data_1PD # _chem_comp.id 1PD _chem_comp.name ;2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)acetamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N6 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothiadi azin-7-yl}oxy)acetamide ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-11 _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 518.566 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1PD _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 3BSA _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 1PD O31 O31 O 0 1 N N N 95.159 5.283 56.803 2.185 -3.465 -0.214 O31 1PD 1 1PD S35 S35 S 0 1 N N N 96.101 6.309 56.396 1.730 -2.273 -0.841 S35 1PD 2 1PD O30 O30 O 0 1 N N N 97.524 6.151 56.594 1.574 -2.132 -2.246 O30 1PD 3 1PD C8 C8 C 0 1 Y N N 95.474 7.739 57.218 2.797 -0.968 -0.305 C8 1PD 4 1PD C3 C3 C 0 1 Y N N 95.744 7.941 58.578 4.157 -1.130 -0.267 C3 1PD 5 1PD C7 C7 C 0 1 Y N N 95.225 9.083 59.215 4.965 -0.079 0.155 C7 1PD 6 1PD O33 O33 O 0 1 N N N 95.477 9.317 60.525 6.315 -0.231 0.196 O33 1PD 7 1PD C18 C18 C 0 1 N N N 96.633 8.700 61.092 7.081 0.891 0.640 C18 1PD 8 1PD C15 C15 C 0 1 N N N 96.445 8.725 62.583 8.546 0.538 0.620 C15 1PD 9 1PD O29 O29 O 0 1 N N N 96.540 7.736 63.299 8.899 -0.566 0.262 O29 1PD 10 1PD N27 N27 N 0 1 N N N 96.137 9.985 63.036 9.464 1.449 1.000 N27 1PD 11 1PD C2 C2 C 0 1 Y N N 94.428 9.992 58.528 4.389 1.127 0.532 C2 1PD 12 1PD N25 N25 N 0 1 N N N 95.883 6.727 54.763 0.260 -1.887 -0.146 N25 1PD 13 1PD C13 C13 C 0 1 N N N 95.037 7.801 54.359 -0.050 -0.539 -0.070 C13 1PD 14 1PD N23 N23 N 0 1 N N N 94.327 8.512 55.165 0.846 0.392 0.052 N23 1PD 15 1PD C6 C6 C 0 1 Y N N 94.665 8.633 56.513 2.200 0.240 0.078 C6 1PD 16 1PD C1 C1 C 0 1 Y N N 94.155 9.760 57.179 3.021 1.293 0.497 C1 1PD 17 1PD C11 C11 C 0 1 N N N 95.002 8.080 52.907 -1.466 -0.142 -0.132 C11 1PD 18 1PD C12 C12 C 0 1 N N N 95.718 7.386 51.996 -1.831 1.202 -0.060 C12 1PD 19 1PD O32 O32 O 0 1 N N N 96.363 6.209 52.307 -0.886 2.161 0.067 O32 1PD 20 1PD C14 C14 C 0 1 N N N 94.129 9.201 52.434 -2.484 -1.120 -0.271 C14 1PD 21 1PD O28 O28 O 0 1 N N N 93.267 9.703 53.168 -2.193 -2.302 -0.341 O28 1PD 22 1PD N26 N26 N 0 1 N N N 94.312 9.630 51.126 -3.774 -0.735 -0.325 N26 1PD 23 1PD C20 C20 C 0 1 N N N 93.634 10.815 50.626 -4.825 -1.745 -0.469 C20 1PD 24 1PD C19 C19 C 0 1 N N N 92.400 10.427 49.804 -5.284 -2.204 0.916 C19 1PD 25 1PD C21 C21 C 0 1 N N N 91.430 9.410 50.455 -6.382 -3.259 0.766 C21 1PD 26 1PD C17 C17 C 0 1 N N N 90.759 9.939 51.730 -5.803 -4.507 0.097 C17 1PD 27 1PD C16 C16 C 0 1 N N N 90.345 8.991 49.467 -6.927 -3.628 2.147 C16 1PD 28 1PD N24 N24 N 0 1 N N N 95.183 9.053 50.257 -4.121 0.617 -0.245 N24 1PD 29 1PD C10 C10 C 0 1 N N N 95.803 7.970 50.625 -3.204 1.550 -0.122 C10 1PD 30 1PD C9 C9 C 0 1 Y N N 96.776 7.414 49.683 -3.606 2.970 -0.046 C9 1PD 31 1PD S34 S34 S 0 1 Y N N 97.358 8.396 48.396 -2.752 4.331 -0.771 S34 1PD 32 1PD C5 C5 C 0 1 Y N N 98.385 7.108 47.936 -3.928 5.409 -0.155 C5 1PD 33 1PD N22 N22 N 0 1 Y N N 98.333 6.020 48.666 -4.828 4.762 0.507 N22 1PD 34 1PD C4 C4 C 0 1 Y N N 97.421 6.207 49.679 -4.696 3.457 0.585 C4 1PD 35 1PD H3 H3 H 0 1 N N N 96.342 7.230 59.129 4.600 -2.070 -0.562 H3 1PD 36 1PD H18 H18 H 0 1 N N N 96.730 7.664 60.734 6.902 1.737 -0.023 H18 1PD 37 1PD H18A H18A H 0 0 N N N 97.550 9.234 60.800 6.785 1.155 1.655 H18A 1PD 38 1PD HN27 HN27 H 0 0 N N N 96.105 10.635 62.277 9.181 2.331 1.287 HN27 1PD 39 1PD HN2A HN2A H 0 0 N N N 95.968 10.220 63.993 10.407 1.222 0.988 HN2A 1PD 40 1PD H2 H2 H 0 1 N N N 94.028 10.861 59.029 5.019 1.942 0.857 H2 1PD 41 1PD HN25 HN25 H 0 0 N N N 96.365 6.202 54.062 -0.344 -2.570 0.186 HN25 1PD 42 1PD H1 H1 H 0 1 N N N 93.539 10.461 56.636 2.584 2.235 0.793 H1 1PD 43 1PD HO32 HO32 H 0 0 N N N 96.511 5.709 51.513 -1.244 3.051 0.196 HO32 1PD 44 1PD H20 H20 H 0 1 N N N 93.318 11.434 51.478 -5.670 -1.315 -1.007 H20 1PD 45 1PD H20A H20A H 0 0 N N N 94.328 11.374 49.981 -4.436 -2.598 -1.025 H20A 1PD 46 1PD H19 H19 H 0 1 N N N 91.829 11.349 49.619 -4.439 -2.634 1.455 H19 1PD 47 1PD H19A H19A H 0 0 N N N 92.789 9.930 48.903 -5.673 -1.351 1.472 H19A 1PD 48 1PD H21 H21 H 0 1 N N N 92.050 8.546 50.737 -7.189 -2.859 0.152 H21 1PD 49 1PD H17 H17 H 0 1 N N N 91.516 10.066 52.518 -6.585 -5.258 -0.010 H17 1PD 50 1PD H17A H17A H 0 0 N N N 90.284 10.908 51.519 -5.414 -4.244 -0.887 H17A 1PD 51 1PD H17B H17B H 0 0 N N N 89.996 9.222 52.067 -4.996 -4.907 0.711 H17B 1PD 52 1PD H16 H16 H 0 1 N N N 89.386 8.890 49.996 -7.340 -2.739 2.624 H16 1PD 53 1PD H16A H16A H 0 0 N N N 90.251 9.754 48.680 -7.710 -4.379 2.040 H16A 1PD 54 1PD H16B H16B H 0 0 N N N 90.616 8.027 49.013 -6.121 -4.028 2.761 H16B 1PD 55 1PD H5 H5 H 0 1 N N N 99.045 7.187 47.085 -3.918 6.479 -0.299 H5 1PD 56 1PD H4 H4 H 0 1 N N N 97.226 5.449 50.424 -5.398 2.827 1.112 H4 1PD 57 # # 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 1PD O31 S35 DOUB N N 1 1PD S35 O30 DOUB N N 2 1PD S35 C8 SING N N 3 1PD S35 N25 SING N N 4 1PD C8 C3 DOUB Y N 5 1PD C8 C6 SING Y N 6 1PD C3 C7 SING Y N 7 1PD C7 O33 SING N N 8 1PD C7 C2 DOUB Y N 9 1PD O33 C18 SING N N 10 1PD C18 C15 SING N N 11 1PD C15 O29 DOUB N N 12 1PD C15 N27 SING N N 13 1PD C2 C1 SING Y N 14 1PD N25 C13 SING N N 15 1PD C13 N23 DOUB N N 16 1PD C13 C11 SING N N 17 1PD N23 C6 SING N N 18 1PD C6 C1 DOUB Y N 19 1PD C11 C12 DOUB N N 20 1PD C11 C14 SING N N 21 1PD C12 O32 SING N N 22 1PD C12 C10 SING N N 23 1PD C14 O28 DOUB N N 24 1PD C14 N26 SING N N 25 1PD N26 C20 SING N N 26 1PD N26 N24 SING N N 27 1PD C20 C19 SING N N 28 1PD C19 C21 SING N N 29 1PD C21 C17 SING N N 30 1PD C21 C16 SING N N 31 1PD N24 C10 DOUB N N 32 1PD C10 C9 SING N N 33 1PD C9 S34 SING Y N 34 1PD C9 C4 DOUB Y N 35 1PD S34 C5 SING Y N 36 1PD C5 N22 DOUB Y N 37 1PD N22 C4 SING Y N 38 1PD C3 H3 SING N N 39 1PD C18 H18 SING N N 40 1PD C18 H18A SING N N 41 1PD N27 HN27 SING N N 42 1PD N27 HN2A SING N N 43 1PD C2 H2 SING N N 44 1PD N25 HN25 SING N N 45 1PD C1 H1 SING N N 46 1PD O32 HO32 SING N N 47 1PD C20 H20 SING N N 48 1PD C20 H20A SING N N 49 1PD C19 H19 SING N N 50 1PD C19 H19A SING N N 51 1PD C21 H21 SING N N 52 1PD C17 H17 SING N N 53 1PD C17 H17A SING N N 54 1PD C17 H17B SING N N 55 1PD C16 H16 SING N N 56 1PD C16 H16A SING N N 57 1PD C16 H16B SING N N 58 1PD C5 H5 SING N N 59 1PD C4 H4 SING N N 60 # # 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 1PD SMILES ACDLabs 10.04 "O=C4N(N=C(c1scnc1)C(O)=C4C3=Nc2c(cc(OCC(=O)N)cc2)S(=O)(=O)N3)CCC(C)C" 1PD SMILES_CANONICAL CACTVS 3.341 "CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)O)c4scnc4" 1PD SMILES CACTVS 3.341 "CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)O)c4scnc4" 1PD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1C(=O)C(=C(C(=N1)c2cncs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N" 1PD SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1C(=O)C(=C(C(=N1)c2cncs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N" 1PD InChI InChI 1.03 "InChI=1S/C21H22N6O6S2/c1-11(2)5-6-27-21(30)17(19(29)18(25-27)14-8-23-10-34-14)20-24-13-4-3-12(33-9-16(22)28)7-15(13)35(31,32)26-20/h3-4,7-8,10-11,29H,5-6,9H2,1-2H3,(H2,22,28)(H,24,26)" 1PD InChIKey InChI 1.03 BHOZAPTZGMCFHG-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 1PD "SYSTEMATIC NAME" ACDLabs 10.04 "2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide" 1PD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)pyridazin-4-yl]-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-7-yl]oxy]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1PD "Create component" 2008-01-11 RCSB 1PD "Modify aromatic_flag" 2011-06-04 RCSB 1PD "Modify descriptor" 2011-06-04 RCSB 1PD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1PD _pdbx_chem_comp_synonyms.name "2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##