data_N35 # _chem_comp.id N35 _chem_comp.name "N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-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 H28 N6 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-{3-[5-Hydroxy-2-(3-methyl-butyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydro-pyridazin-4-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-15 _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 524.614 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N35 _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 3E51 _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 N35 C4 C4 C 0 1 Y N N 95.257 8.948 59.171 -1.994 0.034 0.573 C4 N35 1 N35 C5 C5 C 0 1 Y N N 95.899 9.318 61.886 -4.734 -0.458 0.486 C5 N35 2 N35 C6 C6 C 0 1 Y N N 96.090 8.042 59.834 -2.511 -1.037 -0.167 C6 N35 3 N35 C7 C7 C 0 1 N N N 95.557 8.481 55.532 1.658 0.156 0.082 C7 N35 4 N35 C8 C8 C 0 1 N N N 96.162 7.707 54.602 2.087 1.471 -0.098 C8 N35 5 N35 C10 C10 C 0 1 N N N 96.312 8.273 53.215 3.441 1.795 0.148 C10 N35 6 N35 C13 C13 C 0 1 N N N 98.475 7.493 50.343 5.274 5.091 -0.154 C13 N35 7 N35 C15 C15 C 0 1 N N N 97.369 8.331 50.974 5.254 3.587 0.190 C15 N35 8 N35 C17 C17 C 0 1 N N N 91.235 10.385 54.387 7.272 -3.691 -0.844 C17 N35 9 N35 C20 C20 C 0 1 N N N 94.236 11.249 53.358 4.856 -1.455 1.150 C20 N35 10 N35 C21 C21 C 0 1 N N N 92.001 9.882 53.160 6.530 -3.141 0.376 C21 N35 11 N35 O32 O32 O 0 1 N N N 95.950 7.028 63.750 -6.781 1.515 1.196 O32 N35 12 N35 S35 S35 S 0 1 N N N 96.405 8.258 64.342 -7.165 0.557 0.219 S35 N35 13 N35 O31 O31 O 0 1 N N N 95.929 8.629 65.664 -8.449 -0.052 0.256 O31 N35 14 N35 C18 C18 C 0 1 N N N 98.177 8.178 64.506 -6.796 1.166 -1.449 C18 N35 15 N35 N27 N27 N 0 1 N N N 96.187 9.569 63.267 -6.111 -0.700 0.443 N27 N35 16 N35 C2 C2 C 0 1 Y N N 95.064 10.221 61.235 -4.236 0.604 1.233 C2 N35 17 N35 C3 C3 C 0 1 Y N N 96.434 8.213 61.191 -3.859 -1.282 -0.217 C3 N35 18 N35 S34 S34 S 0 1 N N N 96.707 6.662 58.934 -1.357 -2.068 -1.026 S34 N35 19 N35 O29 O29 O 0 1 N N N 98.109 6.580 59.250 -0.986 -3.109 -0.132 O29 N35 20 N35 O30 O30 O 0 1 N N N 95.810 5.548 59.171 -1.891 -2.296 -2.323 O30 N35 21 N35 N24 N24 N 0 1 N N N 96.560 7.162 57.320 -0.020 -1.084 -1.211 N24 N35 22 N35 C9 C9 C 0 1 N N N 95.643 8.195 56.974 0.256 -0.216 -0.166 C9 N35 23 N35 N22 N22 N 0 1 N N N 94.895 8.838 57.827 -0.659 0.284 0.605 N22 N35 24 N35 C1 C1 C 0 1 Y N N 94.751 10.047 59.892 -2.882 0.853 1.280 C1 N35 25 N35 C11 C11 C 0 1 N N N 94.745 9.641 55.098 2.601 -0.818 0.501 C11 N35 26 N35 O28 O28 O 0 1 N N N 94.040 10.228 55.920 2.256 -1.976 0.666 O28 N35 27 N35 N26 N26 N 0 1 N N N 94.900 10.032 53.783 3.880 -0.453 0.716 N26 N35 28 N35 C19 C19 C 0 1 N N N 92.958 10.935 52.577 5.510 -2.095 -0.077 C19 N35 29 N35 C16 C16 C 0 1 N N N 91.018 9.390 52.092 5.805 -4.284 1.089 C16 N35 30 N35 N23 N23 N 0 1 N N N 95.683 9.374 52.881 4.284 0.874 0.539 N23 N35 31 N35 O33 O33 O 0 1 N N N 96.543 6.404 54.835 1.217 2.425 -0.503 O33 N35 32 N35 N25 N25 N 0 1 N N N 97.063 7.674 52.242 3.881 3.108 -0.028 N25 N35 33 N35 C14 C14 C 0 1 N N N 98.046 6.622 52.484 3.048 4.243 -0.463 C14 N35 34 N35 C12 C12 C 0 1 N N N 99.208 6.991 51.572 4.045 5.251 -1.087 C12 N35 35 N35 H13 H13 H 0 1 N N N 98.077 6.671 49.730 5.156 5.694 0.746 H13 N35 36 N35 H13A H13A H 0 0 N N N 99.112 8.050 49.640 6.193 5.355 -0.678 H13A N35 37 N35 H15 H15 H 0 1 N N N 97.706 9.365 51.139 5.942 3.049 -0.462 H15 N35 38 N35 H15A H15A H 0 0 N N N 96.484 8.395 50.324 5.537 3.441 1.232 H15A N35 39 N35 H17 H17 H 0 1 N N N 91.931 10.506 55.230 7.788 -2.877 -1.352 H17 N35 40 N35 H17A H17A H 0 0 N N N 90.768 11.354 54.156 7.998 -4.437 -0.521 H17A N35 41 N35 H17B H17B H 0 0 N N N 90.456 9.657 54.656 6.558 -4.151 -1.527 H17B N35 42 N35 H20 H20 H 0 1 N N N 93.975 11.842 54.247 5.621 -0.977 1.761 H20 N35 43 N35 H20A H20A H 0 0 N N N 94.918 11.810 52.702 4.352 -2.224 1.735 H20A N35 44 N35 H21 H21 H 0 1 N N N 92.630 9.043 53.493 7.244 -2.682 1.059 H21 N35 45 N35 H18 H18 H 0 1 N N N 98.638 8.162 63.507 -5.758 1.493 -1.495 H18 N35 46 N35 H18A H18A H 0 0 N N N 98.534 9.059 65.060 -6.958 0.366 -2.172 H18A N35 47 N35 H18B H18B H 0 0 N N N 98.454 7.264 65.052 -7.452 2.005 -1.683 H18B N35 48 N35 HN27 HN27 H 0 0 N N N 97.042 10.087 63.283 -6.448 -1.604 0.544 HN27 N35 49 N35 H2 H2 H 0 1 N N N 94.657 11.062 61.777 -4.917 1.239 1.780 H2 N35 50 N35 H3 H3 H 0 1 N N N 97.092 7.514 61.687 -4.239 -2.109 -0.798 H3 N35 51 N35 HN24 HN24 H 0 0 N N N 97.118 6.731 56.611 0.534 -1.118 -2.007 HN24 N35 52 N35 H1 H1 H 0 1 N N N 94.112 10.763 59.396 -2.506 1.681 1.862 H1 N35 53 N35 H19 H19 H 0 1 N N N 92.391 11.875 52.505 4.745 -2.573 -0.689 H19 N35 54 N35 H19A H19A H 0 0 N N N 93.307 10.503 51.627 6.015 -1.325 -0.662 H19A N35 55 N35 H16 H16 H 0 1 N N N 90.020 9.272 52.538 5.276 -3.892 1.958 H16 N35 56 N35 H16A H16A H 0 0 N N N 90.969 10.123 51.273 5.090 -4.744 0.406 H16A N35 57 N35 H16B H16B H 0 0 N N N 91.360 8.422 51.698 6.531 -5.030 1.412 H16B N35 58 N35 HO33 HO33 H 0 0 N N N 96.631 5.946 54.007 0.337 2.088 -0.719 HO33 N35 59 N35 H14 H14 H 0 1 N N N 98.356 6.598 53.539 2.322 3.917 -1.208 H14 N35 60 N35 H14A H14A H 0 0 N N N 97.649 5.617 52.276 2.540 4.691 0.391 H14A N35 61 N35 H12 H12 H 0 1 N N N 99.853 6.129 51.349 3.651 6.266 -1.045 H12 N35 62 N35 H12A H12A H 0 0 N N N 99.903 7.724 52.008 4.293 4.972 -2.111 H12A N35 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 N35 C4 C6 DOUB Y N 1 N35 C4 N22 SING N N 2 N35 C4 C1 SING Y N 3 N35 C5 N27 SING N N 4 N35 C5 C2 SING Y N 5 N35 C5 C3 DOUB Y N 6 N35 C6 C3 SING Y N 7 N35 C6 S34 SING N N 8 N35 C7 C8 DOUB N N 9 N35 C7 C9 SING N N 10 N35 C7 C11 SING N N 11 N35 C8 C10 SING N N 12 N35 C8 O33 SING N N 13 N35 C10 N23 DOUB N N 14 N35 C10 N25 SING N N 15 N35 C13 C15 SING N N 16 N35 C13 C12 SING N N 17 N35 C15 N25 SING N N 18 N35 C17 C21 SING N N 19 N35 C20 N26 SING N N 20 N35 C20 C19 SING N N 21 N35 C21 C19 SING N N 22 N35 C21 C16 SING N N 23 N35 O32 S35 DOUB N N 24 N35 S35 O31 DOUB N N 25 N35 S35 C18 SING N N 26 N35 S35 N27 SING N N 27 N35 C2 C1 DOUB Y N 28 N35 S34 O29 DOUB N N 29 N35 S34 O30 DOUB N N 30 N35 S34 N24 SING N N 31 N35 N24 C9 SING N N 32 N35 C9 N22 DOUB N N 33 N35 C11 O28 DOUB N N 34 N35 C11 N26 SING N N 35 N35 N26 N23 SING N N 36 N35 N25 C14 SING N N 37 N35 C14 C12 SING N N 38 N35 C13 H13 SING N N 39 N35 C13 H13A SING N N 40 N35 C15 H15 SING N N 41 N35 C15 H15A SING N N 42 N35 C17 H17 SING N N 43 N35 C17 H17A SING N N 44 N35 C17 H17B SING N N 45 N35 C20 H20 SING N N 46 N35 C20 H20A SING N N 47 N35 C21 H21 SING N N 48 N35 C18 H18 SING N N 49 N35 C18 H18A SING N N 50 N35 C18 H18B SING N N 51 N35 N27 HN27 SING N N 52 N35 C2 H2 SING N N 53 N35 C3 H3 SING N N 54 N35 N24 HN24 SING N N 55 N35 C1 H1 SING N N 56 N35 C19 H19 SING N N 57 N35 C19 H19A SING N N 58 N35 C16 H16 SING N N 59 N35 C16 H16A SING N N 60 N35 C16 H16B SING N N 61 N35 O33 HO33 SING N N 62 N35 C14 H14 SING N N 63 N35 C14 H14A SING N N 64 N35 C12 H12 SING N N 65 N35 C12 H12A 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 N35 SMILES ACDLabs 10.04 "O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(C3=O)CCC(C)C)N4CCCC4)C" N35 SMILES_CANONICAL CACTVS 3.341 "CC(C)CCN1N=C(N2CCCC2)C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O" N35 SMILES CACTVS 3.341 "CC(C)CCN1N=C(N2CCCC2)C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O" N35 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1C(=O)C(=C(C(=N1)N2CCCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C" N35 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1C(=O)C(=C(C(=N1)N2CCCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C" N35 InChI InChI 1.03 "InChI=1S/C21H28N6O6S2/c1-13(2)8-11-27-21(29)17(18(28)20(23-27)26-9-4-5-10-26)19-22-15-7-6-14(24-34(3,30)31)12-16(15)35(32,33)25-19/h6-7,12-13,24,28H,4-5,8-11H2,1-3H3,(H,22,25)" N35 InChIKey InChI 1.03 QUWPELVBLLLYGL-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 N35 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide" N35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-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 N35 "Create component" 2008-08-15 RCSB N35 "Modify aromatic_flag" 2011-06-04 RCSB N35 "Modify descriptor" 2011-06-04 RCSB N35 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id N35 _pdbx_chem_comp_synonyms.name "N-{3-[5-Hydroxy-2-(3-methyl-butyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydro-pyridazin-4-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##