data_N34 # _chem_comp.id N34 _chem_comp.name ;N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro -1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H29 N5 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1, 2,4-benzothiadiazin-7-yl}methanesulfonamide ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-01 _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 511.615 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N34 _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 3CVK _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 N34 C4 C4 C 0 1 Y N N 96.435 9.159 57.871 -1.944 0.005 0.538 C4 N34 1 N34 C5 C5 C 0 1 Y N N 96.868 9.501 60.647 -4.622 -0.738 0.364 C5 N34 2 N34 C6 C6 C 0 1 Y N N 97.210 8.239 58.606 -2.440 -0.640 -0.601 C6 N34 3 N34 C7 C7 C 0 1 N N N 96.798 8.437 54.229 1.610 0.820 -0.020 C7 N34 4 N34 C8 C8 C 0 1 N N N 97.234 7.514 53.335 1.901 2.073 0.431 C8 N34 5 N34 C10 C10 C 0 1 N N N 96.049 9.628 53.707 2.722 -0.137 -0.167 C10 N34 6 N34 C13 C13 C 0 1 N N N 98.205 9.670 51.115 4.539 2.339 -1.245 C13 N34 7 N34 C15 C15 C 0 1 N N N 92.324 12.096 51.532 7.785 -1.505 0.486 C15 N34 8 N34 C17 C17 C 0 1 N N N 93.142 11.162 49.343 6.850 -2.811 2.400 C17 N34 9 N34 C20 C20 C 0 1 N N N 95.238 10.864 51.730 5.085 -0.626 -0.234 C20 N34 10 N34 C21 C21 C 0 1 N N N 92.743 10.811 50.793 6.543 -2.219 1.023 C21 N34 11 N34 O31 O31 O 0 1 N N N 96.766 7.169 62.574 -6.748 0.375 2.046 O31 N34 12 N34 S34 S34 S 0 1 N N N 97.261 8.413 63.135 -7.149 -0.043 0.748 S34 N34 13 N34 O30 O30 O 0 1 N N N 96.852 8.833 64.460 -8.362 -0.756 0.550 O30 N34 14 N34 C18 C18 C 0 1 N N N 99.030 8.297 63.228 -7.017 1.329 -0.431 C18 N34 15 N34 N26 N26 N 0 1 N N N 97.066 9.720 62.047 -5.969 -1.106 0.279 N26 N34 16 N34 C2 C2 C 0 1 Y N N 96.110 10.438 59.929 -4.143 -0.105 1.505 C2 N34 17 N34 C3 C3 C 0 1 Y N N 97.433 8.398 59.987 -3.758 -1.005 -0.694 C3 N34 18 N34 S33 S33 S 0 1 N N N 97.895 6.844 57.783 -1.298 -0.978 -1.911 S33 N34 19 N34 O28 O28 O 0 1 N N N 99.278 6.723 58.169 -0.742 -2.261 -1.655 O28 N34 20 N34 O29 O29 O 0 1 N N N 96.962 5.771 58.014 -1.946 -0.628 -3.126 O29 N34 21 N34 N23 N23 N 0 1 N N N 97.840 7.326 56.153 -0.081 0.140 -1.663 N23 N34 22 N34 C9 C9 C 0 1 N N N 96.914 8.315 55.702 0.228 0.432 -0.345 C9 N34 23 N34 N22 N22 N 0 1 N N N 96.180 9.063 56.488 -0.640 0.381 0.619 N22 N34 24 N34 C1 C1 C 0 1 Y N N 95.900 10.273 58.556 -2.820 0.266 1.598 C1 N34 25 N34 O27 O27 O 0 1 N N N 95.352 10.274 54.503 2.506 -1.323 -0.329 O27 N34 26 N34 N24 N24 N 0 1 N N N 96.100 9.877 52.341 3.983 0.333 -0.119 N24 N34 27 N34 N25 N25 N 0 1 N N N 96.878 9.122 51.450 4.283 1.631 0.029 N25 N34 28 N34 C11 C11 C 0 1 N N N 98.762 8.528 50.284 4.639 3.818 -0.781 C11 N34 29 N34 C14 C14 C 0 1 N N S 97.031 7.703 51.834 3.320 2.450 0.775 C14 N34 30 N34 C12 C12 C 0 1 N N N 98.201 7.270 50.936 3.539 3.909 0.304 C12 N34 31 N34 O32 O32 O 0 1 N N N 97.845 6.325 53.667 0.917 2.979 0.569 O32 N34 32 N34 C19 C19 C 0 1 N N N 93.926 10.120 51.508 5.392 -1.218 1.143 C19 N34 33 N34 C16 C16 C 0 1 N N N 91.551 9.838 50.742 6.144 -3.341 0.063 C16 N34 34 N34 H13 H13 H 0 1 N N N 98.146 10.614 50.554 5.475 2.007 -1.693 H13 N34 35 N34 H13A H13A H 0 0 N N N 98.820 9.948 51.984 3.708 2.203 -1.938 H13A N34 36 N34 H15 H15 H 0 1 N N N 92.224 11.885 52.607 8.605 -2.218 0.401 H15 N34 37 N34 H15A H15A H 0 0 N N N 93.089 12.872 51.380 7.566 -1.083 -0.495 H15A N34 38 N34 H15B H15B H 0 0 N N N 91.360 12.448 51.137 8.069 -0.705 1.171 H15B N34 39 N34 H17 H17 H 0 1 N N N 92.237 11.245 48.723 7.133 -2.011 3.085 H17 N34 40 N34 H17A H17A H 0 0 N N N 93.683 12.120 49.333 5.964 -3.319 2.783 H17A N34 41 N34 H17B H17B H 0 0 N N N 93.791 10.370 48.940 7.669 -3.524 2.315 H17B N34 42 N34 H20 H20 H 0 1 N N N 95.098 11.735 52.387 4.801 -1.425 -0.918 H20 N34 43 N34 H20A H20A H 0 0 N N N 95.656 11.268 50.796 5.970 -0.117 -0.616 H20A N34 44 N34 H18 H18 H 0 1 N N N 99.450 8.273 62.212 -6.023 1.770 -0.365 H18 N34 45 N34 H18A H18A H 0 0 N N N 99.427 9.169 63.768 -7.183 0.957 -1.442 H18A N34 46 N34 H18B H18B H 0 0 N N N 99.309 7.377 63.762 -7.766 2.085 -0.194 H18B N34 47 N34 HN26 HN26 H 0 0 N N N 97.905 10.260 62.120 -6.212 -1.984 -0.054 HN26 N34 48 N34 H2 H2 H 0 1 N N N 95.687 11.291 60.439 -4.815 0.098 2.326 H2 N34 49 N34 H3 H3 H 0 1 N N N 98.030 7.681 60.531 -4.123 -1.497 -1.583 H3 N34 50 N34 HN23 HN23 H 0 0 N N N 98.469 6.908 55.497 0.384 0.561 -2.403 HN23 N34 51 N34 H1 H1 H 0 1 N N N 95.322 11.006 58.013 -2.458 0.757 2.489 H1 N34 52 N34 H11 H11 H 0 1 N N N 98.441 8.608 49.235 5.621 4.023 -0.354 H11 N34 53 N34 H11A H11A H 0 0 N N N 99.862 8.529 50.261 4.425 4.497 -1.606 H11A N34 54 N34 H14 H14 H 0 1 N N N 96.140 7.078 51.677 3.489 2.354 1.847 H14 N34 55 N34 H12 H12 H 0 1 N N N 97.849 6.568 50.166 3.877 4.528 1.135 H12 N34 56 N34 H12A H12A H 0 0 N N N 98.976 6.760 51.527 2.620 4.313 -0.121 H12A N34 57 N34 HO32 HO32 H 0 0 N N N 97.986 5.810 52.881 0.036 2.719 0.265 HO32 N34 58 N34 H19 H19 H 0 1 N N N 94.177 9.241 50.896 5.675 -0.418 1.828 H19 N34 59 N34 H19A H19A H 0 0 N N N 93.548 9.961 52.529 4.506 -1.726 1.526 H19A N34 60 N34 H16 H16 H 0 1 N N N 91.222 9.606 51.766 6.964 -4.054 -0.023 H16 N34 61 N34 H16A H16A H 0 0 N N N 90.722 10.302 50.187 5.259 -3.849 0.445 H16A N34 62 N34 H16B H16B H 0 0 N N N 91.857 8.910 50.236 5.926 -2.919 -0.918 H16B N34 63 # # 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 N34 C4 C6 DOUB Y N 1 N34 C4 N22 SING N N 2 N34 C4 C1 SING Y N 3 N34 C5 N26 SING N N 4 N34 C5 C2 SING Y N 5 N34 C5 C3 DOUB Y N 6 N34 C6 C3 SING Y N 7 N34 C6 S33 SING N N 8 N34 C7 C8 DOUB N N 9 N34 C7 C10 SING N N 10 N34 C7 C9 SING N N 11 N34 C8 C14 SING N N 12 N34 C8 O32 SING N N 13 N34 C10 O27 DOUB N N 14 N34 C10 N24 SING N N 15 N34 C13 N25 SING N N 16 N34 C13 C11 SING N N 17 N34 C15 C21 SING N N 18 N34 C17 C21 SING N N 19 N34 C20 N24 SING N N 20 N34 C20 C19 SING N N 21 N34 C21 C19 SING N N 22 N34 C21 C16 SING N N 23 N34 O31 S34 DOUB N N 24 N34 S34 O30 DOUB N N 25 N34 S34 C18 SING N N 26 N34 S34 N26 SING N N 27 N34 C2 C1 DOUB Y N 28 N34 S33 O28 DOUB N N 29 N34 S33 O29 DOUB N N 30 N34 S33 N23 SING N N 31 N34 N23 C9 SING N N 32 N34 C9 N22 DOUB N N 33 N34 N24 N25 SING N N 34 N34 N25 C14 SING N N 35 N34 C11 C12 SING N N 36 N34 C14 C12 SING N N 37 N34 C13 H13 SING N N 38 N34 C13 H13A SING N N 39 N34 C15 H15 SING N N 40 N34 C15 H15A SING N N 41 N34 C15 H15B SING N N 42 N34 C17 H17 SING N N 43 N34 C17 H17A SING N N 44 N34 C17 H17B SING N N 45 N34 C20 H20 SING N N 46 N34 C20 H20A SING N N 47 N34 C18 H18 SING N N 48 N34 C18 H18A SING N N 49 N34 C18 H18B SING N N 50 N34 N26 HN26 SING N N 51 N34 C2 H2 SING N N 52 N34 C3 H3 SING N N 53 N34 N23 HN23 SING N N 54 N34 C1 H1 SING N N 55 N34 C11 H11 SING N N 56 N34 C11 H11A SING N N 57 N34 C14 H14 SING N N 58 N34 C12 H12 SING N N 59 N34 C12 H12A SING N N 60 N34 O32 HO32 SING N N 61 N34 C19 H19 SING N N 62 N34 C19 H19A SING N N 63 N34 C16 H16 SING N N 64 N34 C16 H16A SING N N 65 N34 C16 H16B SING N N 66 # # 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 N34 SMILES ACDLabs 10.04 "O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C4N(N(C3=O)CCC(C)(C)C)CCC4)C" N34 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)CCN1N2CCC[C@H]2C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O" N34 SMILES CACTVS 3.341 "CC(C)(C)CCN1N2CCC[CH]2C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O" N34 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)CCN1C(=O)C(=C([C@H]2[N@@]1CCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C" N34 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)CCN1C(=O)C(=C(C2N1CCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C" N34 InChI InChI 1.03 "InChI=1S/C21H29N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h7-8,12,15,23,27H,5-6,9-11H2,1-4H3,(H,22,24)/t15-/m0/s1" N34 InChIKey InChI 1.03 OCQGEVFPTYSQCK-HNNXBMFYSA-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 N34 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide" N34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-[(4aS,8S)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f]pyridazin-3-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 N34 "Create component" 2008-05-01 RCSB N34 "Modify aromatic_flag" 2011-06-04 RCSB N34 "Modify descriptor" 2011-06-04 RCSB N34 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id N34 _pdbx_chem_comp_synonyms.name "N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##