data_DZJ # _chem_comp.id DZJ _chem_comp.name "3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 Cl N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-17 _chem_comp.pdbx_modified_date 2020-02-14 _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 342.799 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZJ _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 6BN5 _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 DZJ C1 C1 C 0 1 Y N N 66.946 39.653 5.681 -4.333 -0.915 0.073 C1 DZJ 1 DZJ C2 C2 C 0 1 Y N N 66.445 40.215 6.885 -3.363 -1.706 -0.521 C2 DZJ 2 DZJ C3 C3 C 0 1 Y N N 65.117 40.733 6.948 -2.074 -1.248 -0.669 C3 DZJ 3 DZJ O1 O1 O 0 1 N N N 59.244 42.157 4.043 3.072 2.725 -0.339 O1 DZJ 4 DZJ O2 O2 O 0 1 N N N 62.438 42.037 7.641 0.600 -1.083 -1.308 O2 DZJ 5 DZJ C11 C4 C 0 1 N N N 59.706 42.851 6.929 3.101 0.116 -1.460 C11 DZJ 6 DZJ C12 C5 C 0 1 Y N N 59.001 41.874 7.862 3.783 -0.735 -0.419 C12 DZJ 7 DZJ C13 C6 C 0 1 Y N N 58.689 42.280 9.193 3.449 -2.070 -0.290 C13 DZJ 8 DZJ C14 C7 C 0 1 Y N N 58.025 41.386 10.074 4.074 -2.850 0.664 C14 DZJ 9 DZJ C15 C8 C 0 1 Y N N 57.675 40.084 9.627 5.035 -2.295 1.490 C15 DZJ 10 DZJ C16 C9 C 0 1 Y N N 57.979 39.667 8.300 5.369 -0.960 1.361 C16 DZJ 11 DZJ C17 C10 C 0 1 Y N N 58.643 40.561 7.415 4.747 -0.181 0.402 C17 DZJ 12 DZJ C4 C11 C 0 1 Y N N 64.282 40.714 5.783 -1.714 0.032 -0.219 C4 DZJ 13 DZJ C5 C12 C 0 1 Y N N 64.831 40.155 4.615 -2.701 0.811 0.375 C5 DZJ 14 DZJ C6 C13 C 0 1 Y N N 66.141 39.647 4.521 -3.999 0.348 0.523 C6 DZJ 15 DZJ N1 N1 N 0 1 N N N 62.910 41.174 5.570 -0.450 0.624 -0.302 N1 DZJ 16 DZJ C7 C14 C 0 1 N N N 62.446 40.950 4.238 -0.332 1.879 0.202 C7 DZJ 17 DZJ S1 S1 S 0 1 N N N 63.743 40.155 3.286 -1.928 2.336 0.821 S1 DZJ 18 DZJ C8 C15 C 0 1 N N N 62.072 41.794 6.484 0.662 0.045 -0.844 C8 DZJ 19 DZJ C9 C16 C 0 1 N N N 60.727 42.207 5.978 1.866 0.743 -0.865 C9 DZJ 20 DZJ C10 C17 C 0 1 N N N 60.409 41.923 4.680 1.915 2.022 -0.333 C10 DZJ 21 DZJ N2 N2 N 0 1 N N N 61.274 41.286 3.811 0.806 2.548 0.186 N2 DZJ 22 DZJ CL1 CL1 CL 0 0 N N N 68.566 39.059 5.549 -5.957 -1.505 0.246 CL1 DZJ 23 DZJ H1 H1 H 0 1 N N N 67.075 40.251 7.761 -3.621 -2.693 -0.873 H1 DZJ 24 DZJ H2 H2 H 0 1 N N N 64.740 41.140 7.875 -1.332 -1.879 -1.135 H2 DZJ 25 DZJ H3 H3 H 0 1 N N N 60.233 43.594 7.546 3.782 0.899 -1.792 H3 DZJ 26 DZJ H4 H4 H 0 1 N N N 58.941 43.356 6.320 2.820 -0.506 -2.310 H4 DZJ 27 DZJ H5 H5 H 0 1 N N N 58.958 43.270 9.532 2.698 -2.503 -0.935 H5 DZJ 28 DZJ H6 H6 H 0 1 N N N 57.787 41.695 11.081 3.813 -3.893 0.765 H6 DZJ 29 DZJ H7 H7 H 0 1 N N N 57.174 39.404 10.300 5.523 -2.904 2.236 H7 DZJ 30 DZJ H8 H8 H 0 1 N N N 57.707 38.676 7.967 6.119 -0.526 2.006 H8 DZJ 31 DZJ H9 H9 H 0 1 N N N 58.877 40.250 6.407 5.012 0.861 0.299 H9 DZJ 32 DZJ H10 H10 H 0 1 N N N 66.520 39.263 3.586 -4.747 0.973 0.988 H10 DZJ 33 DZJ H11 H11 H 0 1 N N N 59.298 41.829 3.153 3.000 3.605 0.056 H11 DZJ 34 # # 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 DZJ S1 C7 SING N N 1 DZJ S1 C5 SING N N 2 DZJ N2 C7 DOUB N N 3 DZJ N2 C10 SING N N 4 DZJ O1 C10 SING N N 5 DZJ C7 N1 SING N N 6 DZJ C6 C5 DOUB Y N 7 DZJ C6 C1 SING Y N 8 DZJ C5 C4 SING Y N 9 DZJ C10 C9 DOUB N N 10 DZJ CL1 C1 SING N N 11 DZJ N1 C4 SING N N 12 DZJ N1 C8 SING N N 13 DZJ C1 C2 DOUB Y N 14 DZJ C4 C3 DOUB Y N 15 DZJ C9 C8 SING N N 16 DZJ C9 C11 SING N N 17 DZJ C8 O2 DOUB N N 18 DZJ C2 C3 SING Y N 19 DZJ C11 C12 SING N N 20 DZJ C17 C12 DOUB Y N 21 DZJ C17 C16 SING Y N 22 DZJ C12 C13 SING Y N 23 DZJ C16 C15 DOUB Y N 24 DZJ C13 C14 DOUB Y N 25 DZJ C15 C14 SING Y N 26 DZJ C2 H1 SING N N 27 DZJ C3 H2 SING N N 28 DZJ C11 H3 SING N N 29 DZJ C11 H4 SING N N 30 DZJ C13 H5 SING N N 31 DZJ C14 H6 SING N N 32 DZJ C15 H7 SING N N 33 DZJ C16 H8 SING N N 34 DZJ C17 H9 SING N N 35 DZJ C6 H10 SING N N 36 DZJ O1 H11 SING N N 37 # # 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 DZJ SMILES ACDLabs 12.01 "c1(ccc2c(c1)SC=4N2C(=O)C(Cc3ccccc3)=C(O)N=4)Cl" DZJ InChI InChI 1.03 "InChI=1S/C17H11ClN2O2S/c18-11-6-7-13-14(9-11)23-17-19-15(21)12(16(22)20(13)17)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2" DZJ InChIKey InChI 1.03 LTTZBQUWRGBLKU-UHFFFAOYSA-N DZJ SMILES_CANONICAL CACTVS 3.385 "OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(Cl)ccc34" DZJ SMILES CACTVS 3.385 "OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(Cl)ccc34" DZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)Cl)O" DZJ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)Cl)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 DZJ "SYSTEMATIC NAME" ACDLabs 12.01 "3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one" DZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-chloranyl-2-oxidanyl-3-(phenylmethyl)pyrimido[2,1-b][1,3]benzothiazol-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 DZJ "Create component" 2017-11-17 RCSB DZJ "Modify formula" 2017-11-17 RCSB DZJ "Modify formula" 2017-11-20 RCSB DZJ "Initial release" 2017-12-13 RCSB DZJ "Other modification" 2020-02-14 RCSB ##