data_PXD # _chem_comp.id PXD _chem_comp.name "2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 F5 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Penoxsulam _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 483.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PXD _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 4QHA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 PXD FAE FAE F 0 1 N N N -5.970 464.031 39.765 0.117 4.213 -1.999 FAE PXD 1 PXD CBC CBC C 0 1 N N N -5.666 465.268 39.997 -0.631 3.968 -0.843 CBC PXD 2 PXD FAF FAF F 0 1 N N N -6.734 466.019 40.384 -1.673 3.083 -1.140 FAF PXD 3 PXD CAN CAN C 0 1 N N N -4.481 465.439 40.827 0.272 3.353 0.228 CAN PXD 4 PXD OAU OAU O 0 1 N N N -4.281 466.715 41.323 0.816 2.123 -0.256 OAU PXD 5 PXD CAW CAW C 0 1 Y N N -3.080 467.027 41.993 1.645 1.444 0.579 CAW PXD 6 PXD CAK CAK C 0 1 Y N N -1.849 466.567 41.458 1.926 1.948 1.840 CAK PXD 7 PXD CAJ CAJ C 0 1 Y N N -0.662 466.869 42.119 2.769 1.255 2.688 CAJ PXD 8 PXD CAL CAL C 0 1 Y N N -0.692 467.620 43.304 3.334 0.062 2.279 CAL PXD 9 PXD CAY CAY C 0 1 Y N N -1.888 468.082 43.843 3.056 -0.442 1.021 CAY PXD 10 PXD CBE CBE C 0 1 N N N -1.761 468.857 45.129 3.674 -1.744 0.578 CBE PXD 11 PXD FAH FAH F 0 1 N N N -2.612 468.396 45.965 4.566 -1.503 -0.473 FAH PXD 12 PXD FAI FAI F 0 1 N N N -0.476 468.648 45.608 4.362 -2.322 1.650 FAI PXD 13 PXD FAG FAG F 0 1 N N N -1.923 470.138 44.943 2.668 -2.614 0.146 FAG PXD 14 PXD CBA CBA C 0 1 Y N N -3.146 467.766 43.159 2.209 0.243 0.173 CBA PXD 15 PXD SBF SBF S 0 1 N N N -4.762 468.249 43.638 1.850 -0.404 -1.426 SBF PXD 16 PXD OAC OAC O 0 1 N N N -5.344 468.906 42.513 1.180 0.630 -2.136 OAC PXD 17 PXD OAD OAD O 0 1 N N N -5.551 467.053 44.002 3.046 -1.016 -1.890 OAD PXD 18 PXD NAR NAR N 0 1 N N N -4.833 469.269 44.910 0.748 -1.623 -1.226 NAR PXD 19 PXD CAV CAV C 0 1 Y N N -4.601 470.684 44.760 -0.520 -1.341 -0.722 CAV PXD 20 PXD NAQ NAQ N 0 1 Y N N -4.237 471.372 43.632 -0.861 -0.231 -0.099 NAQ PXD 21 PXD NAP NAP N 0 1 Y N N -4.689 471.533 45.790 -1.576 -2.148 -0.800 NAP PXD 22 PXD CBB CBB C 0 1 Y N N -4.379 472.809 45.260 -2.620 -1.572 -0.221 CBB PXD 23 PXD NBD NBD N 0 1 Y N N -4.116 472.687 43.979 -2.214 -0.349 0.241 NBD PXD 24 PXD CAZ CAZ C 0 1 Y N N -3.778 473.783 43.201 -3.100 0.458 0.881 CAZ PXD 25 PXD OAT OAT O 0 1 N N N -3.488 473.627 41.788 -2.695 1.667 1.332 OAT PXD 26 PXD CAB CAB C 0 1 N N N -3.060 474.737 41.074 -3.670 2.472 1.996 CAB PXD 27 PXD NAO NAO N 0 1 Y N N -3.707 475.031 43.757 -4.344 0.083 1.068 NAO PXD 28 PXD CAM CAM C 0 1 Y N N -3.974 475.207 45.090 -4.794 -1.100 0.642 CAM PXD 29 PXD CAX CAX C 0 1 Y N N -4.310 474.117 45.868 -3.962 -1.959 -0.016 CAX PXD 30 PXD OAS OAS O 0 1 N N N -4.596 474.200 47.239 -4.415 -3.163 -0.460 OAS PXD 31 PXD CAA CAA C 0 1 N N N -4.461 475.427 47.906 -5.787 -3.473 -0.209 CAA PXD 32 PXD H1 H1 H 0 1 N N N -5.367 465.686 39.024 -1.046 4.906 -0.473 H1 PXD 33 PXD H2 H2 H 0 1 N N N -4.564 464.752 41.682 1.083 4.043 0.460 H2 PXD 34 PXD H3 H3 H 0 1 N N N -3.602 465.168 40.223 -0.311 3.162 1.129 H3 PXD 35 PXD H4 H4 H 0 1 N N N -1.833 465.988 40.546 1.485 2.881 2.160 H4 PXD 36 PXD H5 H5 H 0 1 N N N 0.281 466.526 41.720 2.988 1.647 3.670 H5 PXD 37 PXD H6 H6 H 0 1 N N N 0.236 467.845 43.809 3.993 -0.478 2.942 H6 PXD 38 PXD H7 H7 H 0 1 N N N -5.751 469.174 45.296 0.985 -2.534 -1.459 H7 PXD 39 PXD H8 H8 H 0 1 N N N -2.884 474.454 40.026 -4.043 1.942 2.873 H8 PXD 40 PXD H9 H9 H 0 1 N N N -3.831 475.521 41.118 -3.215 3.413 2.306 H9 PXD 41 PXD H10 H10 H 0 1 N N N -2.125 475.117 41.513 -4.498 2.676 1.316 H10 PXD 42 PXD H11 H11 H 0 1 N N N -3.922 476.192 45.529 -5.824 -1.375 0.813 H11 PXD 43 PXD H12 H12 H 0 1 N N N -4.726 475.300 48.966 -6.017 -4.458 -0.614 H12 PXD 44 PXD H13 H13 H 0 1 N N N -3.420 475.774 47.828 -5.969 -3.469 0.865 H13 PXD 45 PXD H14 H14 H 0 1 N N N -5.131 476.169 47.447 -6.421 -2.727 -0.688 H14 PXD 46 # # 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 PXD FAE CBC SING N N 1 PXD CBC FAF SING N N 2 PXD CBC CAN SING N N 3 PXD CAN OAU SING N N 4 PXD CAB OAT SING N N 5 PXD OAU CAW SING N N 6 PXD CAK CAW DOUB Y N 7 PXD CAK CAJ SING Y N 8 PXD OAT CAZ SING N N 9 PXD CAW CBA SING Y N 10 PXD CAJ CAL DOUB Y N 11 PXD OAC SBF DOUB N N 12 PXD CBA SBF SING N N 13 PXD CBA CAY DOUB Y N 14 PXD CAZ NAO DOUB Y N 15 PXD CAZ NBD SING Y N 16 PXD CAL CAY SING Y N 17 PXD NAQ NBD SING Y N 18 PXD NAQ CAV DOUB Y N 19 PXD SBF OAD DOUB N N 20 PXD SBF NAR SING N N 21 PXD NAO CAM SING Y N 22 PXD CAY CBE SING N N 23 PXD NBD CBB SING Y N 24 PXD CAV NAR SING N N 25 PXD CAV NAP SING Y N 26 PXD FAG CBE SING N N 27 PXD CAM CAX DOUB Y N 28 PXD CBE FAI SING N N 29 PXD CBE FAH SING N N 30 PXD CBB NAP DOUB Y N 31 PXD CBB CAX SING Y N 32 PXD CAX OAS SING N N 33 PXD OAS CAA SING N N 34 PXD CBC H1 SING N N 35 PXD CAN H2 SING N N 36 PXD CAN H3 SING N N 37 PXD CAK H4 SING N N 38 PXD CAJ H5 SING N N 39 PXD CAL H6 SING N N 40 PXD NAR H7 SING N N 41 PXD CAB H8 SING N N 42 PXD CAB H9 SING N N 43 PXD CAB H10 SING N N 44 PXD CAM H11 SING N N 45 PXD CAA H12 SING N N 46 PXD CAA H13 SING N N 47 PXD CAA H14 SING N N 48 # # 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 PXD SMILES ACDLabs 12.01 "FC(F)(F)c1cccc(OCC(F)F)c1S(=O)(=O)Nc2nc3c(OC)cnc(OC)n3n2" PXD InChI InChI 1.03 "InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)" PXD InChIKey InChI 1.03 SYJGKVOENHZYMQ-UHFFFAOYSA-N PXD SMILES_CANONICAL CACTVS 3.385 "COc1cnc(OC)n2nc(N[S](=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12" PXD SMILES CACTVS 3.385 "COc1cnc(OC)n2nc(N[S](=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12" PXD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(F)(F)F)OC" PXD SMILES "OpenEye OEToolkits" 1.7.6 "COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(F)(F)F)OC" # # 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 PXD "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide" PXD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2,2-bis(fluoranyl)ethoxy]-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PXD "Create component" 2014-06-05 PDBJ PXD "Initial release" 2018-02-14 RCSB PXD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PXD _pdbx_chem_comp_synonyms.name Penoxsulam _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##