data_NQ2 # _chem_comp.id NQ2 _chem_comp.name "~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H35 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-10 _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 505.627 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQ2 _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 6TNR _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 NQ2 N1 N1 N 0 1 N N N -12.107 -31.161 20.414 4.594 2.156 -0.488 N1 NQ2 1 NQ2 C4 C1 C 0 1 Y N N -10.564 -30.890 22.329 3.248 0.161 -0.250 C4 NQ2 2 NQ2 C5 C2 C 0 1 Y N N -11.801 -30.678 21.722 4.449 0.829 -0.066 C5 NQ2 3 NQ2 C6 C3 C 0 1 N N N -12.427 -33.760 21.080 3.004 3.363 1.396 C6 NQ2 4 NQ2 C7 C4 C 0 1 Y N N -8.969 -30.423 24.211 1.888 -1.923 0.020 C7 NQ2 5 NQ2 C8 C5 C 0 1 Y N N -8.515 -29.427 25.083 1.801 -3.243 0.460 C8 NQ2 6 NQ2 C10 C6 C 0 1 N N N -6.571 -28.635 26.656 0.219 -5.353 0.671 C10 NQ2 7 NQ2 C13 C7 C 0 1 Y N N -6.879 -31.612 24.536 -0.397 -2.026 -0.721 C13 NQ2 8 NQ2 C15 C8 C 0 1 N N N -5.543 -35.012 23.872 -2.636 0.407 -2.346 C15 NQ2 9 NQ2 C17 C9 C 0 1 N N N -3.519 -35.785 20.717 -4.406 1.355 0.840 C17 NQ2 10 NQ2 C20 C10 C 0 1 N N N -3.742 -33.728 22.749 -5.002 0.676 -1.912 C20 NQ2 11 NQ2 C21 C11 C 0 1 N N N -1.476 -34.553 19.661 -6.846 1.440 1.380 C21 NQ2 12 NQ2 C22 C12 C 0 1 N N N -0.587 -35.738 19.994 -6.567 2.465 2.481 C22 NQ2 13 NQ2 C24 C13 C 0 1 Y N N -8.136 -31.522 23.944 0.784 -1.315 -0.571 C24 NQ2 14 NQ2 O2 O1 O 0 1 N N N -10.343 -32.811 19.882 3.815 4.422 -0.915 O2 NQ2 15 NQ2 S S1 S 0 1 N N N -11.762 -32.657 19.890 3.315 3.202 -0.384 S NQ2 16 NQ2 O1 O2 O 0 1 N N N -12.483 -32.844 18.668 2.246 2.512 -1.017 O1 NQ2 17 NQ2 C1 C14 C 0 1 Y N N -12.760 -29.900 22.404 5.512 0.161 0.545 C1 NQ2 18 NQ2 O O3 O 0 1 N N N -13.885 -29.604 21.708 6.692 0.806 0.730 O NQ2 19 NQ2 C C15 C 0 1 N N N -14.788 -28.645 22.272 7.742 0.070 1.361 C NQ2 20 NQ2 C3 C16 C 0 1 Y N N -10.308 -30.314 23.576 3.153 -1.165 0.188 C3 NQ2 21 NQ2 C2 C17 C 0 1 Y N N -11.351 -29.615 24.179 4.259 -1.762 0.783 C2 NQ2 22 NQ2 N N2 N 0 1 Y N N -12.549 -29.409 23.619 5.383 -1.092 0.946 N NQ2 23 NQ2 C12 C18 C 0 1 Y N N -6.434 -30.596 25.384 -0.475 -3.338 -0.282 C12 NQ2 24 NQ2 C11 C19 C 0 1 N N N -5.131 -30.404 26.104 -1.591 -4.356 -0.300 C11 NQ2 25 NQ2 O3 O4 O 0 1 N N N -5.228 -29.116 26.711 -0.962 -5.636 -0.101 O3 NQ2 26 NQ2 C9 C20 C 0 1 Y N N -7.255 -29.511 25.665 0.624 -3.943 0.308 C9 NQ2 27 NQ2 O4 O5 O 0 1 N N N -6.030 -32.685 24.387 -1.477 -1.436 -1.297 O4 NQ2 28 NQ2 C14 C21 C 0 1 N N N -6.556 -33.879 23.761 -1.325 -0.082 -1.726 C14 NQ2 29 NQ2 N2 N3 N 0 1 N N N -4.434 -35.014 22.890 -3.682 0.441 -1.315 N2 NQ2 30 NQ2 C19 C22 C 0 1 N N N -2.443 -33.882 21.961 -6.080 0.561 -0.832 C19 NQ2 31 NQ2 C18 C23 C 0 1 N N N -2.727 -34.459 20.577 -5.807 1.591 0.267 C18 NQ2 32 NQ2 O5 O6 O 0 1 N N N -1.968 -34.775 18.324 -6.771 0.122 1.926 O5 NQ2 33 NQ2 C23 C24 C 0 1 N N N -0.660 -33.267 19.668 -8.245 1.676 0.806 C23 NQ2 34 NQ2 C16 C25 C 0 1 N N N -4.785 -35.549 21.559 -3.377 1.447 -0.289 C16 NQ2 35 NQ2 H1 H1 H 0 1 N N N -11.644 -30.540 19.782 5.445 2.464 -0.837 H1 NQ2 36 NQ2 H2 H2 H 0 1 N N N -9.812 -31.493 21.841 2.407 0.652 -0.715 H2 NQ2 37 NQ2 H3 H3 H 0 1 N N N -11.891 -33.639 22.033 2.168 4.042 1.559 H3 NQ2 38 NQ2 H4 H4 H 0 1 N N N -13.494 -33.539 21.229 2.765 2.384 1.812 H4 NQ2 39 NQ2 H5 H5 H 0 1 N N N -12.313 -34.795 20.725 3.894 3.758 1.886 H5 NQ2 40 NQ2 H6 H6 H 0 1 N N N -9.151 -28.583 25.307 2.657 -3.717 0.919 H6 NQ2 41 NQ2 H7 H7 H 0 1 N N N -6.593 -27.586 26.325 -0.003 -5.417 1.736 H7 NQ2 42 NQ2 H8 H8 H 0 1 N N N -7.052 -28.718 27.642 1.015 -6.051 0.409 H8 NQ2 43 NQ2 H9 H9 H 0 1 N N N -6.090 -35.960 23.759 -2.494 1.408 -2.753 H9 NQ2 44 NQ2 H10 H10 H 0 1 N N N -5.098 -34.963 24.877 -2.935 -0.271 -3.145 H10 NQ2 45 NQ2 H11 H11 H 0 1 N N N -3.806 -36.146 19.718 -4.189 2.112 1.593 H11 NQ2 46 NQ2 H12 H12 H 0 1 N N N -2.887 -36.538 21.211 -4.360 0.366 1.294 H12 NQ2 47 NQ2 H13 H13 H 0 1 N N N -3.510 -33.334 23.749 -5.031 1.674 -2.349 H13 NQ2 48 NQ2 H14 H14 H 0 1 N N N -4.400 -33.023 22.221 -5.186 -0.066 -2.689 H14 NQ2 49 NQ2 H15 H15 H 0 1 N N N -0.182 -35.619 21.010 -7.307 2.357 3.274 H15 NQ2 50 NQ2 H16 H16 H 0 1 N N N -1.177 -36.665 19.940 -5.570 2.297 2.889 H16 NQ2 51 NQ2 H17 H17 H 0 1 N N N 0.242 -35.788 19.273 -6.624 3.470 2.064 H17 NQ2 52 NQ2 H18 H18 H 0 1 N N N -8.472 -32.301 23.276 0.847 -0.293 -0.913 H18 NQ2 53 NQ2 H19 H19 H 0 1 N N N -15.647 -28.510 21.599 7.420 -0.243 2.354 H19 NQ2 54 NQ2 H20 H20 H 0 1 N N N -15.141 -29.005 23.250 7.980 -0.809 0.762 H20 NQ2 55 NQ2 H21 H21 H 0 1 N N N -14.269 -27.684 22.401 8.627 0.701 1.447 H21 NQ2 56 NQ2 H22 H22 H 0 1 N N N -11.181 -29.212 25.166 4.194 -2.785 1.125 H22 NQ2 57 NQ2 H23 H23 H 0 1 N N N -4.994 -31.182 26.869 -2.297 -4.155 0.507 H23 NQ2 58 NQ2 H24 H24 H 0 1 N N N -4.290 -30.435 25.396 -2.103 -4.335 -1.262 H24 NQ2 59 NQ2 H25 H25 H 0 1 N N N -6.760 -33.675 22.700 -0.529 -0.023 -2.468 H25 NQ2 60 NQ2 H26 H26 H 0 1 N N N -7.489 -34.173 24.264 -1.071 0.544 -0.871 H26 NQ2 61 NQ2 H28 H28 H 0 1 N N N -1.767 -34.559 22.504 -7.059 0.750 -1.273 H28 NQ2 62 NQ2 H29 H29 H 0 1 N N N -1.966 -32.897 21.852 -6.061 -0.442 -0.405 H29 NQ2 63 NQ2 H30 H30 H 0 1 N N N -3.409 -33.751 20.084 -5.865 2.596 -0.152 H30 NQ2 64 NQ2 H31 H31 H 0 1 N N N -2.480 -35.575 18.303 -6.938 -0.581 1.282 H31 NQ2 65 NQ2 H32 H32 H 0 1 N N N -0.276 -33.081 20.682 -8.302 2.681 0.390 H32 NQ2 66 NQ2 H33 H33 H 0 1 N N N 0.183 -33.364 18.969 -8.444 0.946 0.022 H33 NQ2 67 NQ2 H34 H34 H 0 1 N N N -1.298 -32.426 19.358 -8.985 1.568 1.599 H34 NQ2 68 NQ2 H35 H35 H 0 1 N N N -5.435 -34.829 21.040 -3.413 2.442 -0.734 H35 NQ2 69 NQ2 H36 H36 H 0 1 N N N -5.320 -36.502 21.682 -2.380 1.266 0.113 H36 NQ2 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 NQ2 O5 C21 SING N N 1 NQ2 O1 S DOUB N N 2 NQ2 C21 C23 SING N N 3 NQ2 C21 C22 SING N N 4 NQ2 C21 C18 SING N N 5 NQ2 O2 S DOUB N N 6 NQ2 S N1 SING N N 7 NQ2 S C6 SING N N 8 NQ2 N1 C5 SING N N 9 NQ2 C18 C17 SING N N 10 NQ2 C18 C19 SING N N 11 NQ2 C17 C16 SING N N 12 NQ2 C16 N2 SING N N 13 NQ2 O C SING N N 14 NQ2 O C1 SING N N 15 NQ2 C5 C4 DOUB Y N 16 NQ2 C5 C1 SING Y N 17 NQ2 C19 C20 SING N N 18 NQ2 C4 C3 SING Y N 19 NQ2 C1 N DOUB Y N 20 NQ2 C20 N2 SING N N 21 NQ2 N2 C15 SING N N 22 NQ2 C3 C2 DOUB Y N 23 NQ2 C3 C7 SING N N 24 NQ2 N C2 SING Y N 25 NQ2 C14 C15 SING N N 26 NQ2 C14 O4 SING N N 27 NQ2 C24 C7 DOUB Y N 28 NQ2 C24 C13 SING Y N 29 NQ2 C7 C8 SING Y N 30 NQ2 O4 C13 SING N N 31 NQ2 C13 C12 DOUB Y N 32 NQ2 C8 C9 DOUB Y N 33 NQ2 C12 C9 SING Y N 34 NQ2 C12 C11 SING N N 35 NQ2 C9 C10 SING N N 36 NQ2 C11 O3 SING N N 37 NQ2 C10 O3 SING N N 38 NQ2 N1 H1 SING N N 39 NQ2 C4 H2 SING N N 40 NQ2 C6 H3 SING N N 41 NQ2 C6 H4 SING N N 42 NQ2 C6 H5 SING N N 43 NQ2 C8 H6 SING N N 44 NQ2 C10 H7 SING N N 45 NQ2 C10 H8 SING N N 46 NQ2 C15 H9 SING N N 47 NQ2 C15 H10 SING N N 48 NQ2 C17 H11 SING N N 49 NQ2 C17 H12 SING N N 50 NQ2 C20 H13 SING N N 51 NQ2 C20 H14 SING N N 52 NQ2 C22 H15 SING N N 53 NQ2 C22 H16 SING N N 54 NQ2 C22 H17 SING N N 55 NQ2 C24 H18 SING N N 56 NQ2 C H19 SING N N 57 NQ2 C H20 SING N N 58 NQ2 C H21 SING N N 59 NQ2 C2 H22 SING N N 60 NQ2 C11 H23 SING N N 61 NQ2 C11 H24 SING N N 62 NQ2 C14 H25 SING N N 63 NQ2 C14 H26 SING N N 64 NQ2 C19 H28 SING N N 65 NQ2 C19 H29 SING N N 66 NQ2 C18 H30 SING N N 67 NQ2 O5 H31 SING N N 68 NQ2 C23 H32 SING N N 69 NQ2 C23 H33 SING N N 70 NQ2 C23 H34 SING N N 71 NQ2 C16 H35 SING N N 72 NQ2 C16 H36 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 NQ2 InChI InChI 1.03 "InChI=1S/C25H35N3O6S/c1-25(2,29)20-5-7-28(8-6-20)9-10-34-23-13-17(11-19-15-33-16-21(19)23)18-12-22(27-35(4,30)31)24(32-3)26-14-18/h11-14,20,27,29H,5-10,15-16H2,1-4H3" NQ2 InChIKey InChI 1.03 YTBODSVQSOILIJ-UHFFFAOYSA-N NQ2 SMILES_CANONICAL CACTVS 3.385 "COc1ncc(cc1N[S](C)(=O)=O)c2cc3COCc3c(OCCN4CCC(CC4)C(C)(C)O)c2" NQ2 SMILES CACTVS 3.385 "COc1ncc(cc1N[S](C)(=O)=O)c2cc3COCc3c(OCCN4CCC(CC4)C(C)(C)O)c2" NQ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C1CCN(CC1)CCOc2cc(cc3c2COC3)c4cc(c(nc4)OC)NS(=O)(=O)C)O" NQ2 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C1CCN(CC1)CCOc2cc(cc3c2COC3)c4cc(c(nc4)OC)NS(=O)(=O)C)O" # _pdbx_chem_comp_identifier.comp_id NQ2 _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 "~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-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 NQ2 "Create component" 2019-12-10 PDBE NQ2 "Initial release" 2020-01-01 RCSB ##