data_ZZ6 # _chem_comp.id ZZ6 _chem_comp.name "2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C15 H12 Cl2 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 367.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZZ6 _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 2WI6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 ZZ6 CL2 CL2 CL 0 0 N N N 32.879 13.365 24.591 3.149 -1.549 -1.532 CL2 ZZ6 1 ZZ6 C21 C21 C 0 1 Y N N 33.913 11.944 24.223 2.929 -0.155 -0.522 C21 ZZ6 2 ZZ6 C20 C20 C 0 1 Y N N 35.210 12.118 23.759 3.854 0.870 -0.545 C20 ZZ6 3 ZZ6 C19 C19 C 0 1 Y N N 36.003 11.009 23.477 3.679 1.982 0.260 C19 ZZ6 4 ZZ6 CL1 CL1 CL 0 0 N N N 37.678 11.248 22.879 4.847 3.267 0.226 CL1 ZZ6 5 ZZ6 C18 C18 C 0 1 Y N N 35.513 9.717 23.653 2.576 2.075 1.093 C18 ZZ6 6 ZZ6 C17 C17 C 0 1 Y N N 34.220 9.491 24.115 1.645 1.058 1.126 C17 ZZ6 7 ZZ6 C11 C11 C 0 1 Y N N 33.393 10.567 24.409 1.813 -0.064 0.313 C11 ZZ6 8 ZZ6 C2 C2 C 0 1 Y N N 32.009 10.342 24.904 0.814 -1.156 0.339 C2 ZZ6 9 ZZ6 N1 N1 N 0 1 Y N N 30.950 10.879 24.253 1.200 -2.417 0.466 N1 ZZ6 10 ZZ6 C4 C4 C 0 1 Y N N 29.667 10.702 24.667 0.317 -3.407 0.491 C4 ZZ6 11 ZZ6 N10 N10 N 0 1 N N N 28.665 11.274 23.958 0.771 -4.706 0.625 N10 ZZ6 12 ZZ6 N3 N3 N 0 1 Y N N 29.356 9.971 25.767 -0.983 -3.190 0.391 N3 ZZ6 13 ZZ6 C5 C5 C 0 1 Y N N 30.346 9.394 26.484 -1.467 -1.952 0.260 C5 ZZ6 14 ZZ6 S9 S9 S 0 1 Y N N 30.190 8.456 27.865 -3.116 -1.362 0.109 S9 ZZ6 15 ZZ6 C6 C6 C 0 1 Y N N 31.765 9.526 26.119 -0.577 -0.866 0.233 C6 ZZ6 16 ZZ6 C7 C7 C 0 1 Y N N 32.657 8.827 27.026 -1.230 0.363 0.097 C7 ZZ6 17 ZZ6 C8 C8 C 0 1 Y N N 31.908 8.195 28.034 -2.565 0.302 0.008 C8 ZZ6 18 ZZ6 C12 C12 C 0 1 N N N 32.296 7.358 29.204 -3.446 1.466 -0.142 C12 ZZ6 19 ZZ6 O13 O13 O 0 1 N N N 33.455 6.997 29.323 -2.971 2.584 -0.204 O13 ZZ6 20 ZZ6 N14 N14 N 0 1 N N N 31.363 7.024 30.091 -4.781 1.296 -0.212 N14 ZZ6 21 ZZ6 C15 C15 C 0 1 N N N 31.635 6.083 31.160 -5.660 2.458 -0.362 C15 ZZ6 22 ZZ6 C16 C16 C 0 1 N N N 31.612 6.747 32.519 -7.117 1.992 -0.415 C16 ZZ6 23 ZZ6 H20 H20 H 0 1 N N N 35.604 13.114 23.617 4.716 0.804 -1.193 H20 ZZ6 24 ZZ6 H18 H18 H 0 1 N N N 36.149 8.874 23.426 2.445 2.945 1.719 H18 ZZ6 25 ZZ6 H17 H17 H 0 1 N N N 33.860 8.481 24.245 0.786 1.132 1.776 H17 ZZ6 26 ZZ6 H101 H101 H 0 0 N N N 27.874 11.415 24.553 1.722 -4.882 0.700 H101 ZZ6 27 ZZ6 H102 H102 H 0 0 N N N 28.972 12.155 23.598 0.138 -5.441 0.645 H102 ZZ6 28 ZZ6 H7 H7 H 0 1 N N N 33.733 8.797 26.940 -0.692 1.299 0.056 H7 ZZ6 29 ZZ6 H14 H14 H 0 1 N N N 30.453 7.431 30.019 -5.159 0.404 -0.163 H14 ZZ6 30 ZZ6 H151 H151 H 0 0 N N N 30.866 5.296 31.140 -5.524 3.128 0.486 H151 ZZ6 31 ZZ6 H152 H152 H 0 0 N N N 32.641 5.667 31.001 -5.413 2.984 -1.284 H152 ZZ6 32 ZZ6 H161 H161 H 0 0 N N N 31.606 5.977 33.304 -7.771 2.856 -0.526 H161 ZZ6 33 ZZ6 H162 H162 H 0 0 N N N 32.505 7.380 32.633 -7.253 1.321 -1.263 H162 ZZ6 34 ZZ6 H163 H163 H 0 0 N N N 30.708 7.368 32.608 -7.364 1.466 0.507 H163 ZZ6 35 # 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 ZZ6 CL2 C21 SING N N 1 ZZ6 C21 C20 SING Y N 2 ZZ6 C21 C11 DOUB Y N 3 ZZ6 C20 C19 DOUB Y N 4 ZZ6 C19 CL1 SING N N 5 ZZ6 C19 C18 SING Y N 6 ZZ6 C18 C17 DOUB Y N 7 ZZ6 C17 C11 SING Y N 8 ZZ6 C11 C2 SING Y N 9 ZZ6 C2 N1 SING Y N 10 ZZ6 C2 C6 DOUB Y N 11 ZZ6 N1 C4 DOUB Y N 12 ZZ6 C4 N10 SING N N 13 ZZ6 C4 N3 SING Y N 14 ZZ6 N3 C5 DOUB Y N 15 ZZ6 C5 S9 SING Y N 16 ZZ6 C5 C6 SING Y N 17 ZZ6 S9 C8 SING Y N 18 ZZ6 C6 C7 SING Y N 19 ZZ6 C7 C8 DOUB Y N 20 ZZ6 C8 C12 SING N N 21 ZZ6 C12 O13 DOUB N N 22 ZZ6 C12 N14 SING N N 23 ZZ6 N14 C15 SING N N 24 ZZ6 C15 C16 SING N N 25 ZZ6 C20 H20 SING N N 26 ZZ6 C18 H18 SING N N 27 ZZ6 C17 H17 SING N N 28 ZZ6 N10 H101 SING N N 29 ZZ6 N10 H102 SING N N 30 ZZ6 C7 H7 SING N N 31 ZZ6 N14 H14 SING N N 32 ZZ6 C15 H151 SING N N 33 ZZ6 C15 H152 SING N N 34 ZZ6 C16 H161 SING N N 35 ZZ6 C16 H162 SING N N 36 ZZ6 C16 H163 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 ZZ6 SMILES ACDLabs 10.04 "Clc3ccc(c1nc(nc2sc(cc12)C(=O)NCC)N)c(Cl)c3" ZZ6 SMILES_CANONICAL CACTVS 3.352 "CCNC(=O)c1sc2nc(N)nc(c3ccc(Cl)cc3Cl)c2c1" ZZ6 SMILES CACTVS 3.352 "CCNC(=O)c1sc2nc(N)nc(c3ccc(Cl)cc3Cl)c2c1" ZZ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCNC(=O)c1cc2c(nc(nc2s1)N)c3ccc(cc3Cl)Cl" ZZ6 SMILES "OpenEye OEToolkits" 1.6.1 "CCNC(=O)c1cc2c(nc(nc2s1)N)c3ccc(cc3Cl)Cl" ZZ6 InChI InChI 1.03 "InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)" ZZ6 InChIKey InChI 1.03 YPEOXUOUTBMBCX-UHFFFAOYSA-N # 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 ZZ6 "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide" ZZ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-amino-4-(2,4-dichlorophenyl)-N-ethyl-thieno[5,4-d]pyrimidine-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZZ6 "Create component" 2009-05-08 EBI ZZ6 "Modify aromatic_flag" 2011-06-04 RCSB ZZ6 "Modify descriptor" 2011-06-04 RCSB #