQO C4  C5  SING N N 10 
YQO O2  N2  SING N N 11 
YQO N2  C6  DOUB N N 12 
YQO C5  C6  SING N N 13 
YQO C6  C7  SING N N 14 
YQO CL2 C12 SING N N 15 
YQO C7  C12 DOUB Y N 16 
YQO C7  C8  SING Y N 17 
YQO C12 C11 SING Y N 18 
YQO C8  C9  DOUB Y N 19 
YQO C11 C10 DOUB Y N 20 
YQO C9  C10 SING Y N 21 
YQO C10 CL1 SING N N 22 
YQO C8  H1  SING N N 23 
YQO C9  H2  SING N N 24 
YQO C11 H3  SING N N 25 
YQO N1  H4  SING N N 26 
YQO C2  H6  SING N N 27 
YQO C2  H7  SING N N 28 
YQO C3  H8  SING N N 29 
YQO C3  H9  SING N N 30 
YQO C5  H10 SING N N 31 
YQO C5  H11 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 
YQO InChI            InChI                1.06  "InChI=1S/C13H10Cl2N2O3/c14-7-1-2-8(9(15)5-7)10-6-13(20-17-10)4-3-11(18)16-12(13)19/h1-2,5H,3-4,6H2,(H,16,18,19)/t13-/m0/s1" 
YQO InChIKey         InChI                1.06  KFAVXUHSPFYSLI-ZDUSSCGKSA-N                                                                                                  
YQO SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(c(Cl)c1)C2=NO[C@@]3(CCC(=O)NC3=O)C2"                                                                                
YQO SMILES           CACTVS               3.385 "Clc1ccc(c(Cl)c1)C2=NO[C]3(CCC(=O)NC3=O)C2"                                                                                  
YQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)Cl)C2=NO[C@]3(C2)CCC(=O)NC3=O"                                                                                 
YQO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)Cl)C2=NOC3(C2)CCC(=O)NC3=O"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           YQO 
_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-(2,4-dichlorophenyl)-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 
YQO "Create component"     2023-12-11 PDBE 
YQO "Modify aromatic_flag" 2024-01-16 PDBE 
YQO "Initial release"      2024-04-10 RCSB 
# 
