data_KOX
# 
_chem_comp.id                                    KOX 
_chem_comp.name                                  "4-[(2-chlorophenyl)methylsulfanyl]-5~{H}-pyrimidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 Cl N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-01 
_chem_comp.pdbx_modified_date                    2023-09-15 
_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                        252.720 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KOX 
_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        8A0S 
_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 
KOX C10  C1  C  0 1 Y N N -13.190 -10.388 10.448 4.711  -0.761 -0.160 C10  KOX 1  
KOX C15  C2  C  0 1 N N N -15.471 -18.524 10.740 -4.487 -0.302 1.053  C15  KOX 2  
KOX O01  O1  O  0 1 N N N -12.927 -17.946 12.984 -3.778 0.610  -2.130 O01  KOX 3  
KOX C02  C3  C  0 1 N N N -13.815 -17.682 12.186 -3.560 0.240  -0.990 C02  KOX 4  
KOX N03  N1  N  0 1 N N N -14.157 -16.433 11.915 -2.289 0.016  -0.645 N03  KOX 5  
KOX C04  C4  C  0 1 N N N -15.162 -16.277 11.065 -1.960 -0.397 0.561  C04  KOX 6  
KOX S05  S1  S  0 1 N N N -15.676 -14.651 10.639 -0.328 -0.680 0.993  S05  KOX 7  
KOX C06  C5  C  0 1 N N N -15.209 -13.692 12.088 0.488  -0.256 -0.566 C06  KOX 8  
KOX C07  C6  C  0 1 Y N N -14.476 -12.511 11.525 1.977  -0.435 -0.419 C07  KOX 9  
KOX C08  C7  C  0 1 Y N N -15.088 -11.279 11.587 2.559  -1.654 -0.714 C08  KOX 10 
KOX C09  C8  C  0 1 Y N N -14.427 -10.194 11.031 3.924  -1.819 -0.579 C09  KOX 11 
KOX C11  C9  C  0 1 Y N N -12.578 -11.640 10.387 4.131  0.459  0.130  C11  KOX 12 
KOX C12  C10 C  0 1 Y N N -13.240 -12.704 10.931 2.763  0.623  0.000  C12  KOX 13 
KOX CL13 CL1 CL 0 0 N N N -12.484 -14.304 10.873 2.033  2.156  0.363  CL13 KOX 14 
KOX C14  C11 C  0 1 N N N -15.839 -17.275 10.462 -3.087 -0.593 1.559  C14  KOX 15 
KOX N16  N2  N  0 1 N N N -14.477 -18.671 11.595 -4.612 0.087  -0.177 N16  KOX 16 
KOX H1   H1  H  0 1 N N N -12.677 -9.538  10.023 5.778  -0.891 -0.055 H1   KOX 17 
KOX H2   H2  H  0 1 N N N -15.961 -19.374 10.288 -5.349 -0.419 1.693  H2   KOX 18 
KOX H3   H3  H  0 1 N N N -16.100 -13.369 12.646 0.119  -0.908 -1.358 H3   KOX 19 
KOX H4   H4  H  0 1 N N N -14.555 -14.278 12.750 0.270  0.782  -0.820 H4   KOX 20 
KOX H5   H5  H  0 1 N N N -16.054 -11.161 12.055 1.946  -2.478 -1.049 H5   KOX 21 
KOX H6   H6  H  0 1 N N N -14.873 -9.211  11.054 4.378  -2.773 -0.802 H6   KOX 22 
KOX H7   H7  H  0 1 N N N -11.610 -11.764 9.924  4.745  1.285  0.458  H7   KOX 23 
KOX H8   H8  H  0 1 N N N -15.734 -17.135 9.376  -2.895 0.050  2.417  H8   KOX 24 
KOX H9   H9  H  0 1 N N N -16.897 -17.173 10.745 -3.059 -1.627 1.903  H9   KOX 25 
# 
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 
KOX C11  C10 DOUB Y N 1  
KOX C11  C12 SING Y N 2  
KOX C10  C09 SING Y N 3  
KOX C14  C15 SING N N 4  
KOX C14  C04 SING N N 5  
KOX S05  C04 SING N N 6  
KOX S05  C06 SING N N 7  
KOX C15  N16 DOUB N N 8  
KOX CL13 C12 SING N N 9  
KOX C12  C07 DOUB Y N 10 
KOX C09  C08 DOUB Y N 11 
KOX C04  N03 DOUB N N 12 
KOX C07  C08 SING Y N 13 
KOX C07  C06 SING N N 14 
KOX N16  C02 SING N N 15 
KOX N03  C02 SING N N 16 
KOX C02  O01 DOUB N N 17 
KOX C10  H1  SING N N 18 
KOX C15  H2  SING N N 19 
KOX C06  H3  SING N N 20 
KOX C06  H4  SING N N 21 
KOX C08  H5  SING N N 22 
KOX C09  H6  SING N N 23 
KOX C11  H7  SING N N 24 
KOX C14  H8  SING N N 25 
KOX C14  H9  SING N N 26 
# 
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 
KOX InChI            InChI                1.06  "InChI=1S/C11H9ClN2OS/c12-9-4-2-1-3-8(9)7-16-10-5-6-13-11(15)14-10/h1-4,6H,5,7H2" 
KOX InChIKey         InChI                1.06  QZJFKUCKQQRGHU-UHFFFAOYSA-N                                                       
KOX SMILES_CANONICAL CACTVS               3.385 "Clc1ccccc1CSC2=NC(=O)N=CC2"                                                      
KOX SMILES           CACTVS               3.385 "Clc1ccccc1CSC2=NC(=O)N=CC2"                                                      
KOX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CSC2=NC(=O)N=CC2)Cl"                                                  
KOX SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CSC2=NC(=O)N=CC2)Cl"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           KOX 
_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        "4-[(2-chlorophenyl)methylsulfanyl]-5~{H}-pyrimidin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KOX "Create component"  2022-06-01 PDBE 
KOX "Modify descriptor" 2022-08-22 RCSB 
KOX "Initial release"   2023-09-20 RCSB 
# 
