data_HYW # _chem_comp.id HYW _chem_comp.name "1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H39 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-04 _chem_comp.pdbx_modified_date 2020-01-24 _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 577.719 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HYW _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 6QE1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HYW N1 N1 N 0 1 Y N N -4.467 12.460 -0.951 5.468 0.213 -0.116 N1 HYW 1 HYW N3 N2 N 0 1 N N N -2.735 15.479 2.155 0.914 0.050 1.360 N3 HYW 2 HYW C4 C1 C 0 1 Y N N -6.435 13.508 0.007 4.655 2.455 -0.509 C4 HYW 3 HYW C5 C2 C 0 1 Y N N -7.703 13.408 0.553 4.870 3.820 -0.530 C5 HYW 4 HYW C6 C3 C 0 1 Y N N -8.331 12.182 0.666 6.107 4.332 -0.187 C6 HYW 5 HYW C7 C4 C 0 1 Y N N -7.654 11.067 0.218 7.134 3.480 0.177 C7 HYW 6 HYW C8 C5 C 0 1 Y N N -6.388 11.143 -0.338 6.926 2.115 0.200 C8 HYW 7 HYW C10 C6 C 0 1 N N N -2.100 11.559 -3.538 6.502 -3.276 -0.556 C10 HYW 8 HYW C13 C7 C 0 1 N N N -3.093 10.979 -4.551 6.176 -4.233 0.592 C13 HYW 9 HYW C15 C8 C 0 1 N N S -2.081 16.757 2.370 -0.253 -0.763 1.712 C15 HYW 10 HYW C17 C9 C 0 1 N N N -2.495 19.253 2.657 -1.766 1.191 1.944 C17 HYW 11 HYW C20 C10 C 0 1 Y N N -1.316 16.847 3.673 -1.022 -1.095 0.460 C20 HYW 12 HYW C21 C11 C 0 1 Y N N -1.150 15.772 4.534 -0.518 -2.095 -0.363 C21 HYW 13 HYW C22 C12 C 0 1 Y N N -0.426 15.936 5.705 -1.174 -2.443 -1.525 C22 HYW 14 HYW C24 C13 C 0 1 Y N N -0.057 18.254 5.150 -2.845 -0.799 -1.060 C24 HYW 15 HYW C26 C14 C 0 1 Y N N 1.090 22.074 2.668 -5.337 0.609 0.086 C26 HYW 16 HYW C28 C15 C 0 1 Y N N 2.995 23.557 1.963 -7.649 -0.339 -0.098 C28 HYW 17 HYW C9 C16 C 0 1 N N N -9.731 12.054 1.235 6.338 5.821 -0.210 C9 HYW 18 HYW C3 C17 C 0 1 Y N N -5.783 12.374 -0.422 5.683 1.598 -0.138 C3 HYW 19 HYW N N3 N 0 1 Y N N -4.133 11.781 -2.118 6.406 -0.772 -0.449 N HYW 20 HYW C2 C18 C 0 1 Y N N -2.847 12.070 -2.320 5.843 -1.945 -0.303 C2 HYW 21 HYW C12 C19 C 0 1 N N N -1.345 12.720 -4.182 8.017 -3.086 -0.647 C12 HYW 22 HYW C11 C20 C 0 1 N N N -1.082 10.480 -3.160 5.982 -3.861 -1.871 C11 HYW 23 HYW C1 C21 C 0 1 Y N N -2.348 12.910 -1.315 4.527 -1.754 0.128 C1 HYW 24 HYW C C22 C 0 1 Y N N -3.364 13.124 -0.466 4.314 -0.414 0.238 C HYW 25 HYW N2 N4 N 0 1 N N N -3.394 13.853 0.704 3.131 0.203 0.644 N2 HYW 26 HYW C14 C23 C 0 1 N N N -2.638 14.936 0.933 2.057 -0.546 0.967 C14 HYW 27 HYW O1 O1 O 0 1 N N N -1.880 15.400 0.058 2.120 -1.758 0.905 O1 HYW 28 HYW C16 C24 C 0 1 N N N -3.062 17.912 2.187 -1.131 0.013 2.692 C16 HYW 29 HYW C18 C25 C 0 1 N N R -1.005 19.136 2.917 -2.795 0.637 0.960 C18 HYW 30 HYW O O2 O 0 1 N N N -0.509 20.427 3.343 -3.254 1.694 0.114 O HYW 31 HYW C25 C26 C 0 1 Y N N 0.781 20.720 2.969 -4.564 1.668 -0.251 C25 HYW 32 HYW C33 C27 C 0 1 Y N N 1.762 19.741 2.890 -5.111 2.743 -0.978 C33 HYW 33 HYW C32 C28 C 0 1 Y N N 3.072 20.066 2.538 -6.421 2.714 -1.341 C32 HYW 34 HYW C27 C29 C 0 1 Y N N 3.363 21.410 2.244 -7.212 1.606 -0.983 C27 HYW 35 HYW N5 N5 N 0 1 Y N N 4.508 21.968 1.883 -8.481 1.289 -1.189 N5 HYW 36 HYW N6 N6 N 0 1 Y N N 4.256 23.324 1.705 -8.727 0.141 -0.664 N6 HYW 37 HYW C29 C30 C 0 1 N N N 2.245 24.849 1.924 -7.533 -1.658 0.623 C29 HYW 38 HYW C31 C31 C 0 1 N N N 3.038 25.972 1.255 -8.504 -1.680 1.805 C31 HYW 39 HYW C30 C32 C 0 1 N N N 1.800 25.259 3.329 -7.876 -2.797 -0.340 C30 HYW 40 HYW N4 N7 N 0 1 Y N N 2.395 22.370 2.293 -6.653 0.569 -0.279 N4 HYW 41 HYW C19 C33 C 0 1 Y N N -0.715 18.056 3.931 -2.187 -0.449 0.113 C19 HYW 42 HYW C23 C34 C 0 1 Y N N 0.135 17.174 5.993 -2.342 -1.791 -1.876 C23 HYW 43 HYW H1 H1 H 0 1 N N N -3.238 15.022 2.889 0.863 1.018 1.410 H1 HYW 44 HYW H2 H2 H 0 1 N N N -5.958 14.473 -0.082 3.688 2.056 -0.777 H2 HYW 45 HYW H3 H3 H 0 1 N N N -8.208 14.299 0.895 4.070 4.487 -0.815 H3 HYW 46 HYW H4 H4 H 0 1 N N N -8.128 10.100 0.304 8.100 3.883 0.444 H4 HYW 47 HYW H5 H5 H 0 1 N N N -5.888 10.256 -0.697 7.729 1.451 0.484 H5 HYW 48 HYW H6 H6 H 0 1 N N N -3.639 10.142 -4.092 6.653 -5.196 0.408 H6 HYW 49 HYW H7 H7 H 0 1 N N N -3.806 11.760 -4.854 6.547 -3.817 1.528 H7 HYW 50 HYW H8 H8 H 0 1 N N N -2.546 10.619 -5.435 5.097 -4.369 0.657 H8 HYW 51 HYW H9 H9 H 0 1 N N N -1.333 16.868 1.571 0.082 -1.687 2.184 H9 HYW 52 HYW H10 H10 H 0 1 N N N -2.669 20.012 1.880 -2.258 1.855 2.655 H10 HYW 53 HYW H11 H11 H 0 1 N N N -3.002 19.555 3.585 -0.997 1.739 1.401 H11 HYW 54 HYW H12 H12 H 0 1 N N N -1.583 14.812 4.293 0.394 -2.604 -0.090 H12 HYW 55 HYW H13 H13 H 0 1 N N N -0.299 15.109 6.387 -0.776 -3.221 -2.159 H13 HYW 56 HYW H14 H14 H 0 1 N N N 0.296 19.236 5.429 -3.757 -0.291 -1.334 H14 HYW 57 HYW H15 H15 H 0 1 N N N 0.337 22.846 2.729 -4.910 -0.212 0.643 H15 HYW 58 HYW H16 H16 H 0 1 N N N -9.673 11.895 2.322 6.096 6.241 0.766 H16 HYW 59 HYW H17 H17 H 0 1 N N N -10.296 12.975 1.029 7.383 6.023 -0.444 H17 HYW 60 HYW H18 H18 H 0 1 N N N -10.240 11.199 0.767 5.701 6.275 -0.970 H18 HYW 61 HYW H19 H19 H 0 1 N N N -0.631 13.140 -3.458 8.250 -2.404 -1.465 H19 HYW 62 HYW H20 H20 H 0 1 N N N -0.801 12.358 -5.066 8.388 -2.669 0.289 H20 HYW 63 HYW H21 H21 H 0 1 N N N -2.060 13.499 -4.485 8.494 -4.049 -0.831 H21 HYW 64 HYW H22 H22 H 0 1 N N N -0.366 10.890 -2.433 6.214 -3.179 -2.689 H22 HYW 65 HYW H23 H23 H 0 1 N N N -1.606 9.622 -2.715 6.458 -4.824 -2.055 H23 HYW 66 HYW H24 H24 H 0 1 N N N -0.543 10.153 -4.061 4.902 -3.996 -1.806 H24 HYW 67 HYW H25 H25 H 0 1 N N N -1.346 13.306 -1.239 3.807 -2.531 0.337 H25 HYW 68 HYW H26 H26 H 0 1 N N N -4.018 13.555 1.426 3.080 1.170 0.694 H26 HYW 69 HYW H27 H27 H 0 1 N N N -3.315 17.992 1.119 -1.912 -0.640 3.080 H27 HYW 70 HYW H28 H28 H 0 1 N N N -3.973 17.694 2.764 -0.521 0.386 3.514 H28 HYW 71 HYW H29 H29 H 0 1 N N N -0.515 18.859 1.972 -3.640 0.229 1.515 H29 HYW 72 HYW H30 H30 H 0 1 N N N 1.507 18.713 3.104 -4.493 3.587 -1.246 H30 HYW 73 HYW H31 H31 H 0 1 N N N 3.840 19.308 2.493 -6.851 3.534 -1.898 H31 HYW 74 HYW H32 H32 H 0 1 N N N 1.335 24.690 1.326 -6.514 -1.784 0.987 H32 HYW 75 HYW H33 H33 H 0 1 N N N 2.439 26.895 1.255 -8.420 -2.634 2.326 H33 HYW 76 HYW H34 H34 H 0 1 N N N 3.973 26.142 1.810 -8.260 -0.868 2.491 H34 HYW 77 HYW H35 H35 H 0 1 N N N 3.273 25.688 0.219 -9.523 -1.554 1.441 H35 HYW 78 HYW H36 H36 H 0 1 N N N 1.233 24.437 3.789 -7.184 -2.781 -1.182 H36 HYW 79 HYW H37 H37 H 0 1 N N N 2.685 25.482 3.943 -7.792 -3.750 0.181 H37 HYW 80 HYW H38 H38 H 0 1 N N N 1.163 26.153 3.265 -8.895 -2.671 -0.704 H38 HYW 81 HYW H39 H39 H 0 1 N N N 0.729 17.295 6.887 -2.859 -2.058 -2.786 H39 HYW 82 # # 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 HYW C13 C10 SING N N 1 HYW C12 C10 SING N N 2 HYW C10 C11 SING N N 3 HYW C10 C2 SING N N 4 HYW C2 N DOUB Y N 5 HYW C2 C1 SING Y N 6 HYW N N1 SING Y N 7 HYW C1 C DOUB Y N 8 HYW N1 C SING Y N 9 HYW N1 C3 SING N N 10 HYW C N2 SING N N 11 HYW C3 C8 DOUB Y N 12 HYW C3 C4 SING Y N 13 HYW C8 C7 SING Y N 14 HYW C4 C5 DOUB Y N 15 HYW O1 C14 DOUB N N 16 HYW C7 C6 DOUB Y N 17 HYW C5 C6 SING Y N 18 HYW C6 C9 SING N N 19 HYW N2 C14 SING N N 20 HYW C14 N3 SING N N 21 HYW C31 C29 SING N N 22 HYW N6 N5 SING Y N 23 HYW N6 C28 DOUB Y N 24 HYW N5 C27 DOUB Y N 25 HYW C29 C28 SING N N 26 HYW C29 C30 SING N N 27 HYW C28 N4 SING Y N 28 HYW N3 C15 SING N N 29 HYW C16 C15 SING N N 30 HYW C16 C17 SING N N 31 HYW C27 N4 SING Y N 32 HYW C27 C32 SING Y N 33 HYW N4 C26 SING Y N 34 HYW C15 C20 SING N N 35 HYW C32 C33 DOUB Y N 36 HYW C17 C18 SING N N 37 HYW C26 C25 DOUB Y N 38 HYW C33 C25 SING Y N 39 HYW C18 O SING N N 40 HYW C18 C19 SING N N 41 HYW C25 O SING N N 42 HYW C20 C19 DOUB Y N 43 HYW C20 C21 SING Y N 44 HYW C19 C24 SING Y N 45 HYW C21 C22 DOUB Y N 46 HYW C24 C23 DOUB Y N 47 HYW C22 C23 SING Y N 48 HYW N3 H1 SING N N 49 HYW C4 H2 SING N N 50 HYW C5 H3 SING N N 51 HYW C7 H4 SING N N 52 HYW C8 H5 SING N N 53 HYW C13 H6 SING N N 54 HYW C13 H7 SING N N 55 HYW C13 H8 SING N N 56 HYW C15 H9 SING N N 57 HYW C17 H10 SING N N 58 HYW C17 H11 SING N N 59 HYW C21 H12 SING N N 60 HYW C22 H13 SING N N 61 HYW C24 H14 SING N N 62 HYW C26 H15 SING N N 63 HYW C9 H16 SING N N 64 HYW C9 H17 SING N N 65 HYW C9 H18 SING N N 66 HYW C12 H19 SING N N 67 HYW C12 H20 SING N N 68 HYW C12 H21 SING N N 69 HYW C11 H22 SING N N 70 HYW C11 H23 SING N N 71 HYW C11 H24 SING N N 72 HYW C1 H25 SING N N 73 HYW N2 H26 SING N N 74 HYW C16 H27 SING N N 75 HYW C16 H28 SING N N 76 HYW C18 H29 SING N N 77 HYW C33 H30 SING N N 78 HYW C32 H31 SING N N 79 HYW C29 H32 SING N N 80 HYW C31 H33 SING N N 81 HYW C31 H34 SING N N 82 HYW C31 H35 SING N N 83 HYW C30 H36 SING N N 84 HYW C30 H37 SING N N 85 HYW C30 H38 SING N N 86 HYW C23 H39 SING N N 87 # # 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 HYW InChI InChI 1.03 "InChI=1S/C34H39N7O2/c1-21(2)32-38-37-30-18-15-24(20-40(30)32)43-28-17-16-27(25-9-7-8-10-26(25)28)35-33(42)36-31-19-29(34(4,5)6)39-41(31)23-13-11-22(3)12-14-23/h7-15,18-21,27-28H,16-17H2,1-6H3,(H2,35,36,42)/t27-,28+/m0/s1" HYW InChIKey InChI 1.03 PDQRLXXNHRRHKI-WUFINQPMSA-N HYW SMILES_CANONICAL CACTVS 3.385 "CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12" HYW SMILES CACTVS 3.385 "CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12" HYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N[C@H]3CC[C@H](c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C" HYW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NC3CCC(c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C" # _pdbx_chem_comp_identifier.comp_id HYW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HYW "Create component" 2019-01-04 EBI HYW "Initial release" 2020-01-29 RCSB ##