data_N3H # _chem_comp.id N3H _chem_comp.name "N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N5 O6 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-28 _chem_comp.pdbx_modified_date 2021-03-13 _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 537.632 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N3H _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 3CDE _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 N3H C4 C4 C 0 1 Y N N 97.191 8.474 51.005 4.574 3.614 1.069 C4 N3H 1 N3H C5 C5 C 0 1 Y N N 96.313 8.306 61.249 -3.937 -1.383 -0.136 C5 N3H 2 N3H C6 C6 C 0 1 Y N N 98.297 6.446 50.765 3.910 5.506 -0.039 C6 N3H 3 N3H C7 C7 C 0 1 Y N N 95.069 9.017 59.254 -2.020 0.077 -0.297 C7 N3H 4 N3H C8 C8 C 0 1 Y N N 95.789 9.402 61.965 -4.760 -0.346 -0.570 C8 N3H 5 N3H C10 C10 C 0 1 Y N N 96.834 7.846 52.180 3.639 3.034 0.289 C10 N3H 6 N3H C13 C13 C 0 1 N N N 95.919 7.760 54.624 1.944 1.195 0.129 C13 N3H 7 N3H C15 C15 C 0 1 N N N 94.413 9.617 55.168 2.682 -1.104 0.306 C15 N3H 8 N3H C17 C17 C 0 1 N N N 90.610 9.273 52.297 7.370 -3.336 -1.914 C17 N3H 9 N3H C20 C20 C 0 1 N N N 93.866 11.245 53.387 5.032 -1.640 0.629 C20 N3H 10 N3H C21 C21 C 0 1 N N N 92.086 9.685 52.284 6.725 -3.042 -0.558 C21 N3H 11 N3H O31 O31 O 0 1 N N N 95.736 7.132 63.956 -8.483 0.001 -0.402 O31 N3H 12 N3H S35 S35 S 0 1 N N N 96.304 8.373 64.470 -7.207 0.568 -0.138 S35 N3H 13 N3H O30 O30 O 0 1 N N N 95.918 8.866 65.772 -6.804 1.784 -0.752 O30 N3H 14 N3H C18 C18 C 0 1 N N N 98.075 8.233 64.525 -6.892 0.622 1.648 C18 N3H 15 N3H N26 N26 N 0 1 N N N 96.125 9.652 63.334 -6.135 -0.556 -0.713 N26 N3H 16 N3H C3 C3 C 0 1 Y N N 94.926 10.298 61.332 -4.210 0.897 -0.862 C3 N3H 17 N3H C9 C9 C 0 1 Y N N 95.939 8.130 59.903 -2.590 -1.167 0.001 C9 N3H 18 N3H S34 S34 S 0 1 N N N 96.558 6.754 58.989 -1.508 -2.446 0.570 S34 N3H 19 N3H O28 O28 O 0 1 N N N 97.962 6.641 59.312 -1.453 -2.343 1.986 O28 N3H 20 N3H O29 O29 O 0 1 N N N 95.657 5.639 59.231 -1.871 -3.634 -0.120 O29 N3H 21 N3H N24 N24 N 0 1 N N N 96.339 7.229 57.382 -0.013 -1.978 -0.012 N24 N3H 22 N3H C14 C14 C 0 1 N N N 95.397 8.232 57.043 0.242 -0.615 -0.027 C14 N3H 23 N3H N22 N22 N 0 1 N N N 94.676 8.891 57.912 -0.682 0.282 -0.177 N22 N3H 24 N3H C2 C2 C 0 1 Y N N 94.569 10.111 59.990 -2.856 1.114 -0.729 C2 N3H 25 N3H C12 C12 C 0 1 N N N 95.285 8.481 55.588 1.634 -0.164 0.137 C12 N3H 26 N3H O32 O32 O 0 1 N N N 96.407 6.485 54.811 0.970 2.119 -0.030 O32 N3H 27 N3H O27 O27 O 0 1 N N N 93.657 10.172 55.975 2.439 -2.299 0.316 O27 N3H 28 N3H N25 N25 N 0 1 N N N 94.555 10.061 53.866 3.948 -0.669 0.454 N25 N3H 29 N3H C19 C19 C 0 1 N N N 92.382 10.941 53.136 5.594 -2.028 -0.740 C19 N3H 30 N3H C16 C16 C 0 1 N N N 92.556 9.907 50.837 6.160 -4.337 0.030 C16 N3H 31 N3H N23 N23 N 0 1 N N N 95.346 9.462 52.941 4.240 0.699 0.455 N23 N3H 32 N3H C11 C11 C 0 1 N N N 96.001 8.391 53.263 3.294 1.597 0.296 C11 N3H 33 N3H S33 S33 S 0 1 Y N N 97.526 6.284 52.288 2.894 4.253 -0.737 S33 N3H 34 N3H C1 C1 C 0 1 Y N N 98.028 7.664 50.184 4.717 4.973 0.883 C1 N3H 35 N3H H4 H4 H 0 1 N N N 96.871 9.470 50.737 5.160 3.059 1.786 H4 N3H 36 N3H H5 H5 H 0 1 N N N 96.990 7.613 61.725 -4.359 -2.349 0.097 H5 N3H 37 N3H H6 H6 H 0 1 N N N 98.918 5.685 50.316 3.886 6.550 -0.314 H6 N3H 38 N3H H17 H17 H 0 1 N N N 90.265 9.174 53.337 7.773 -2.414 -2.332 H17 N3H 39 N3H H17A H17A H 0 0 N N N 90.011 10.040 51.784 8.176 -4.058 -1.784 H17A N3H 40 N3H H17B H17B H 0 0 N N N 90.494 8.309 51.780 6.620 -3.746 -2.591 H17B N3H 41 N3H H20 H20 H 0 1 N N N 93.948 12.040 54.143 5.823 -1.196 1.234 H20 N3H 42 N3H H20A H20A H 0 0 N N N 94.328 11.567 52.442 4.646 -2.528 1.129 H20A N3H 43 N3H H21 H21 H 0 1 N N N 92.647 8.857 52.743 7.475 -2.632 0.120 H21 N3H 44 N3H H18 H18 H 0 1 N N N 98.473 8.204 63.500 -6.967 -0.384 2.060 H18 N3H 45 N3H H18A H18A H 0 0 N N N 98.495 9.100 65.057 -5.892 1.016 1.829 H18A N3H 46 N3H H18B H18B H 0 0 N N N 98.353 7.309 65.052 -7.629 1.266 2.127 H18B N3H 47 N3H HN26 HN26 H 0 0 N N N 97.010 10.118 63.312 -6.460 -1.359 -1.148 HN26 N3H 48 N3H H3 H3 H 0 1 N N N 94.531 11.141 61.880 -4.851 1.700 -1.196 H3 N3H 49 N3H HN24 HN24 H 0 0 N N N 96.881 6.797 56.661 0.640 -2.624 -0.322 HN24 N3H 50 N3H H2 H2 H 0 1 N N N 93.902 10.814 59.513 -2.440 2.083 -0.957 H2 N3H 51 N3H HO32 HO32 H 0 0 N N N 96.519 6.062 53.968 1.274 3.032 0.063 HO32 N3H 52 N3H H19 H19 H 0 1 N N N 91.906 10.793 54.117 4.803 -2.471 -1.345 H19 N3H 53 N3H H19A H19A H 0 0 N N N 91.992 11.794 52.562 5.979 -1.139 -1.240 H19A N3H 54 N3H H16 H16 H 0 1 N N N 91.682 9.960 50.171 5.701 -4.127 0.996 H16 N3H 55 N3H H16A H16A H 0 0 N N N 93.121 10.849 50.776 5.411 -4.746 -0.647 H16A N3H 56 N3H H16B H16B H 0 0 N N N 93.201 9.071 50.529 6.966 -5.059 0.160 H16B N3H 57 N3H H1 H1 H 0 1 N N N 98.406 7.970 49.220 5.429 5.562 1.442 H1 N3H 58 # # 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 N3H C4 C10 DOUB Y N 1 N3H C4 C1 SING Y N 2 N3H C5 C8 DOUB Y N 3 N3H C5 C9 SING Y N 4 N3H C6 S33 SING Y N 5 N3H C6 C1 DOUB Y N 6 N3H C7 C9 DOUB Y N 7 N3H C7 N22 SING N N 8 N3H C7 C2 SING Y N 9 N3H C8 N26 SING N N 10 N3H C8 C3 SING Y N 11 N3H C10 C11 SING N N 12 N3H C10 S33 SING Y N 13 N3H C13 C12 DOUB N N 14 N3H C13 O32 SING N N 15 N3H C13 C11 SING N N 16 N3H C15 C12 SING N N 17 N3H C15 O27 DOUB N N 18 N3H C15 N25 SING N N 19 N3H C17 C21 SING N N 20 N3H C20 N25 SING N N 21 N3H C20 C19 SING N N 22 N3H C21 C19 SING N N 23 N3H C21 C16 SING N N 24 N3H O31 S35 DOUB N N 25 N3H S35 O30 DOUB N N 26 N3H S35 C18 SING N N 27 N3H S35 N26 SING N N 28 N3H C3 C2 DOUB Y N 29 N3H C9 S34 SING N N 30 N3H S34 O28 DOUB N N 31 N3H S34 O29 DOUB N N 32 N3H S34 N24 SING N N 33 N3H N24 C14 SING N N 34 N3H C14 N22 DOUB N N 35 N3H C14 C12 SING N N 36 N3H N25 N23 SING N N 37 N3H N23 C11 DOUB N N 38 N3H C4 H4 SING N N 39 N3H C5 H5 SING N N 40 N3H C6 H6 SING N N 41 N3H C17 H17 SING N N 42 N3H C17 H17A SING N N 43 N3H C17 H17B SING N N 44 N3H C20 H20 SING N N 45 N3H C20 H20A SING N N 46 N3H C21 H21 SING N N 47 N3H C18 H18 SING N N 48 N3H C18 H18A SING N N 49 N3H C18 H18B SING N N 50 N3H N26 HN26 SING N N 51 N3H C3 H3 SING N N 52 N3H N24 HN24 SING N N 53 N3H C2 H2 SING N N 54 N3H O32 HO32 SING N N 55 N3H C19 H19 SING N N 56 N3H C19 H19A SING N N 57 N3H C16 H16 SING N N 58 N3H C16 H16A SING N N 59 N3H C16 H16B SING N N 60 N3H C1 H1 SING N N 61 # # 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 N3H SMILES ACDLabs 10.04 "O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(C3=O)CCC(C)C)c4sccc4)C" N3H SMILES_CANONICAL CACTVS 3.341 "CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(N[S](C)(=O)=O)cc3[S](=O)(=O)N2)O)c4sccc4" N3H SMILES CACTVS 3.341 "CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(N[S](C)(=O)=O)cc3[S](=O)(=O)N2)O)c4sccc4" N3H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1C(=O)C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C" N3H SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1C(=O)C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C" N3H InChI InChI 1.03 "InChI=1S/C21H23N5O6S3/c1-12(2)8-9-26-21(28)17(19(27)18(23-26)15-5-4-10-33-15)20-22-14-7-6-13(24-34(3,29)30)11-16(14)35(31,32)25-20/h4-7,10-12,24,27H,8-9H2,1-3H3,(H,22,25)" N3H InChIKey InChI 1.03 UNKTYNIAIAATDF-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 N3H "SYSTEMATIC NAME" ACDLabs 10.04 "N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide" N3H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-pyridazin-4-yl]-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N3H "Create component" 2008-02-28 RCSB N3H "Modify aromatic_flag" 2011-06-04 RCSB N3H "Modify descriptor" 2011-06-04 RCSB N3H "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id N3H _pdbx_chem_comp_synonyms.name "N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##