data_Q5V # _chem_comp.id Q5V _chem_comp.name "N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H24 F3 N3 O8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-24 _chem_comp.pdbx_modified_date 2019-12-13 _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 639.620 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q5V _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 6UF0 _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 Q5V C19 C1 C 0 1 Y N N -11.075 -27.059 -9.744 -4.461 -0.923 1.133 C19 Q5V 1 Q5V C21 C2 C 0 1 Y N N -16.226 -29.487 -13.009 5.551 -0.759 -0.177 C21 Q5V 2 Q5V C18 C3 C 0 1 Y N N -11.940 -27.575 -8.793 -5.455 -1.818 0.788 C18 Q5V 3 Q5V C17 C4 C 0 1 Y N N -12.278 -26.806 -7.669 -6.598 -1.368 0.143 C17 Q5V 4 Q5V C16 C5 C 0 1 Y N N -11.740 -25.526 -7.520 -6.740 -0.021 -0.154 C16 Q5V 5 Q5V C14 C6 C 0 1 Y N N -10.552 -25.796 -9.538 -4.605 0.420 0.836 C14 Q5V 6 Q5V C12 C7 C 0 1 N N N -12.240 -22.233 -11.973 -1.679 3.859 -0.777 C12 Q5V 7 Q5V C26 C8 C 0 1 N N N -14.367 -27.792 -7.141 -8.726 -1.714 -0.860 C26 Q5V 8 Q5V O3 O1 O 0 1 N N N -8.472 -26.066 -11.134 -2.617 0.964 2.350 O3 Q5V 9 Q5V S1 S1 S 0 1 N N N -9.481 -25.077 -10.796 -3.335 1.559 1.277 S1 Q5V 10 Q5V N2 N1 N 0 1 N N N -10.651 -24.278 -11.978 -2.284 1.641 -0.000 N2 Q5V 11 Q5V C11 C9 C 0 1 N N N -10.819 -22.822 -12.027 -2.498 2.626 -1.063 C11 Q5V 12 Q5V O1 O2 O 0 1 N N N -13.184 -22.634 -11.259 -1.717 4.901 -1.622 O1 Q5V 13 Q5V O2 O3 O 0 1 N N N -12.472 -21.256 -12.695 -0.987 3.908 0.212 O2 Q5V 14 Q5V C2 C10 C 0 1 Y N N -11.561 -25.050 -12.918 -1.200 0.775 -0.064 C2 Q5V 15 Q5V N1 N2 N 0 1 Y N N -12.851 -25.227 -12.623 -0.089 1.059 0.586 N1 Q5V 16 Q5V C1 C11 C 0 1 Y N N -13.712 -25.935 -13.376 0.978 0.270 0.562 C1 Q5V 17 Q5V C5 C12 C 0 1 Y N N -13.252 -26.512 -14.547 0.994 -0.900 -0.145 C5 Q5V 18 Q5V N3 N3 N 0 1 N N N -14.074 -27.409 -15.363 2.133 -1.712 -0.152 N3 Q5V 19 Q5V C10 C13 C 0 1 N N N -14.539 -27.050 -16.681 2.346 -2.684 0.924 C10 Q5V 20 Q5V C13 C14 C 0 1 N N N -15.868 -26.405 -16.905 3.026 -1.993 2.107 C13 Q5V 21 Q5V F1 F1 F 0 1 N N N -16.861 -26.563 -15.998 2.212 -0.954 2.572 F1 Q5V 22 Q5V F2 F2 F 0 1 N N N -15.569 -25.106 -17.097 3.230 -2.921 3.135 F2 Q5V 23 Q5V F3 F3 F 0 1 N N N -16.263 -26.985 -18.029 4.258 -1.472 1.698 F3 Q5V 24 Q5V S2 S2 S 0 1 N N N -14.133 -29.148 -14.738 3.240 -1.576 -1.376 S2 Q5V 25 Q5V O5 O4 O 0 1 N N N -12.842 -29.750 -14.467 2.545 -1.022 -2.485 O5 Q5V 26 Q5V C20 C15 C 0 1 Y N N -14.854 -29.391 -13.092 4.424 -0.370 -0.877 C20 Q5V 27 Q5V C22 C16 C 0 1 Y N N -16.808 -29.660 -11.761 6.481 0.185 0.215 C22 Q5V 28 Q5V C23 C17 C 0 1 Y N N -16.005 -29.764 -10.640 6.285 1.522 -0.098 C23 Q5V 29 Q5V O7 O5 O 0 1 N N N -16.647 -29.941 -9.403 7.199 2.452 0.286 O7 Q5V 30 Q5V C27 C18 C 0 1 N N N -17.218 -28.759 -8.873 6.932 3.809 -0.071 C27 Q5V 31 Q5V C24 C19 C 0 1 Y N N -14.624 -29.642 -10.744 5.156 1.908 -0.805 C24 Q5V 32 Q5V C25 C20 C 0 1 Y N N -14.023 -29.469 -11.986 4.224 0.962 -1.186 C25 Q5V 33 Q5V O6 O6 O 0 1 N N N -14.832 -29.867 -15.792 3.930 -2.817 -1.433 O6 Q5V 34 Q5V C4 C21 C 0 1 Y N N -11.883 -26.365 -14.902 -0.161 -1.273 -0.868 C4 Q5V 35 Q5V C3 C22 C 0 1 Y N N -11.044 -25.601 -14.100 -1.288 -0.414 -0.820 C3 Q5V 36 Q5V C9 C23 C 0 1 Y N N -9.704 -25.441 -14.419 -2.447 -0.761 -1.528 C9 Q5V 37 Q5V C8 C24 C 0 1 Y N N -9.228 -26.037 -15.575 -2.473 -1.917 -2.249 C8 Q5V 38 Q5V C7 C25 C 0 1 Y N N -10.053 -26.775 -16.388 -1.365 -2.760 -2.295 C7 Q5V 39 Q5V C6 C26 C 0 1 Y N N -11.378 -26.944 -16.060 -0.224 -2.455 -1.615 C6 Q5V 40 Q5V C15 C27 C 0 1 Y N N -10.869 -25.021 -8.461 -5.743 0.870 0.193 C15 Q5V 41 Q5V O8 O7 O 0 1 N N N -13.137 -27.306 -6.671 -7.577 -2.247 -0.198 O8 Q5V 42 Q5V O4 O8 O 0 1 N N N -8.561 -24.089 -10.256 -3.954 2.835 1.369 O4 Q5V 43 Q5V H1 H1 H 0 1 N N N -10.816 -27.629 -10.624 -3.573 -1.271 1.639 H1 Q5V 44 Q5V H2 H2 H 0 1 N N N -16.837 -29.429 -13.898 5.703 -1.800 0.067 H2 Q5V 45 Q5V H3 H3 H 0 1 N N N -12.353 -28.565 -8.916 -5.342 -2.867 1.020 H3 Q5V 46 Q5V H4 H4 H 0 1 N N N -12.008 -24.928 -6.662 -7.629 0.331 -0.657 H4 Q5V 47 Q5V H5 H5 H 0 1 N N N -14.965 -28.159 -6.294 -8.421 -1.239 -1.793 H5 Q5V 48 Q5V H6 H6 H 0 1 N N N -14.911 -26.983 -7.650 -9.428 -2.519 -1.075 H6 Q5V 49 Q5V H7 H7 H 0 1 N N N -14.190 -28.616 -7.848 -9.206 -0.975 -0.217 H7 Q5V 50 Q5V H8 H8 H 0 1 N N N -10.264 -22.405 -11.174 -3.554 2.894 -1.103 H8 Q5V 51 Q5V H9 H9 H 0 1 N N N -10.362 -22.476 -12.966 -2.194 2.201 -2.019 H9 Q5V 52 Q5V H10 H10 H 0 1 N N N -13.948 -22.089 -11.407 -1.175 5.669 -1.397 H10 Q5V 53 Q5V H11 H11 H 0 1 N N N -14.742 -26.051 -13.073 1.858 0.561 1.116 H11 Q5V 54 Q5V H12 H12 H 0 1 N N N -14.545 -27.980 -17.269 1.386 -3.089 1.242 H12 Q5V 55 Q5V H13 H13 H 0 1 N N N -13.789 -26.360 -17.095 2.980 -3.493 0.562 H13 Q5V 56 Q5V H14 H14 H 0 1 N N N -17.882 -29.713 -11.666 7.359 -0.119 0.766 H14 Q5V 57 Q5V H15 H15 H 0 1 N N N -17.698 -28.983 -7.909 7.737 4.446 0.295 H15 Q5V 58 Q5V H16 H16 H 0 1 N N N -16.430 -28.006 -8.724 6.867 3.894 -1.156 H16 Q5V 59 Q5V H17 H17 H 0 1 N N N -17.970 -28.369 -9.575 5.989 4.124 0.375 H17 Q5V 60 Q5V H18 H18 H 0 1 N N N -14.014 -29.682 -9.854 5.001 2.949 -1.050 H18 Q5V 61 Q5V H19 H19 H 0 1 N N N -12.950 -29.398 -12.085 3.342 1.263 -1.732 H19 Q5V 62 Q5V H20 H20 H 0 1 N N N -9.048 -24.866 -13.782 -3.314 -0.117 -1.501 H20 Q5V 63 Q5V H21 H21 H 0 1 N N N -8.188 -25.919 -15.842 -3.367 -2.183 -2.794 H21 Q5V 64 Q5V H22 H22 H 0 1 N N N -9.660 -27.224 -17.288 -1.414 -3.672 -2.872 H22 Q5V 65 Q5V H23 H23 H 0 1 N N N -12.024 -27.525 -16.701 0.628 -3.117 -1.659 H23 Q5V 66 Q5V H24 H24 H 0 1 N N N -10.447 -24.033 -8.348 -5.853 1.920 -0.038 H24 Q5V 67 # # 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 Q5V F3 C13 SING N N 1 Q5V F2 C13 SING N N 2 Q5V C13 C10 SING N N 3 Q5V C13 F1 SING N N 4 Q5V C10 N3 SING N N 5 Q5V C7 C6 DOUB Y N 6 Q5V C7 C8 SING Y N 7 Q5V C6 C4 SING Y N 8 Q5V O6 S2 DOUB N N 9 Q5V C8 C9 DOUB Y N 10 Q5V N3 S2 SING N N 11 Q5V N3 C5 SING N N 12 Q5V C4 C5 DOUB Y N 13 Q5V C4 C3 SING Y N 14 Q5V S2 O5 DOUB N N 15 Q5V S2 C20 SING N N 16 Q5V C5 C1 SING Y N 17 Q5V C9 C3 SING Y N 18 Q5V C3 C2 DOUB Y N 19 Q5V C1 N1 DOUB Y N 20 Q5V C20 C21 DOUB Y N 21 Q5V C20 C25 SING Y N 22 Q5V C21 C22 SING Y N 23 Q5V C2 N1 SING Y N 24 Q5V C2 N2 SING N N 25 Q5V O2 C12 DOUB N N 26 Q5V C11 N2 SING N N 27 Q5V C11 C12 SING N N 28 Q5V C25 C24 DOUB Y N 29 Q5V N2 S1 SING N N 30 Q5V C12 O1 SING N N 31 Q5V C22 C23 DOUB Y N 32 Q5V O3 S1 DOUB N N 33 Q5V S1 O4 DOUB N N 34 Q5V S1 C14 SING N N 35 Q5V C24 C23 SING Y N 36 Q5V C23 O7 SING N N 37 Q5V C19 C14 DOUB Y N 38 Q5V C19 C18 SING Y N 39 Q5V C14 C15 SING Y N 40 Q5V O7 C27 SING N N 41 Q5V C18 C17 DOUB Y N 42 Q5V C15 C16 DOUB Y N 43 Q5V C17 C16 SING Y N 44 Q5V C17 O8 SING N N 45 Q5V C26 O8 SING N N 46 Q5V C19 H1 SING N N 47 Q5V C21 H2 SING N N 48 Q5V C18 H3 SING N N 49 Q5V C16 H4 SING N N 50 Q5V C26 H5 SING N N 51 Q5V C26 H6 SING N N 52 Q5V C26 H7 SING N N 53 Q5V C11 H8 SING N N 54 Q5V C11 H9 SING N N 55 Q5V O1 H10 SING N N 56 Q5V C1 H11 SING N N 57 Q5V C10 H12 SING N N 58 Q5V C10 H13 SING N N 59 Q5V C22 H14 SING N N 60 Q5V C27 H15 SING N N 61 Q5V C27 H16 SING N N 62 Q5V C27 H17 SING N N 63 Q5V C24 H18 SING N N 64 Q5V C25 H19 SING N N 65 Q5V C9 H20 SING N N 66 Q5V C8 H21 SING N N 67 Q5V C7 H22 SING N N 68 Q5V C6 H23 SING N N 69 Q5V C15 H24 SING N N 70 # # 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 Q5V SMILES ACDLabs 12.01 "c1c(ccc(c1)OC)S(=O)(=O)N(CC(O)=O)c3ncc(N(S(=O)(c2ccc(OC)cc2)=O)CC(F)(F)F)c4c3cccc4" Q5V InChI InChI 1.03 "InChI=1S/C27H24F3N3O8S2/c1-40-18-7-11-20(12-8-18)42(36,37)32(16-25(34)35)26-23-6-4-3-5-22(23)24(15-31-26)33(17-27(28,29)30)43(38,39)21-13-9-19(41-2)10-14-21/h3-15H,16-17H2,1-2H3,(H,34,35)" Q5V InChIKey InChI 1.03 UVJKKKIWFDQRIO-UHFFFAOYSA-N Q5V SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ncc(N(CC(F)(F)F)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24" Q5V SMILES CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ncc(N(CC(F)(F)F)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24" Q5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2c3ccccc3c(cn2)N(CC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC" Q5V SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2c3ccccc3c(cn2)N(CC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC" # # 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 Q5V "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine" Q5V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-[2,2,2-tris(fluoranyl)ethyl]amino]isoquinolin-1-yl]amino]ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q5V "Create component" 2019-09-24 RCSB Q5V "Initial release" 2019-12-18 RCSB ##