data_2PD # _chem_comp.id 2PD _chem_comp.name "5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one" _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 468.525 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2PD _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 3BSC _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 2PD O30 O30 O 0 1 N N N 52.679 -5.137 49.111 3.278 -3.132 -0.030 O30 2PD 1 2PD S33 S33 S 0 1 N N N 53.511 -6.296 49.336 2.759 -1.986 -0.689 S33 2PD 2 2PD O29 O29 O 0 1 N N N 54.953 -6.250 49.237 2.642 -1.875 -2.101 O29 2PD 3 2PD C12 C12 C 0 1 Y N N 52.960 -7.567 48.256 3.708 -0.598 -0.139 C12 2PD 4 2PD C8 C8 C 0 1 Y N N 53.152 -7.364 46.880 5.075 -0.660 -0.052 C8 2PD 5 2PD C11 C11 C 0 1 Y N N 52.744 -8.332 45.967 5.788 0.454 0.381 C11 2PD 6 2PD O32 O32 O 0 1 N N N 52.928 -8.115 44.621 7.143 0.402 0.471 O32 2PD 7 2PD C20 C20 C 0 1 N N N 53.643 -9.067 43.825 7.809 1.582 0.923 C20 2PD 8 2PD C7 C7 C 0 1 Y N N 52.139 -9.498 46.455 5.113 1.618 0.720 C7 2PD 9 2PD N26 N26 N 0 1 N N N 53.102 -6.910 50.847 1.241 -1.700 -0.050 N26 2PD 10 2PD C16 C16 C 0 1 N N N 52.461 -8.146 51.061 0.831 -0.377 -0.006 C16 2PD 11 2PD N24 N24 N 0 1 N N N 52.139 -8.999 50.137 1.651 0.618 0.131 N24 2PD 12 2PD C10 C10 C 0 1 Y N N 52.359 -8.724 48.769 3.011 0.567 0.205 C10 2PD 13 2PD C6 C6 C 0 1 Y N N 51.951 -9.690 47.834 3.739 1.682 0.636 C6 2PD 14 2PD C14 C14 C 0 1 N N N 52.303 -8.404 52.499 -0.607 -0.087 -0.121 C14 2PD 15 2PD C15 C15 C 0 1 N N N 53.123 -7.803 53.397 -1.089 1.226 -0.084 C15 2PD 16 2PD O31 O31 O 0 1 N N N 54.087 -6.881 53.036 -0.249 2.276 0.059 O31 2PD 17 2PD C17 C17 C 0 1 N N N 51.309 -9.400 52.993 -1.560 -1.129 -0.280 C17 2PD 18 2PD O28 O28 O 0 1 N N N 50.561 -9.974 52.203 -1.198 -2.293 -0.324 O28 2PD 19 2PD N27 N27 N 0 1 N N N 51.262 -9.622 54.362 -2.865 -0.820 -0.382 N27 2PD 20 2PD C22 C22 C 0 1 N N N 50.315 -10.552 54.943 -3.838 -1.904 -0.545 C22 2PD 21 2PD C21 C21 C 0 1 N N N 49.348 -9.816 55.861 -4.311 -2.376 0.831 C21 2PD 22 2PD C23 C23 C 0 1 N N N 48.385 -8.894 55.106 -5.326 -3.508 0.660 C23 2PD 23 2PD C19 C19 C 0 1 N N N 47.830 -9.560 53.846 -4.637 -4.720 0.031 C19 2PD 24 2PD C18 C18 C 0 1 N N N 47.245 -8.494 56.040 -5.891 -3.896 2.028 C18 2PD 25 2PD N25 N25 N 0 1 N N N 52.075 -9.002 55.274 -3.289 0.390 -0.341 N25 2PD 26 2PD C13 C13 C 0 1 N N N 52.940 -8.142 54.834 -2.490 1.420 -0.202 C13 2PD 27 2PD C9 C9 C 0 1 Y N N 53.874 -7.467 55.776 -3.052 2.792 -0.168 C9 2PD 28 2PD C4 C4 C 0 1 Y N N 54.197 -6.116 55.651 -4.083 3.147 -1.037 C4 2PD 29 2PD C2 C2 C 0 1 Y N N 55.108 -5.542 56.537 -4.602 4.425 -1.001 C2 2PD 30 2PD C5 C5 C 0 1 Y N N 54.493 -8.237 56.759 -2.556 3.729 0.736 C5 2PD 31 2PD C3 C3 C 0 1 Y N N 55.402 -7.663 57.644 -3.083 5.004 0.763 C3 2PD 32 2PD C1 C1 C 0 1 Y N N 55.711 -6.311 57.530 -4.102 5.353 -0.105 C1 2PD 33 2PD H8 H8 H 0 1 N N N 53.617 -6.455 46.529 5.595 -1.568 -0.318 H8 2PD 34 2PD H20 H20 H 0 1 N N N 53.826 -8.646 42.825 7.592 2.405 0.241 H20 2PD 35 2PD H20A H20A H 0 0 N N N 54.604 -9.299 44.307 7.459 1.837 1.923 H20A 2PD 36 2PD H20B H20B H 0 0 N N N 53.048 -9.987 43.731 8.885 1.406 0.948 H20B 2PD 37 2PD H7 H7 H 0 1 N N N 51.813 -10.259 45.762 5.669 2.481 1.054 H7 2PD 38 2PD HN26 HN26 H 0 0 N N N 53.330 -6.359 51.650 0.678 -2.421 0.272 HN26 2PD 39 2PD H6 H6 H 0 1 N N N 51.483 -10.599 48.182 3.223 2.593 0.902 H6 2PD 40 2PD HO31 HO31 H 0 0 N N N 53.994 -6.669 52.115 -0.680 3.138 -0.014 HO31 2PD 41 2PD H22 H22 H 0 1 N N N 49.748 -11.041 54.138 -4.692 -1.543 -1.119 H22 2PD 42 2PD H22A H22A H 0 0 N N N 50.864 -11.304 55.529 -3.370 -2.734 -1.074 H22A 2PD 43 2PD H21 H21 H 0 1 N N N 48.753 -10.564 56.406 -3.457 -2.737 1.404 H21 2PD 44 2PD H21A H21A H 0 0 N N N 49.948 -9.186 56.534 -4.778 -1.545 1.360 H21A 2PD 45 2PD H23 H23 H 0 1 N N N 48.939 -8.001 54.783 -6.137 -3.174 0.013 H23 2PD 46 2PD H19 H19 H 0 1 N N N 47.697 -8.803 53.059 -3.826 -5.054 0.678 H19 2PD 47 2PD H19A H19A H 0 0 N N N 48.534 -10.330 53.498 -5.360 -5.527 -0.091 H19A 2PD 48 2PD H19B H19B H 0 0 N N N 46.860 -10.026 54.075 -4.234 -4.444 -0.943 H19B 2PD 49 2PD H18 H18 H 0 1 N N N 47.628 -8.398 57.067 -6.382 -3.032 2.477 H18 2PD 50 2PD H18A H18A H 0 0 N N N 46.825 -7.531 55.714 -6.615 -4.702 1.907 H18A 2PD 51 2PD H18B H18B H 0 0 N N N 46.461 -9.265 56.012 -5.080 -4.230 2.675 H18B 2PD 52 2PD H4 H4 H 0 1 N N N 53.745 -5.519 54.873 -4.474 2.424 -1.737 H4 2PD 53 2PD H2 H2 H 0 1 N N N 55.348 -4.492 56.453 -5.400 4.702 -1.674 H2 2PD 54 2PD H5 H5 H 0 1 N N N 54.265 -9.290 56.835 -1.761 3.457 1.415 H5 2PD 55 2PD H3 H3 H 0 1 N N N 55.864 -8.263 58.414 -2.699 5.731 1.464 H3 2PD 56 2PD H1 H1 H 0 1 N N N 56.417 -5.858 58.210 -4.511 6.352 -0.081 H1 2PD 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 2PD O30 S33 DOUB N N 1 2PD S33 O29 DOUB N N 2 2PD S33 C12 SING N N 3 2PD S33 N26 SING N N 4 2PD C12 C8 DOUB Y N 5 2PD C12 C10 SING Y N 6 2PD C8 C11 SING Y N 7 2PD C11 O32 SING N N 8 2PD C11 C7 DOUB Y N 9 2PD O32 C20 SING N N 10 2PD C7 C6 SING Y N 11 2PD N26 C16 SING N N 12 2PD C16 N24 DOUB N N 13 2PD C16 C14 SING N N 14 2PD N24 C10 SING N N 15 2PD C10 C6 DOUB Y N 16 2PD C14 C15 DOUB N N 17 2PD C14 C17 SING N N 18 2PD C15 O31 SING N N 19 2PD C15 C13 SING N N 20 2PD C17 O28 DOUB N N 21 2PD C17 N27 SING N N 22 2PD N27 C22 SING N N 23 2PD N27 N25 SING N N 24 2PD C22 C21 SING N N 25 2PD C21 C23 SING N N 26 2PD C23 C19 SING N N 27 2PD C23 C18 SING N N 28 2PD N25 C13 DOUB N N 29 2PD C13 C9 SING N N 30 2PD C9 C4 DOUB Y N 31 2PD C9 C5 SING Y N 32 2PD C4 C2 SING Y N 33 2PD C2 C1 DOUB Y N 34 2PD C5 C3 DOUB Y N 35 2PD C3 C1 SING Y N 36 2PD C8 H8 SING N N 37 2PD C20 H20 SING N N 38 2PD C20 H20A SING N N 39 2PD C20 H20B SING N N 40 2PD C7 H7 SING N N 41 2PD N26 HN26 SING N N 42 2PD C6 H6 SING N N 43 2PD O31 HO31 SING N N 44 2PD C22 H22 SING N N 45 2PD C22 H22A SING N N 46 2PD C21 H21 SING N N 47 2PD C21 H21A SING N N 48 2PD C23 H23 SING N N 49 2PD C19 H19 SING N N 50 2PD C19 H19A SING N N 51 2PD C19 H19B SING N N 52 2PD C18 H18 SING N N 53 2PD C18 H18A SING N N 54 2PD C18 H18B SING N N 55 2PD C4 H4 SING N N 56 2PD C2 H2 SING N N 57 2PD C5 H5 SING N N 58 2PD C3 H3 SING N N 59 2PD C1 H1 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 2PD SMILES ACDLabs 10.04 "O=C4N(N=C(c1ccccc1)C(O)=C4C3=Nc2c(cc(OC)cc2)S(=O)(=O)N3)CCC(C)C" 2PD SMILES_CANONICAL CACTVS 3.341 "COc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)C(=NN(CCC(C)C)C3=O)c4ccccc4" 2PD SMILES CACTVS 3.341 "COc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)C(=NN(CCC(C)C)C3=O)c4ccccc4" 2PD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1C(=O)C(=C(C(=N1)c2ccccc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OC" 2PD SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1C(=O)C(=C(C(=N1)c2ccccc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OC" 2PD InChI InChI 1.03 "InChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)" 2PD InChIKey InChI 1.03 HTTWNUWLEOXVKB-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 2PD "SYSTEMATIC NAME" ACDLabs 10.04 "5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one" 2PD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-3-yl)-2-(3-methylbutyl)-6-phenyl-pyridazin-3-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 2PD "Create component" 2008-01-11 RCSB 2PD "Modify aromatic_flag" 2011-06-04 RCSB 2PD "Modify descriptor" 2011-06-04 RCSB 2PD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2PD _pdbx_chem_comp_synonyms.name "5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##