data_WHI
# 
_chem_comp.id                                    WHI 
_chem_comp.name                                  "6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 Cl N2 O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-12 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        298.812 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WHI 
_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        7FZP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
WHI C01  C1  C  0 1 Y N N 5.544 7.963 21.905 3.277  0.733  1.106  C01  WHI 1  
WHI C02  C2  C  0 1 Y N N 5.140 7.495 20.691 2.735  -0.510 0.836  C02  WHI 2  
WHI C04  C3  C  0 1 Y N N 3.666 5.953 21.798 4.578  -1.000 -0.612 C04  WHI 3  
WHI C05  C4  C  0 1 Y N N 4.008 6.480 22.997 5.120  0.244  -0.343 C05  WHI 4  
WHI C06  C5  C  0 1 Y N N 4.965 7.468 23.039 4.469  1.110  0.517  C06  WHI 5  
WHI C10  C6  C  0 1 N N N 8.064 8.247 17.910 -1.399 -0.994 1.343  C10  WHI 6  
WHI C11  C7  C  0 1 N N N 7.388 7.631 16.762 -2.651 -0.649 0.579  C11  WHI 7  
WHI C13  C8  C  0 1 N N N 5.964 8.205 14.758 -4.505 -1.263 -0.791 C13  WHI 8  
WHI C15  C9  C  0 1 N N N 6.496 5.915 15.489 -4.224 0.959  -0.127 C15  WHI 9  
WHI C03  C10 C  0 1 Y N N 4.200 6.490 20.669 3.386  -1.376 -0.023 C03  WHI 10 
WHI CL07 CL1 CL 0 0 N N N 3.270 5.943 24.432 6.618  0.717  -1.082 CL07 WHI 11 
WHI C08  C11 C  0 1 N N N 5.829 7.958 19.463 1.436  -0.921 1.479  C08  WHI 12 
WHI S09  S1  S  0 1 N N N 7.542 7.533 19.449 0.052  -0.423 0.417  S09  WHI 13 
WHI C12  C12 C  0 1 N N N 6.769 8.560 15.937 -3.331 -1.612 -0.080 C12  WHI 14 
WHI N14  N1  N  0 1 N N N 5.904 6.812 14.669 -4.918 0.020  -0.796 N14  WHI 15 
WHI N16  N2  N  0 1 N N N 7.256 6.245 16.562 -3.107 0.640  0.552  N16  WHI 16 
WHI O17  O1  O  0 1 N N N 5.447 9.058 13.894 -5.132 -2.114 -1.396 O17  WHI 17 
WHI S18  S2  S  0 1 N N N 6.303 4.568 15.141 -4.769 2.582  -0.140 S18  WHI 18 
WHI H19  H1  H  0 1 N N N 6.314 8.717 21.970 2.766  1.411  1.773  H19  WHI 19 
WHI H21  H2  H  0 1 N N N 2.981 5.120 21.739 5.086  -1.677 -1.283 H21  WHI 20 
WHI H22  H3  H  0 1 N N N 5.267 7.864 23.997 4.892  2.082  0.728  H22  WHI 21 
WHI H26  H4  H  0 1 N N N 7.835 9.323 17.922 -1.423 -0.506 2.318  H26  WHI 22 
WHI H25  H5  H  0 1 N N N 9.149 8.104 17.802 -1.342 -2.074 1.479  H25  WHI 23 
WHI H20  H6  H  0 1 N N N 3.872 6.111 19.712 2.962  -2.347 -0.233 H20  WHI 24 
WHI H24  H7  H  0 1 N N N 5.344 7.496 18.591 1.422  -2.003 1.611  H24  WHI 25 
WHI H23  H8  H  0 1 N N N 5.736 9.052 19.398 1.341  -0.435 2.450  H23  WHI 26 
WHI H27  H9  H  0 1 N N N 6.885 9.607 16.175 -2.985 -2.635 -0.064 H27  WHI 27 
WHI H28  H10 H  0 1 N N N 5.364 6.437 13.916 -5.719 0.268  -1.284 H28  WHI 28 
WHI H29  H11 H  0 1 N N N 7.684 5.565 17.157 -2.621 1.332  1.028  H29  WHI 29 
# 
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 
WHI C01 C02  DOUB Y N 1  
WHI C02 C03  SING Y N 2  
WHI C03 C04  DOUB Y N 3  
WHI C04 C05  SING Y N 4  
WHI C01 C06  SING Y N 5  
WHI C05 C06  DOUB Y N 6  
WHI C05 CL07 SING N N 7  
WHI C02 C08  SING N N 8  
WHI C08 S09  SING N N 9  
WHI S09 C10  SING N N 10 
WHI C10 C11  SING N N 11 
WHI C11 C12  DOUB N N 12 
WHI C12 C13  SING N N 13 
WHI C13 N14  SING N N 14 
WHI N14 C15  SING N N 15 
WHI C11 N16  SING N N 16 
WHI C15 N16  SING N N 17 
WHI C13 O17  DOUB N N 18 
WHI C15 S18  DOUB N N 19 
WHI C01 H19  SING N N 20 
WHI C04 H21  SING N N 21 
WHI C06 H22  SING N N 22 
WHI C10 H26  SING N N 23 
WHI C10 H25  SING N N 24 
WHI C03 H20  SING N N 25 
WHI C08 H24  SING N N 26 
WHI C08 H23  SING N N 27 
WHI C12 H27  SING N N 28 
WHI N14 H28  SING N N 29 
WHI N16 H29  SING N N 30 
# 
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 
WHI SMILES           ACDLabs              12.01 "S=C1NC(CSCc2ccc(Cl)cc2)=CC(=O)N1"                                                                       
WHI InChI            InChI                1.06  "InChI=1S/C12H11ClN2OS2/c13-9-3-1-8(2-4-9)6-18-7-10-5-11(16)15-12(17)14-10/h1-5H,6-7H2,(H2,14,15,16,17)" 
WHI InChIKey         InChI                1.06  CGTVYNNKSPPIRD-UHFFFAOYSA-N                                                                              
WHI SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(CSCC2=CC(=O)NC(=S)N2)cc1"                                                                       
WHI SMILES           CACTVS               3.385 "Clc1ccc(CSCC2=CC(=O)NC(=S)N2)cc1"                                                                       
WHI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CSCC2=CC(=O)NC(=S)N2)Cl"                                                                       
WHI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CSCC2=CC(=O)NC(=S)N2)Cl"                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
WHI "SYSTEMATIC NAME" ACDLabs              12.01 "6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one" 
WHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[(4-chlorophenyl)methylsulfanylmethyl]-2-sulfanylidene-1~{H}-pyrimidin-4-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 
WHI "Create component" 2023-05-12 RCSB 
WHI "Initial release"  2023-06-14 RCSB 
# 
