data_ZW2
# 
_chem_comp.id                                    ZW2 
_chem_comp.name                                  "6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-16 
_chem_comp.pdbx_modified_date                    2018-08-03 
_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                        274.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZW2 
_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        6AOC 
_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 
ZW2 C1  C1  C 0 1 N N N -16.067 41.889 27.706 2.367  -1.196 -0.246 C1  ZW2 1  
ZW2 C10 C2  C 0 1 Y N N -22.042 37.784 24.167 -4.458 -1.659 0.827  C10 ZW2 2  
ZW2 C11 C3  C 0 1 Y N N -22.309 38.244 22.888 -5.034 -0.636 1.557  C11 ZW2 3  
ZW2 C12 C4  C 0 1 Y N N -21.280 38.719 22.095 -4.742 0.680  1.252  C12 ZW2 4  
ZW2 C13 C5  C 0 1 Y N N -19.984 38.735 22.582 -3.873 0.974  0.218  C13 ZW2 5  
ZW2 C2  C6  C 0 1 Y N N -17.030 41.170 26.784 1.186  -0.344 -0.484 C2  ZW2 6  
ZW2 C3  C7  C 0 1 Y N N -18.310 41.732 26.519 1.278  0.994  -0.147 C3  ZW2 7  
ZW2 C4  C8  C 0 1 N N N -17.779 43.716 28.028 3.511  0.660  0.600  C4  ZW2 8  
ZW2 C5  C9  C 0 1 Y N N -16.880 39.839 26.018 -0.113 -0.682 -1.037 C5  ZW2 9  
ZW2 C6  C10 C 0 1 Y N N -18.079 39.563 25.263 -0.942 0.344  -1.108 C6  ZW2 10 
ZW2 C7  C11 C 0 1 N N N -18.279 38.312 24.387 -2.350 0.270  -1.640 C7  ZW2 11 
ZW2 C8  C12 C 0 1 Y N N -19.713 38.278 23.860 -3.297 -0.049 -0.512 C8  ZW2 12 
ZW2 C9  C13 C 0 1 Y N N -20.744 37.801 24.655 -3.590 -1.365 -0.208 C9  ZW2 13 
ZW2 N1  N1  N 0 1 N N N -16.468 43.131 28.294 3.473  -0.646 0.290  N1  ZW2 14 
ZW2 N2  N2  N 0 1 N N N -18.707 43.012 27.129 2.464  1.471  0.395  N2  ZW2 15 
ZW2 O1  O1  O 0 1 N N N -15.570 43.775 29.149 4.610  -1.455 0.529  O1  ZW2 16 
ZW2 O2  O2  O 0 1 N N N -14.987 41.459 27.958 2.339  -2.381 -0.524 O2  ZW2 17 
ZW2 O3  O3  O 0 1 N N N -18.099 44.757 28.529 4.528  1.121  1.083  O3  ZW2 18 
ZW2 S   S1  S 0 1 Y N N -19.158 40.772 25.504 -0.184 1.803  -0.499 S   ZW2 19 
ZW2 H1  H1  H 0 1 N N N -22.846 37.412 24.785 -4.683 -2.687 1.068  H1  ZW2 20 
ZW2 H2  H2  H 0 1 N N N -23.321 38.232 22.510 -5.713 -0.865 2.365  H2  ZW2 21 
ZW2 H3  H3  H 0 1 N N N -21.487 39.077 21.097 -5.192 1.480  1.822  H3  ZW2 22 
ZW2 H4  H4  H 0 1 N N N -19.181 39.106 21.962 -3.645 2.002  -0.021 H4  ZW2 23 
ZW2 H5  H5  H 0 1 N N N -16.005 39.206 26.043 -0.377 -1.679 -1.359 H5  ZW2 24 
ZW2 H6  H6  H 0 1 N N N -18.088 37.410 24.988 -2.621 1.229  -2.082 H6  ZW2 25 
ZW2 H7  H7  H 0 1 N N N -17.578 38.343 23.540 -2.411 -0.510 -2.398 H7  ZW2 26 
ZW2 H8  H8  H 0 1 N N N -20.537 37.443 25.653 -3.136 -2.165 -0.775 H8  ZW2 27 
ZW2 H9  H9  H 0 1 N N N -19.606 43.402 26.932 2.534  2.409  0.633  H9  ZW2 28 
ZW2 H10 H10 H 0 1 N N N -14.773 43.263 29.216 5.358  -0.978 0.914  H10 ZW2 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 
ZW2 C12 C13 DOUB Y N 1  
ZW2 C12 C11 SING Y N 2  
ZW2 C13 C8  SING Y N 3  
ZW2 C11 C10 DOUB Y N 4  
ZW2 C8  C7  SING N N 5  
ZW2 C8  C9  DOUB Y N 6  
ZW2 C10 C9  SING Y N 7  
ZW2 C7  C6  SING N N 8  
ZW2 C6  S   SING Y N 9  
ZW2 C6  C5  DOUB Y N 10 
ZW2 S   C3  SING Y N 11 
ZW2 C5  C2  SING Y N 12 
ZW2 C3  C2  DOUB Y N 13 
ZW2 C3  N2  SING N N 14 
ZW2 C2  C1  SING N N 15 
ZW2 N2  C4  SING N N 16 
ZW2 C1  O2  DOUB N N 17 
ZW2 C1  N1  SING N N 18 
ZW2 C4  N1  SING N N 19 
ZW2 C4  O3  DOUB N N 20 
ZW2 N1  O1  SING N N 21 
ZW2 C10 H1  SING N N 22 
ZW2 C11 H2  SING N N 23 
ZW2 C12 H3  SING N N 24 
ZW2 C13 H4  SING N N 25 
ZW2 C5  H5  SING N N 26 
ZW2 C7  H6  SING N N 27 
ZW2 C7  H7  SING N N 28 
ZW2 C9  H8  SING N N 29 
ZW2 N2  H9  SING N N 30 
ZW2 O1  H10 SING N N 31 
# 
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 
ZW2 SMILES           ACDLabs              12.01 "C1(=O)N(C(=O)Nc2c1cc(s2)Cc3ccccc3)O"                                                                    
ZW2 InChI            InChI                1.03  "InChI=1S/C13H10N2O3S/c16-12-10-7-9(6-8-4-2-1-3-5-8)19-11(10)14-13(17)15(12)18/h1-5,7,18H,6H2,(H,14,17)" 
ZW2 InChIKey         InChI                1.03  BATRIMGMBZXTOT-UHFFFAOYSA-N                                                                              
ZW2 SMILES_CANONICAL CACTVS               3.385 "ON1C(=O)Nc2sc(Cc3ccccc3)cc2C1=O"                                                                        
ZW2 SMILES           CACTVS               3.385 "ON1C(=O)Nc2sc(Cc3ccccc3)cc2C1=O"                                                                        
ZW2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cc2cc3c(s2)NC(=O)N(C3=O)O"                                                                    
ZW2 SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cc2cc3c(s2)NC(=O)N(C3=O)O"                                                                    
# 
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 
ZW2 "SYSTEMATIC NAME" ACDLabs              12.01 "6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione"          
ZW2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-oxidanyl-6-(phenylmethyl)-1~{H}-thieno[2,3-d]pyrimidine-2,4-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 
ZW2 "Create component" 2017-08-16 RCSB 
ZW2 "Initial release"  2018-08-08 RCSB 
# 
