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 #