data_8XV # _chem_comp.id 8XV _chem_comp.name "2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl}oxy)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 F 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 2017-03-17 _chem_comp.pdbx_modified_date 2017-05-05 _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 500.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8XV _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 5PZL _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 8XV C17 C1 C 0 1 Y N N 21.732 5.830 10.824 -4.237 -0.102 -0.164 C17 8XV 1 8XV C16 C2 C 0 1 Y N N 20.650 5.030 11.242 -3.833 -1.338 0.372 C16 8XV 2 8XV C15 C3 C 0 1 N N N 20.723 4.371 12.535 -2.404 -1.668 0.405 C15 8XV 3 8XV C19 C4 C 0 1 N N N 22.989 5.275 12.908 -1.981 0.491 -0.625 C19 8XV 4 8XV C20 C5 C 0 1 Y N N 19.594 4.793 10.360 -4.789 -2.232 0.864 C20 8XV 5 8XV C21 C6 C 0 1 Y N N 19.647 5.344 9.107 -6.124 -1.894 0.821 C21 8XV 6 8XV C22 C7 C 0 1 Y N N 20.672 6.138 8.675 -6.521 -0.672 0.290 C22 8XV 7 8XV C23 C8 C 0 1 Y N N 21.717 6.390 9.542 -5.590 0.220 -0.194 C23 8XV 8 8XV C27 C9 C 0 1 N N N 22.998 8.624 13.075 -4.235 4.452 -0.671 C27 8XV 9 8XV C33 C10 C 0 1 N N N 24.944 -2.580 19.765 8.283 1.460 0.420 C33 8XV 10 8XV C1 C11 C 0 1 Y N N 22.840 1.438 16.372 2.833 -1.025 -0.179 C1 8XV 11 8XV C2 C12 C 0 1 Y N N 23.679 2.506 16.013 2.107 -0.085 0.544 C2 8XV 12 8XV C3 C13 C 0 1 Y N N 24.988 2.514 16.504 2.766 1.000 1.110 C3 8XV 13 8XV C4 C14 C 0 1 Y N N 25.443 1.505 17.342 4.130 1.137 0.953 C4 8XV 14 8XV C5 C15 C 0 1 Y N N 24.586 0.475 17.709 4.849 0.195 0.232 C5 8XV 15 8XV C6 C16 C 0 1 Y N N 23.291 0.434 17.214 4.194 -0.890 -0.336 C6 8XV 16 8XV O7 O1 O 0 1 N N N 25.046 -0.481 18.584 6.194 0.334 0.081 O7 8XV 17 8XV S8 S1 S 0 1 N N N 21.192 1.448 15.795 1.973 -2.387 -0.898 S8 8XV 18 8XV N9 N1 N 0 1 N N N 21.156 2.526 14.625 0.363 -1.995 -0.834 N9 8XV 19 8XV C10 C17 C 0 1 N N N 22.071 3.462 14.463 -0.056 -1.020 -0.089 C10 8XV 20 8XV N11 N2 N 0 1 N N N 23.200 3.572 15.249 0.729 -0.234 0.702 N11 8XV 21 8XV O12 O2 O 0 1 N N N 20.881 0.154 15.252 2.333 -2.414 -2.272 O12 8XV 22 8XV O13 O3 O 0 1 N N N 20.342 1.890 16.862 2.157 -3.490 -0.021 O13 8XV 23 8XV C14 C18 C 0 1 N N N 21.882 4.428 13.311 -1.502 -0.734 -0.101 C14 8XV 24 8XV N18 N3 N 0 1 N N N 22.862 5.974 11.691 -3.293 0.781 -0.649 N18 8XV 25 8XV F24 F1 F 0 1 N N N 18.618 5.097 8.260 -7.051 -2.754 1.295 F24 8XV 26 8XV C25 C19 C 0 1 N N N 23.910 6.986 11.413 -3.731 2.064 -1.204 C25 8XV 27 8XV C26 C20 C 0 1 N N N 23.411 8.410 11.611 -3.776 3.112 -0.091 C26 8XV 28 8XV O28 O4 O 0 1 N N N 24.011 5.401 13.585 -1.185 1.301 -1.065 O28 8XV 29 8XV O29 O5 O 0 1 N N N 19.583 3.822 12.958 -1.974 -2.844 0.911 O29 8XV 30 8XV C30 C21 C 0 1 N N N 22.949 9.995 13.691 -4.232 5.664 0.263 C30 8XV 31 8XV C31 C22 C 0 1 N N N 24.015 9.017 14.095 -5.557 5.027 -0.161 C31 8XV 32 8XV C32 C23 C 0 1 N N N 24.178 -1.550 18.964 6.801 1.474 0.692 C32 8XV 33 8XV N34 N4 N 0 1 N N N 26.234 -2.686 19.505 9.066 2.446 0.902 N34 8XV 34 8XV O35 O6 O 0 1 N N N 24.355 -3.301 20.575 8.771 0.562 -0.233 O35 8XV 35 8XV H40 H2 H 0 1 N N N 18.752 4.187 10.660 -4.483 -3.183 1.276 H40 8XV 36 8XV H41 H3 H 0 1 N N N 20.665 6.558 7.680 -7.571 -0.418 0.260 H41 8XV 37 8XV H42 H4 H 0 1 N N N 22.531 7.026 9.227 -5.911 1.167 -0.604 H42 8XV 38 8XV H47 H5 H 0 1 N N N 22.224 7.929 13.433 -3.982 4.623 -1.717 H47 8XV 39 8XV H36 H6 H 0 1 N N N 25.655 3.317 16.227 2.210 1.736 1.671 H36 8XV 40 8XV H37 H7 H 0 1 N N N 26.459 1.521 17.707 4.640 1.981 1.394 H37 8XV 41 8XV H38 H8 H 0 1 N N N 22.635 -0.380 17.485 4.751 -1.625 -0.897 H38 8XV 42 8XV H39 H9 H 0 1 N N N 23.691 4.443 15.272 0.302 0.251 1.425 H39 8XV 43 8XV H44 H11 H 0 1 N N N 24.244 6.871 10.371 -3.032 2.383 -1.977 H44 8XV 44 8XV H43 H12 H 0 1 N N N 24.758 6.812 12.092 -4.725 1.951 -1.638 H43 8XV 45 8XV H46 H13 H 0 1 N N N 24.213 9.116 11.352 -2.782 3.225 0.342 H46 8XV 46 8XV H45 H14 H 0 1 N N N 22.543 8.586 10.958 -4.475 2.793 0.682 H45 8XV 47 8XV H48 H15 H 0 1 N N N 19.722 3.416 13.806 -1.012 -2.925 0.956 H48 8XV 48 8XV H50 H16 H 0 1 N N N 23.211 10.879 13.091 -3.905 5.507 1.291 H50 8XV 49 8XV H49 H17 H 0 1 N N N 22.144 10.255 14.394 -3.978 6.632 -0.169 H49 8XV 50 8XV H51 H18 H 0 1 N N N 23.992 8.563 15.097 -6.175 5.576 -0.872 H51 8XV 51 8XV H52 H19 H 0 1 N N N 25.059 9.187 13.793 -6.101 4.451 0.588 H52 8XV 52 8XV H54 H20 H 0 1 N N N 23.355 -1.151 19.576 6.628 1.445 1.768 H54 8XV 53 8XV H53 H21 H 0 1 N N N 23.767 -2.024 18.060 6.364 2.383 0.279 H53 8XV 54 8XV H55 H22 H 0 1 N N N 26.784 -3.377 19.975 10.020 2.437 0.727 H55 8XV 55 8XV H56 H23 H 0 1 N N N 26.662 -2.075 18.839 8.675 3.164 1.424 H56 8XV 56 # 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 8XV F24 C21 SING N N 1 8XV C22 C21 SING Y N 2 8XV C22 C23 DOUB Y N 3 8XV C21 C20 DOUB Y N 4 8XV C23 C17 SING Y N 5 8XV C20 C16 SING Y N 6 8XV C17 C16 DOUB Y N 7 8XV C17 N18 SING N N 8 8XV C16 C15 SING N N 9 8XV C25 C26 SING N N 10 8XV C25 N18 SING N N 11 8XV C26 C27 SING N N 12 8XV N18 C19 SING N N 13 8XV C15 O29 SING N N 14 8XV C15 C14 DOUB N N 15 8XV C19 C14 SING N N 16 8XV C19 O28 DOUB N N 17 8XV C27 C30 SING N N 18 8XV C27 C31 SING N N 19 8XV C14 C10 SING N N 20 8XV C30 C31 SING N N 21 8XV C10 N9 DOUB N N 22 8XV C10 N11 SING N N 23 8XV N9 S8 SING N N 24 8XV N11 C2 SING N N 25 8XV O12 S8 DOUB N N 26 8XV S8 C1 SING N N 27 8XV S8 O13 DOUB N N 28 8XV C2 C1 DOUB Y N 29 8XV C2 C3 SING Y N 30 8XV C1 C6 SING Y N 31 8XV C3 C4 DOUB Y N 32 8XV C6 C5 DOUB Y N 33 8XV C4 C5 SING Y N 34 8XV C5 O7 SING N N 35 8XV O7 C32 SING N N 36 8XV C32 C33 SING N N 37 8XV N34 C33 SING N N 38 8XV C33 O35 DOUB N N 39 8XV C20 H40 SING N N 40 8XV C22 H41 SING N N 41 8XV C23 H42 SING N N 42 8XV C27 H47 SING N N 43 8XV C3 H36 SING N N 44 8XV C4 H37 SING N N 45 8XV C6 H38 SING N N 46 8XV N11 H39 SING N N 47 8XV C25 H44 SING N N 48 8XV C25 H43 SING N N 49 8XV C26 H46 SING N N 50 8XV C26 H45 SING N N 51 8XV O29 H48 SING N N 52 8XV C30 H50 SING N N 53 8XV C30 H49 SING N N 54 8XV C31 H51 SING N N 55 8XV C31 H52 SING N N 56 8XV C32 H54 SING N N 57 8XV C32 H53 SING N N 58 8XV N34 H55 SING N N 59 8XV N34 H56 SING N N 60 # 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 8XV SMILES ACDLabs 12.01 "c15c(C(O)=C(C(=O)N1CCC2CC2)C4=NS(c3cc(ccc3N4)OCC(=O)N)(=O)=O)cc(cc5)F" 8XV InChI InChI 1.03 "InChI=1S/C23H21FN4O6S/c24-13-3-6-17-15(9-13)21(30)20(23(31)28(17)8-7-12-1-2-12)22-26-16-5-4-14(34-11-19(25)29)10-18(16)35(32,33)27-22/h3-6,9-10,12,30H,1-2,7-8,11H2,(H2,25,29)(H,26,27)" 8XV InChIKey InChI 1.03 KGIYADYGSQVIFX-UHFFFAOYSA-N 8XV SMILES_CANONICAL CACTVS 3.385 "NC(=O)COc1ccc2NC(=N[S](=O)(=O)c2c1)C3=C(O)c4cc(F)ccc4N(CCC5CC5)C3=O" 8XV SMILES CACTVS 3.385 "NC(=O)COc1ccc2NC(=N[S](=O)(=O)c2c1)C3=C(O)c4cc(F)ccc4N(CCC5CC5)C3=O" 8XV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1OCC(=O)N)S(=O)(=O)N=C(N2)C3=C(c4cc(ccc4N(C3=O)CCC5CC5)F)O" 8XV SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1OCC(=O)N)S(=O)(=O)N=C(N2)C3=C(c4cc(ccc4N(C3=O)CCC5CC5)F)O" # 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 8XV "SYSTEMATIC NAME" ACDLabs 12.01 "2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl}oxy)acetamide" 8XV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[3-[1-(2-cyclopropylethyl)-6-fluoranyl-4-oxidanyl-2-oxidanylidene-quinolin-3-yl]-1,1-bis(oxidanylidene)-4H-1$l^{6},2,4-benzothiadiazin-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 8XV "Create component" 2017-03-17 RCSB 8XV "Modify synonyms" 2017-04-20 RCSB 8XV "Initial release" 2017-05-10 RCSB #