data_77Z # _chem_comp.id 77Z _chem_comp.name "2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 486.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 77Z _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 3HHK _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 77Z O55 O55 O 0 1 N N N 74.171 45.863 2.456 7.946 0.287 -0.886 O55 77Z 1 77Z C51 C51 C 0 1 N N N 74.678 45.058 1.683 7.520 1.377 -0.569 C51 77Z 2 77Z N54 N54 N 0 1 N N N 75.032 43.828 2.046 8.328 2.455 -0.611 N54 77Z 3 77Z C50 C50 C 0 1 N N N 74.842 45.431 0.229 6.085 1.528 -0.135 C50 77Z 4 77Z O49 O49 O 0 1 N N N 75.625 44.466 -0.484 5.437 0.255 -0.180 O49 77Z 5 77Z C19 C19 C 0 1 Y N N 75.801 44.625 -1.841 4.128 0.214 0.185 C19 77Z 6 77Z C18 C18 C 0 1 Y N N 76.609 43.716 -2.504 3.478 1.376 0.578 C18 77Z 7 77Z C20 C20 C 0 1 Y N N 75.215 45.674 -2.571 3.434 -0.987 0.160 C20 77Z 8 77Z C14 C14 C 0 1 Y N N 75.443 45.780 -3.925 2.108 -1.025 0.536 C14 77Z 9 77Z S15 S15 S 0 1 N N N 74.753 47.045 -4.813 1.223 -2.555 0.485 S15 77Z 10 77Z O21 O21 O 0 1 N N N 75.496 48.264 -4.511 1.946 -3.473 1.294 O21 77Z 11 77Z O22 O22 O 0 1 N N N 73.335 47.140 -4.463 0.900 -2.796 -0.878 O22 77Z 12 77Z N16 N16 N 0 1 N N N 74.939 46.692 -6.463 -0.213 -2.243 1.274 N16 77Z 13 77Z C13 C13 C 0 1 Y N N 76.234 44.905 -4.563 1.456 0.129 0.948 C13 77Z 14 77Z C17 C17 C 0 1 Y N N 76.809 43.876 -3.867 2.153 1.336 0.956 C17 77Z 15 77Z N12 N12 N 0 1 N N N 76.463 44.944 -5.891 0.127 0.118 1.373 N12 77Z 16 77Z C11 C11 C 0 1 N N R 76.157 46.020 -6.820 -0.825 -0.927 1.004 C11 77Z 17 77Z C9 C9 C 0 1 N N S 75.924 45.551 -8.200 -1.160 -0.813 -0.485 C9 77Z 18 77Z C8 C8 C 0 1 N N N 76.524 44.325 -8.750 -1.792 0.527 -0.760 C8 77Z 19 77Z O24 O24 O 0 1 N N N 77.232 43.629 -7.976 -1.079 1.469 -1.034 O24 77Z 20 77Z C10 C10 C 0 1 N N N 75.092 46.378 -9.083 -2.139 -1.904 -0.871 C10 77Z 21 77Z O23 O23 O 0 1 N N N 74.534 47.530 -8.657 -1.772 -2.921 -1.420 O23 77Z 22 77Z C4 C4 C 0 1 Y N N 74.866 45.896 -10.454 -3.555 -1.670 -0.546 C4 77Z 23 77Z C5 C5 C 0 1 Y N N 74.066 46.616 -11.327 -4.436 -2.725 -0.320 C5 77Z 24 77Z C6 C6 C 0 1 Y N N 73.884 46.106 -12.607 -5.753 -2.456 -0.011 C6 77Z 25 77Z C3 C3 C 0 1 Y N N 75.514 44.645 -10.885 -4.007 -0.339 -0.467 C3 77Z 26 77Z C2 C2 C 0 1 Y N N 75.289 44.222 -12.133 -5.334 -0.091 -0.150 C2 77Z 27 77Z C1 C1 C 0 1 Y N N 74.502 44.912 -12.987 -6.197 -1.146 0.075 C1 77Z 28 77Z N7 N7 N 0 1 N N N 76.309 43.947 -10.034 -3.121 0.709 -0.711 N7 77Z 29 77Z C33 C33 C 0 1 N N N 76.932 42.707 -10.508 -3.660 2.055 -0.924 C33 77Z 30 77Z C34 C34 C 0 1 N N N 78.219 43.081 -11.291 -3.761 2.781 0.419 C34 77Z 31 77Z C37 C37 C 0 1 N N N 79.242 44.017 -10.614 -4.325 4.186 0.197 C37 77Z 32 77Z C44 C44 C 0 1 N N N 79.918 43.391 -9.396 -4.543 4.867 1.550 C44 77Z 33 77Z C40 C40 C 0 1 N N N 80.346 44.499 -11.559 -3.336 5.007 -0.633 C40 77Z 34 77Z HN54 HN54 H 0 0 N N N 74.851 43.699 3.021 9.250 2.359 -0.895 HN54 77Z 35 77Z HN5A HN5A H 0 0 N N N 75.420 43.137 1.436 7.987 3.327 -0.358 HN5A 77Z 36 77Z H50 H50 H 0 1 N N N 73.846 45.489 -0.235 6.052 1.916 0.883 H50 77Z 37 77Z H50A H50A H 0 0 N N N 75.363 46.399 0.180 5.573 2.219 -0.804 H50A 77Z 38 77Z H18 H18 H 0 1 N N N 77.074 42.900 -1.971 4.013 2.314 0.589 H18 77Z 39 77Z H20 H20 H 0 1 N N N 74.587 46.396 -2.070 3.933 -1.892 -0.154 H20 77Z 40 77Z HN16 HN16 H 0 0 N N N 74.179 46.099 -6.731 -0.620 -2.887 1.875 HN16 77Z 41 77Z H17 H17 H 0 1 N N N 77.435 43.170 -4.393 1.653 2.243 1.262 H17 77Z 42 77Z HN12 HN12 H 0 0 N N N 77.455 44.843 -5.964 -0.180 0.840 1.943 HN12 77Z 43 77Z H11 H11 H 0 1 N N N 77.040 46.674 -6.767 -1.735 -0.818 1.594 H11 77Z 44 77Z H9 H9 H 0 1 N N N 75.943 44.709 -7.493 -0.248 -0.915 -1.074 H9 77Z 45 77Z H5 H5 H 0 1 N N N 73.600 47.542 -11.023 -4.090 -3.746 -0.387 H5 77Z 46 77Z H6 H6 H 0 1 N N N 73.261 46.636 -13.312 -6.441 -3.270 0.165 H6 77Z 47 77Z H2 H2 H 0 1 N N N 75.749 43.304 -12.468 -5.693 0.925 -0.079 H2 77Z 48 77Z H1 H1 H 0 1 N N N 74.347 44.532 -13.986 -7.230 -0.948 0.321 H1 77Z 49 77Z H33 H33 H 0 1 N N N 77.187 42.065 -9.652 -2.999 2.610 -1.589 H33 77Z 50 77Z H33A H33A H 0 0 N N N 76.237 42.158 -11.160 -4.650 1.982 -1.373 H33A 77Z 51 77Z H34 H34 H 0 1 N N N 78.745 42.138 -11.500 -4.423 2.225 1.084 H34 77Z 52 77Z H34A H34A H 0 0 N N N 77.858 43.649 -12.161 -2.771 2.853 0.869 H34A 77Z 53 77Z H37 H37 H 0 1 N N N 78.630 44.875 -10.298 -5.275 4.117 -0.332 H37 77Z 54 77Z H44 H44 H 0 1 N N N 80.987 43.240 -9.606 -3.593 4.936 2.080 H44 77Z 55 77Z H44A H44A H 0 0 N N N 79.805 44.060 -8.530 -4.944 5.868 1.392 H44A 77Z 56 77Z H44B H44B H 0 0 N N N 79.448 42.421 -9.174 -5.247 4.283 2.142 H44B 77Z 57 77Z H40 H40 H 0 1 N N N 79.936 44.615 -12.573 -2.386 5.076 -0.104 H40 77Z 58 77Z H40A H40A H 0 0 N N N 80.733 45.467 -11.207 -3.180 4.522 -1.597 H40A 77Z 59 77Z H40B H40B H 0 0 N N N 81.162 43.762 -11.575 -3.737 6.008 -0.791 H40B 77Z 60 # 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 77Z C51 O55 DOUB N N 1 77Z C50 C51 SING N N 2 77Z C51 N54 SING N N 3 77Z N54 HN54 SING N N 4 77Z N54 HN5A SING N N 5 77Z O49 C50 SING N N 6 77Z C50 H50 SING N N 7 77Z C50 H50A SING N N 8 77Z C19 O49 SING N N 9 77Z C20 C19 DOUB Y N 10 77Z C18 C19 SING Y N 11 77Z C17 C18 DOUB Y N 12 77Z C18 H18 SING N N 13 77Z C14 C20 SING Y N 14 77Z C20 H20 SING N N 15 77Z S15 C14 SING N N 16 77Z C13 C14 DOUB Y N 17 77Z N16 S15 SING N N 18 77Z S15 O21 DOUB N N 19 77Z S15 O22 DOUB N N 20 77Z C11 N16 SING N N 21 77Z N16 HN16 SING N N 22 77Z N12 C13 SING N N 23 77Z C13 C17 SING Y N 24 77Z C17 H17 SING N N 25 77Z C11 N12 SING N N 26 77Z N12 HN12 SING N N 27 77Z C9 C11 SING N N 28 77Z C11 H11 SING N N 29 77Z C10 C9 SING N N 30 77Z C8 C9 SING N N 31 77Z C9 H9 SING N N 32 77Z N7 C8 SING N N 33 77Z C8 O24 DOUB N N 34 77Z C4 C10 SING N N 35 77Z C10 O23 DOUB N N 36 77Z C5 C4 DOUB Y N 37 77Z C3 C4 SING Y N 38 77Z C6 C5 SING Y N 39 77Z C5 H5 SING N N 40 77Z C1 C6 DOUB Y N 41 77Z C6 H6 SING N N 42 77Z C2 C3 DOUB Y N 43 77Z C3 N7 SING N N 44 77Z C1 C2 SING Y N 45 77Z C2 H2 SING N N 46 77Z C1 H1 SING N N 47 77Z C33 N7 SING N N 48 77Z C34 C33 SING N N 49 77Z C33 H33 SING N N 50 77Z C33 H33A SING N N 51 77Z C34 C37 SING N N 52 77Z C34 H34 SING N N 53 77Z C34 H34A SING N N 54 77Z C40 C37 SING N N 55 77Z C37 C44 SING N N 56 77Z C37 H37 SING N N 57 77Z C44 H44 SING N N 58 77Z C44 H44A SING N N 59 77Z C44 H44B SING N N 60 77Z C40 H40 SING N N 61 77Z C40 H40A SING N N 62 77Z C40 H40B SING N N 63 # 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 77Z SMILES ACDLabs 10.04 "O=C2c1ccccc1N(C(=O)C2C4Nc3c(cc(OCC(=O)N)cc3)S(=O)(=O)N4)CCC(C)C" 77Z SMILES_CANONICAL CACTVS 3.341 "CC(C)CCN1C(=O)[C@@H]([C@@H]2Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)C(=O)c4ccccc14" 77Z SMILES CACTVS 3.341 "CC(C)CCN1C(=O)[CH]([CH]2Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)C(=O)c4ccccc14" 77Z SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1c2ccccc2C(=O)C(C1=O)[C@@H]3Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N" 77Z SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1c2ccccc2C(=O)C(C1=O)C3Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N" 77Z InChI InChI 1.03 "InChI=1S/C23H26N4O6S/c1-13(2)9-10-27-17-6-4-3-5-15(17)21(29)20(23(27)30)22-25-16-8-7-14(33-12-19(24)28)11-18(16)34(31,32)26-22/h3-8,11,13,20,22,25-26H,9-10,12H2,1-2H3,(H2,24,28)/t20-,22-/m1/s1" 77Z InChIKey InChI 1.03 BIRTVLIYTDXUDJ-IFMALSPDSA-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 77Z "SYSTEMATIC NAME" ACDLabs 10.04 "2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide" 77Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(3R)-3-[1-(3-methylbutyl)-2,4-dioxo-quinolin-3-yl]-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazin-7-yl]oxy]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 77Z "Create component" 2009-05-18 RCSB 77Z "Modify aromatic_flag" 2011-06-04 RCSB 77Z "Modify descriptor" 2011-06-04 RCSB #