data_B42 # _chem_comp.id B42 _chem_comp.name "N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 N4 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-[3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-6H-pyridin-3-yl]-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-09 _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 538.680 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B42 _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 3GYN _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 B42 O33 O33 O 0 1 N N N 95.880 7.094 63.786 6.804 1.824 1.241 O33 B42 1 B42 S36 S36 S 0 1 N N N 96.412 8.335 64.328 7.185 0.496 0.908 S36 B42 2 B42 O32 O32 O 0 1 N N N 95.997 8.765 65.640 8.520 0.191 0.528 O32 B42 3 B42 C21 C21 C 0 1 N N N 98.185 8.238 64.426 6.601 -0.669 2.170 C21 B42 4 B42 N28 N28 N 0 1 N N N 96.248 9.644 63.218 6.286 0.137 -0.435 N28 B42 5 B42 C5 C5 C 0 1 Y N N 96.073 9.435 61.808 4.902 0.342 -0.426 C5 B42 6 B42 C2 C2 C 0 1 Y N N 95.360 10.382 61.069 4.376 1.519 0.090 C2 B42 7 B42 C3 C3 C 0 1 Y N N 96.609 8.314 61.153 4.050 -0.631 -0.938 C3 B42 8 B42 C6 C6 C 0 1 Y N N 96.426 8.150 59.773 2.690 -0.423 -0.926 C6 B42 9 B42 S35 S35 S 0 1 N N N 97.083 6.720 58.977 1.585 -1.640 -1.566 S35 B42 10 B42 O30 O30 O 0 1 N N N 98.409 6.484 59.499 1.575 -1.477 -2.977 O30 B42 11 B42 O31 O31 O 0 1 N N N 96.037 5.721 59.100 1.916 -2.864 -0.925 O31 B42 12 B42 N26 N26 N 0 1 N N N 97.157 7.259 57.375 0.076 -1.216 -1.025 N26 B42 13 B42 C9 C9 C 0 1 N N N 96.340 8.323 56.902 -0.147 -0.039 -0.531 C9 B42 14 B42 N25 N25 N 0 1 N N N 95.489 8.984 57.630 0.777 0.956 -0.406 N25 B42 15 B42 C4 C4 C 0 1 Y N N 95.704 9.087 59.017 2.158 0.753 -0.408 C4 B42 16 B42 C1 C1 C 0 1 Y N N 95.182 10.213 59.688 3.011 1.725 0.099 C1 B42 17 B42 C7 C7 C 0 1 N N N 96.549 8.645 55.473 -1.517 0.249 -0.065 C7 B42 18 B42 C10 C10 C 0 1 N N N 97.159 7.646 54.512 -2.336 1.261 -0.748 C10 B42 19 B42 O29 O29 O 0 1 N N N 97.021 6.435 54.710 -2.000 1.687 -1.836 O29 B42 20 B42 N27 N27 N 0 1 N N N 97.845 8.193 53.426 -3.461 1.714 -0.163 N27 B42 21 B42 C16 C16 C 0 1 N N N 98.551 7.316 52.487 -4.353 2.609 -0.903 C16 B42 22 B42 C14 C14 C 0 1 N N N 99.950 7.782 52.059 -4.614 3.887 -0.086 C14 B42 23 B42 C12 C12 C 0 1 N N N 100.094 7.378 50.591 -6.134 3.943 0.171 C12 B42 24 B42 C13 C13 C 0 1 N N N 97.750 7.072 51.208 -5.723 1.933 -1.115 C13 B42 25 B42 C11 C11 C 0 1 N N N 98.674 7.372 50.033 -6.594 2.469 0.050 C11 B42 26 B42 C15 C15 C 0 1 N N N 97.863 9.643 53.189 -3.800 1.321 1.205 C15 B42 27 B42 C17 C17 C 0 1 N N R 96.553 10.341 53.606 -3.451 -0.147 1.440 C17 B42 28 B42 C18 C18 C 0 1 N N N 96.795 11.873 53.522 -3.592 -0.470 2.929 C18 B42 29 B42 C8 C8 C 0 1 N N N 96.198 9.869 55.018 -2.038 -0.424 0.998 C8 B42 30 B42 O34 O34 O 0 1 N N N 95.509 10.790 55.790 -1.290 -1.327 1.656 O34 B42 31 B42 C22 C22 C 0 1 N N N 95.434 9.923 52.622 -4.410 -1.031 0.639 C22 B42 32 B42 C23 C23 C 0 1 N N N 94.057 10.472 52.982 -4.062 -2.503 0.873 C23 B42 33 B42 C24 C24 C 0 1 N N N 92.898 9.725 52.300 -5.021 -3.386 0.072 C24 B42 34 B42 C20 C20 C 0 1 N N N 91.560 10.144 52.905 -4.597 -4.850 0.206 C20 B42 35 B42 C19 C19 C 0 1 N N N 92.902 9.987 50.786 -6.443 -3.216 0.612 C19 B42 36 B42 H21 H21 H 0 1 N N N 98.608 8.218 63.411 5.535 -0.515 2.340 H21 B42 37 B42 H21A H21A H 0 0 N N N 98.571 9.115 64.967 6.770 -1.690 1.828 H21A B42 38 B42 H21B H21B H 0 0 N N N 98.473 7.321 64.961 7.145 -0.502 3.099 H21B B42 39 B42 HN28 HN28 H 0 0 N N N 95.435 10.145 63.516 6.719 -0.215 -1.228 HN28 B42 40 B42 H2 H2 H 0 1 N N N 94.944 11.248 61.563 5.037 2.276 0.484 H2 B42 41 B42 H3 H3 H 0 1 N N N 97.164 7.576 61.714 4.455 -1.547 -1.343 H3 B42 42 B42 HN25 HN25 H 0 0 N N N 94.691 9.414 57.209 0.454 1.865 -0.308 HN25 B42 43 B42 H1 H1 H 0 1 N N N 94.636 10.958 59.128 2.606 2.642 0.502 H1 B42 44 B42 H16 H16 H 0 1 N N N 98.668 6.395 53.077 -3.911 2.865 -1.865 H16 B42 45 B42 H14 H14 H 0 1 N N N 100.049 8.872 52.174 -4.077 3.841 0.861 H14 B42 46 B42 H14A H14A H 0 0 N N N 100.734 7.326 52.681 -4.298 4.763 -0.652 H14A B42 47 B42 H12 H12 H 0 1 N N N 100.726 8.096 50.047 -6.338 4.325 1.171 H12 B42 48 B42 H12A H12A H 0 0 N N N 100.579 6.396 50.484 -6.626 4.561 -0.580 H12A B42 49 B42 H13 H13 H 0 1 N N N 97.409 6.027 51.166 -6.149 2.225 -2.075 H13 B42 50 B42 H13A H13A H 0 0 N N N 96.859 7.717 51.177 -5.627 0.849 -1.055 H13A B42 51 B42 H11 H11 H 0 1 N N N 98.430 8.349 49.591 -6.387 1.923 0.971 H11 B42 52 B42 H11A H11A H 0 0 N N N 98.563 6.619 49.238 -7.653 2.414 -0.203 H11A B42 53 B42 H15 H15 H 0 1 N N N 98.687 10.078 53.774 -3.243 1.941 1.907 H15 B42 54 B42 H15A H15A H 0 0 N N N 97.990 9.799 52.107 -4.868 1.468 1.367 H15A B42 55 B42 H18 H18 H 0 1 N N N 96.852 12.292 54.537 -4.618 -0.284 3.245 H18 B42 56 B42 H18A H18A H 0 0 N N N 97.739 12.066 52.992 -3.343 -1.517 3.099 H18A B42 57 B42 H18B H18B H 0 0 N N N 95.965 12.346 52.977 -2.915 0.162 3.503 H18B B42 58 B42 HO34 HO34 H 0 0 N N N 95.351 10.426 56.653 -0.374 -1.433 1.366 HO34 B42 59 B42 H22 H22 H 0 1 N N N 95.700 10.300 51.624 -5.433 -0.844 0.963 H22 B42 60 B42 H22A H22A H 0 0 N N N 95.363 8.826 52.662 -4.317 -0.800 -0.422 H22A B42 61 B42 H23 H23 H 0 1 N N N 93.927 10.383 54.071 -3.039 -2.690 0.549 H23 B42 62 B42 H23A H23A H 0 0 N N N 94.022 11.514 52.633 -4.155 -2.734 1.934 H23A B42 63 B42 H24 H24 H 0 1 N N N 93.037 8.647 52.469 -4.993 -3.095 -0.978 H24 B42 64 B42 H20 H20 H 0 1 N N N 91.665 10.245 53.995 -4.625 -5.142 1.256 H20 B42 65 B42 H20A H20A H 0 0 N N N 91.250 11.108 52.476 -5.280 -5.480 -0.364 H20A B42 66 B42 H20B H20B H 0 0 N N N 90.801 9.381 52.679 -3.584 -4.972 -0.178 H20B B42 67 B42 H19 H19 H 0 1 N N N 92.903 11.071 50.601 -6.745 -2.173 0.516 H19 B42 68 B42 H19A H19A H 0 0 N N N 93.801 9.538 50.339 -7.125 -3.845 0.041 H19A B42 69 B42 H19B H19B H 0 0 N N N 92.005 9.539 50.334 -6.470 -3.507 1.661 H19B B42 70 # # 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 B42 O33 S36 DOUB N N 1 B42 N28 S36 SING N N 2 B42 S36 C21 SING N N 3 B42 S36 O32 DOUB N N 4 B42 C21 H21 SING N N 5 B42 C21 H21A SING N N 6 B42 C21 H21B SING N N 7 B42 C5 N28 SING N N 8 B42 N28 HN28 SING N N 9 B42 C2 C5 DOUB Y N 10 B42 C3 C5 SING Y N 11 B42 C1 C2 SING Y N 12 B42 C2 H2 SING N N 13 B42 C6 C3 DOUB Y N 14 B42 C3 H3 SING N N 15 B42 S35 C6 SING N N 16 B42 C4 C6 SING Y N 17 B42 N26 S35 SING N N 18 B42 S35 O31 DOUB N N 19 B42 S35 O30 DOUB N N 20 B42 C9 N26 DOUB N N 21 B42 C7 C9 SING N N 22 B42 C9 N25 SING N N 23 B42 N25 C4 SING N N 24 B42 N25 HN25 SING N N 25 B42 C4 C1 DOUB Y N 26 B42 C1 H1 SING N N 27 B42 C10 C7 SING N N 28 B42 C8 C7 DOUB N N 29 B42 N27 C10 SING N N 30 B42 C10 O29 DOUB N N 31 B42 C16 N27 SING N N 32 B42 C15 N27 SING N N 33 B42 C13 C16 SING N N 34 B42 C14 C16 SING N N 35 B42 C16 H16 SING N N 36 B42 C12 C14 SING N N 37 B42 C14 H14 SING N N 38 B42 C14 H14A SING N N 39 B42 C11 C12 SING N N 40 B42 C12 H12 SING N N 41 B42 C12 H12A SING N N 42 B42 C11 C13 SING N N 43 B42 C13 H13 SING N N 44 B42 C13 H13A SING N N 45 B42 C11 H11 SING N N 46 B42 C11 H11A SING N N 47 B42 C15 C17 SING N N 48 B42 C15 H15 SING N N 49 B42 C15 H15A SING N N 50 B42 C22 C17 SING N N 51 B42 C18 C17 SING N N 52 B42 C17 C8 SING N N 53 B42 C18 H18 SING N N 54 B42 C18 H18A SING N N 55 B42 C18 H18B SING N N 56 B42 C8 O34 SING N N 57 B42 O34 HO34 SING N N 58 B42 C22 C23 SING N N 59 B42 C22 H22 SING N N 60 B42 C22 H22A SING N N 61 B42 C24 C23 SING N N 62 B42 C23 H23 SING N N 63 B42 C23 H23A SING N N 64 B42 C19 C24 SING N N 65 B42 C24 C20 SING N N 66 B42 C24 H24 SING N N 67 B42 C20 H20 SING N N 68 B42 C20 H20A SING N N 69 B42 C20 H20B SING N N 70 B42 C19 H19 SING N N 71 B42 C19 H19A SING N N 72 B42 C19 H19B SING N N 73 # # 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 B42 SMILES ACDLabs 10.04 "O=S(=O)(Nc1ccc2c(c1)S(=O)(=O)N=C(N2)C3=C(O)C(C)(CCC(C)C)CN(C3=O)C4CCCC4)C" B42 SMILES_CANONICAL CACTVS 3.341 "CC(C)CC[C@]1(C)CN(C2CCCC2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3" B42 SMILES CACTVS 3.341 "CC(C)CC[C]1(C)CN(C2CCCC2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3" B42 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CC[C@@]1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)c3cc(ccc3N2)NS(=O)(=O)C)C4CCCC4)C" B42 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CCC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)c3cc(ccc3N2)NS(=O)(=O)C)C4CCCC4)C" B42 InChI InChI 1.03 "InChI=1S/C24H34N4O6S2/c1-15(2)11-12-24(3)14-28(17-7-5-6-8-17)23(30)20(21(24)29)22-25-18-10-9-16(26-35(4,31)32)13-19(18)36(33,34)27-22/h9-10,13,15,17,26,29H,5-8,11-12,14H2,1-4H3,(H,25,27)/t24-/m1/s1" B42 InChIKey InChI 1.03 TXEOLWVIZKSKML-XMMPIXPASA-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 B42 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide" B42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-6H-pyridin-3-yl]-1,1-dioxo-4H-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 B42 "Create component" 2009-04-09 RCSB B42 "Modify aromatic_flag" 2011-06-04 RCSB B42 "Modify descriptor" 2011-06-04 RCSB B42 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B42 _pdbx_chem_comp_synonyms.name "N-[3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-6H-pyridin-3-yl]-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##