data_NQ5 # _chem_comp.id NQ5 _chem_comp.name "2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H33 N3 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-11 _chem_comp.pdbx_modified_date 2019-12-27 _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 535.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQ5 _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 6TNS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NQ5 N1 N1 N 0 1 Y N N -12.468 -29.209 23.699 -5.219 -0.695 0.618 N1 NQ5 1 NQ5 C4 C1 C 0 1 Y N N -10.286 -30.288 22.343 -2.568 0.029 0.697 C4 NQ5 2 NQ5 C5 C2 C 0 1 Y N N -10.121 -29.791 23.634 -2.949 -1.271 0.348 C5 NQ5 3 NQ5 C6 C3 C 0 1 Y N N -11.249 -29.263 24.257 -4.302 -1.595 0.320 C6 NQ5 4 NQ5 C7 C4 C 0 1 Y N N -12.603 -29.693 22.475 -4.898 0.542 0.954 C7 NQ5 5 NQ5 C8 C5 C 0 1 N N N -14.804 -28.807 22.385 -7.226 0.960 1.183 C8 NQ5 6 NQ5 C10 C6 C 0 1 Y N N -8.312 -29.022 25.224 -2.313 -3.583 -0.336 C10 NQ5 7 NQ5 C13 C7 C 0 1 N N N -4.982 -30.206 26.210 0.762 -5.431 -1.013 C13 NQ5 8 NQ5 C15 C8 C 0 1 Y N N -6.793 -31.247 24.602 0.380 -2.912 -0.274 C15 NQ5 9 NQ5 C17 C9 C 0 1 N N R -5.180 -34.245 23.194 3.554 -1.076 0.088 C17 NQ5 10 NQ5 C20 C10 C 0 1 N N N -3.902 -35.971 24.260 5.573 -1.788 1.161 C20 NQ5 11 NQ5 C21 C11 C 0 1 N N N -1.566 -33.930 22.109 5.752 1.935 0.622 C21 NQ5 12 NQ5 C22 C12 C 0 1 N N N -0.710 -34.969 21.335 7.274 2.170 0.628 C22 NQ5 13 NQ5 C24 C13 C 0 1 Y N N -8.045 -31.111 24.037 -0.573 -1.957 0.041 C24 NQ5 14 NQ5 O2 O1 O 0 1 N N N -12.165 -32.622 18.852 -0.866 2.081 0.816 O2 NQ5 15 NQ5 S S1 S 0 1 N N N -11.482 -32.436 20.096 -1.933 3.006 0.656 S NQ5 16 NQ5 O1 O2 O 0 1 N N N -10.062 -32.601 20.151 -1.890 4.287 1.269 O1 NQ5 17 NQ5 C2 C14 C 0 1 N N N -12.210 -33.507 21.316 -2.390 3.152 -1.094 C2 NQ5 18 NQ5 C1 C15 C 0 1 N N N -13.742 -33.405 21.331 -1.257 3.835 -1.862 C1 NQ5 19 NQ5 O O3 O 0 1 N N N -14.171 -34.037 20.143 -1.617 3.950 -3.240 O NQ5 20 NQ5 C C16 C 0 1 N N N -15.440 -33.569 19.710 -0.622 4.578 -4.050 C NQ5 21 NQ5 N N2 N 0 1 N N N -11.796 -30.908 20.519 -3.231 2.259 1.361 N NQ5 22 NQ5 C3 C17 C 0 1 Y N N -11.547 -30.277 21.764 -3.562 0.946 1.005 C3 NQ5 23 NQ5 O3 O4 O 0 1 N N N -13.763 -29.578 21.792 -5.879 1.432 1.253 O3 NQ5 24 NQ5 C9 C18 C 0 1 Y N N -8.824 -29.983 24.340 -1.925 -2.290 0.011 C9 NQ5 25 NQ5 C14 C19 C 0 1 Y N N -6.284 -30.281 25.464 -0.014 -4.194 -0.624 C14 NQ5 26 NQ5 O4 O5 O 0 1 N N N -5.013 -28.942 26.882 -0.185 -6.310 -1.645 O4 NQ5 27 NQ5 C12 C20 C 0 1 N N N -6.286 -28.314 26.741 -1.454 -5.981 -1.051 C12 NQ5 28 NQ5 C11 C21 C 0 1 Y N N -7.040 -29.169 25.779 -1.359 -4.527 -0.649 C11 NQ5 29 NQ5 O5 O6 O 0 1 N N N -5.989 -32.346 24.395 1.700 -2.589 -0.251 O5 NQ5 30 NQ5 C16 C22 C 0 1 N N N -6.352 -33.320 23.411 2.034 -1.250 0.119 C16 NQ5 31 NQ5 O6 O7 O 0 1 N N N -4.987 -35.032 24.370 4.150 -1.905 1.090 O6 NQ5 32 NQ5 C19 C23 C 0 1 N N N -2.621 -35.260 23.908 5.947 -0.332 1.451 C19 NQ5 33 NQ5 N2 N3 N 0 1 N N N -2.806 -34.509 22.655 5.369 0.533 0.412 N2 NQ5 34 NQ5 C18 C24 C 0 1 N N N -3.891 -33.529 22.840 3.907 0.387 0.367 C18 NQ5 35 NQ5 C23 C25 C 0 1 N N N -1.723 -33.277 20.734 5.736 2.783 -0.663 C23 NQ5 36 NQ5 O7 O8 O 0 1 N N N -0.593 -34.035 20.235 6.985 3.327 -0.183 O7 NQ5 37 NQ5 H1 H1 H 0 1 N N N -9.440 -30.679 21.797 -1.526 0.311 0.729 H1 NQ5 38 NQ5 H2 H2 H 0 1 N N N -11.135 -28.871 25.257 -4.605 -2.596 0.050 H2 NQ5 39 NQ5 H3 H3 H 0 1 N N N -15.681 -28.802 21.721 -7.439 0.618 0.170 H3 NQ5 40 NQ5 H4 H4 H 0 1 N N N -15.081 -29.248 23.354 -7.358 0.133 1.881 H4 NQ5 41 NQ5 H5 H5 H 0 1 N N N -14.454 -27.775 22.538 -7.909 1.768 1.445 H5 NQ5 42 NQ5 H6 H6 H 0 1 N N N -8.909 -28.159 25.478 -3.361 -3.845 -0.357 H6 NQ5 43 NQ5 H7 H7 H 0 1 N N N -4.905 -31.028 26.936 1.559 -5.174 -1.709 H7 NQ5 44 NQ5 H8 H8 H 0 1 N N N -5.431 -34.914 22.357 3.933 -1.362 -0.893 H8 NQ5 45 NQ5 H9 H9 H 0 1 N N N -4.136 -36.704 23.474 5.951 -2.427 1.960 H9 NQ5 46 NQ5 H10 H10 H 0 1 N N N -3.775 -36.491 25.221 6.012 -2.095 0.212 H10 NQ5 47 NQ5 H11 H11 H 0 1 N N N -0.984 -33.328 22.823 5.232 2.398 1.461 H11 NQ5 48 NQ5 H12 H12 H 0 1 N N N -1.245 -35.897 21.084 7.680 2.411 1.611 H12 NQ5 49 NQ5 H13 H13 H 0 1 N N N 0.246 -35.217 21.820 7.842 1.397 0.110 H13 NQ5 50 NQ5 H14 H14 H 0 1 N N N -8.423 -31.868 23.366 -0.268 -0.956 0.311 H14 NQ5 51 NQ5 H15 H15 H 0 1 N N N -11.926 -34.546 21.092 -2.563 2.159 -1.508 H15 NQ5 52 NQ5 H16 H16 H 0 1 N N N -11.826 -33.228 22.308 -3.299 3.746 -1.183 H16 NQ5 53 NQ5 H17 H17 H 0 1 N N N -14.058 -32.351 21.342 -1.084 4.828 -1.447 H17 NQ5 54 NQ5 H18 H18 H 0 1 N N N -14.154 -33.920 22.211 -0.347 3.241 -1.773 H18 NQ5 55 NQ5 H19 H19 H 0 1 N N N -15.728 -34.090 18.785 -0.971 4.628 -5.082 H19 NQ5 56 NQ5 H20 H20 H 0 1 N N N -16.189 -33.767 20.490 -0.436 5.587 -3.681 H20 NQ5 57 NQ5 H21 H21 H 0 1 N N N -15.386 -32.487 19.519 0.301 3.999 -4.006 H21 NQ5 58 NQ5 H22 H22 H 0 1 N N N -11.300 -30.354 19.851 -3.762 2.731 2.022 H22 NQ5 59 NQ5 H23 H23 H 0 1 N N N -6.171 -27.295 26.343 -2.256 -6.120 -1.776 H23 NQ5 60 NQ5 H24 H24 H 0 1 N N N -6.606 -32.816 22.467 1.666 -1.048 1.124 H24 NQ5 61 NQ5 H25 H25 H 0 1 N N N -7.219 -33.897 23.763 1.575 -0.554 -0.583 H25 NQ5 62 NQ5 H26 H26 H 0 1 N N N -1.816 -35.998 23.778 5.554 -0.043 2.426 H26 NQ5 63 NQ5 H27 H27 H 0 1 N N N -2.354 -34.564 24.717 7.032 -0.228 1.451 H27 NQ5 64 NQ5 H29 H29 H 0 1 N N N -3.623 -32.838 23.653 3.503 1.016 -0.426 H29 NQ5 65 NQ5 H30 H30 H 0 1 N N N -4.033 -32.962 21.908 3.481 0.688 1.324 H30 NQ5 66 NQ5 H31 H31 H 0 1 N N N -1.566 -32.188 20.735 5.833 2.199 -1.579 H31 NQ5 67 NQ5 H32 H32 H 0 1 N N N -2.674 -33.510 20.234 4.923 3.508 -0.704 H32 NQ5 68 NQ5 H28 H28 H 0 1 N N N -6.805 -28.273 27.710 -1.630 -6.602 -0.173 H28 NQ5 69 NQ5 H33 H33 H 0 1 N N N -4.133 -30.252 25.512 1.179 -5.905 -0.124 H33 NQ5 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 NQ5 O2 S DOUB N N 1 NQ5 C O SING N N 2 NQ5 S O1 DOUB N N 3 NQ5 S N SING N N 4 NQ5 S C2 SING N N 5 NQ5 O C1 SING N N 6 NQ5 O7 C23 SING N N 7 NQ5 O7 C22 SING N N 8 NQ5 N C3 SING N N 9 NQ5 C23 C21 SING N N 10 NQ5 C2 C1 SING N N 11 NQ5 C22 C21 SING N N 12 NQ5 C3 C4 DOUB Y N 13 NQ5 C3 C7 SING Y N 14 NQ5 O3 C8 SING N N 15 NQ5 O3 C7 SING N N 16 NQ5 C21 N2 SING N N 17 NQ5 C4 C5 SING Y N 18 NQ5 C7 N1 DOUB Y N 19 NQ5 N2 C18 SING N N 20 NQ5 N2 C19 SING N N 21 NQ5 C18 C17 SING N N 22 NQ5 C17 C16 SING N N 23 NQ5 C17 O6 SING N N 24 NQ5 C16 O5 SING N N 25 NQ5 C5 C6 DOUB Y N 26 NQ5 C5 C9 SING N N 27 NQ5 N1 C6 SING Y N 28 NQ5 C19 C20 SING N N 29 NQ5 C24 C9 SING Y N 30 NQ5 C24 C15 DOUB Y N 31 NQ5 C20 O6 SING N N 32 NQ5 C9 C10 DOUB Y N 33 NQ5 O5 C15 SING N N 34 NQ5 C15 C14 SING Y N 35 NQ5 C10 C11 SING Y N 36 NQ5 C14 C11 DOUB Y N 37 NQ5 C14 C13 SING N N 38 NQ5 C11 C12 SING N N 39 NQ5 C13 O4 SING N N 40 NQ5 C12 O4 SING N N 41 NQ5 C4 H1 SING N N 42 NQ5 C6 H2 SING N N 43 NQ5 C8 H3 SING N N 44 NQ5 C8 H4 SING N N 45 NQ5 C8 H5 SING N N 46 NQ5 C10 H6 SING N N 47 NQ5 C13 H7 SING N N 48 NQ5 C17 H8 SING N N 49 NQ5 C20 H9 SING N N 50 NQ5 C20 H10 SING N N 51 NQ5 C21 H11 SING N N 52 NQ5 C22 H12 SING N N 53 NQ5 C22 H13 SING N N 54 NQ5 C24 H14 SING N N 55 NQ5 C2 H15 SING N N 56 NQ5 C2 H16 SING N N 57 NQ5 C1 H17 SING N N 58 NQ5 C1 H18 SING N N 59 NQ5 C H19 SING N N 60 NQ5 C H20 SING N N 61 NQ5 C H21 SING N N 62 NQ5 N H22 SING N N 63 NQ5 C12 H23 SING N N 64 NQ5 C16 H24 SING N N 65 NQ5 C16 H25 SING N N 66 NQ5 C19 H26 SING N N 67 NQ5 C19 H27 SING N N 68 NQ5 C18 H29 SING N N 69 NQ5 C18 H30 SING N N 70 NQ5 C23 H31 SING N N 71 NQ5 C23 H32 SING N N 72 NQ5 C12 H28 SING N N 73 NQ5 C13 H33 SING N N 74 # # 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 NQ5 InChI InChI 1.03 "InChI=1S/C25H33N3O8S/c1-31-5-6-37(29,30)27-23-8-18(10-26-25(23)32-2)17-7-19-12-33-16-22(19)24(9-17)36-15-21-11-28(3-4-35-21)20-13-34-14-20/h7-10,20-21,27H,3-6,11-16H2,1-2H3/t21-/m1/s1" NQ5 InChIKey InChI 1.03 ZWPJBXLFZFLGMV-OAQYLSRUSA-N NQ5 SMILES_CANONICAL CACTVS 3.385 "COCC[S](=O)(=O)Nc1cc(cnc1OC)c2cc3COCc3c(OC[C@H]4CN(CCO4)C5COC5)c2" NQ5 SMILES CACTVS 3.385 "COCC[S](=O)(=O)Nc1cc(cnc1OC)c2cc3COCc3c(OC[CH]4CN(CCO4)C5COC5)c2" NQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCCS(=O)(=O)Nc1cc(cnc1OC)c2cc3c(c(c2)OC[C@H]4CN(CCO4)C5COC5)COC3" NQ5 SMILES "OpenEye OEToolkits" 2.0.7 "COCCS(=O)(=O)Nc1cc(cnc1OC)c2cc3c(c(c2)OCC4CN(CCO4)C5COC5)COC3" # _pdbx_chem_comp_identifier.comp_id NQ5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NQ5 "Create component" 2019-12-11 PDBE NQ5 "Initial release" 2020-01-01 RCSB ##