data_UHY # _chem_comp.id UHY _chem_comp.name "N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-18 _chem_comp.pdbx_modified_date 2020-05-22 _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 444.569 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UHY _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 5RH6 _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 UHY N1 N1 N 0 1 N N N 7.686 1.919 22.654 -2.522 -0.540 0.518 N1 UHY 1 UHY N3 N2 N 0 1 Y N N 11.127 -1.801 22.282 4.033 -0.056 0.850 N3 UHY 2 UHY C4 C1 C 0 1 N N N 8.079 1.058 21.691 -1.486 0.273 0.231 C4 UHY 3 UHY C5 C2 C 0 1 Y N N 8.324 3.173 22.874 -3.580 -0.671 -0.388 C5 UHY 4 UHY C6 C3 C 0 1 Y N N 9.552 3.212 23.557 -4.882 -0.409 0.020 C6 UHY 5 UHY C7 C4 C 0 1 N N N 10.205 1.965 24.115 -5.156 0.018 1.438 C7 UHY 6 UHY C8 C5 C 0 1 N N N 9.523 1.423 25.361 -4.969 1.531 1.561 C8 UHY 7 UHY C10 C6 C 0 1 Y N N 9.590 5.608 23.238 -5.673 -0.931 -2.179 C10 UHY 8 UHY C13 C7 C 0 1 N N N 6.358 4.311 21.730 -1.919 -1.338 -2.146 C13 UHY 9 UHY C15 C8 C 0 1 Y N N 7.038 -0.073 18.838 0.909 -1.616 0.202 C15 UHY 10 UHY C17 C9 C 0 1 Y N N 4.709 1.307 18.760 0.916 -2.922 2.588 C17 UHY 11 UHY C20 C10 C 0 1 Y N N 9.938 -1.652 21.677 2.837 0.369 1.206 C20 UHY 12 UHY C21 C11 C 0 1 Y N N 11.147 -1.964 23.615 4.429 -0.045 -0.407 C21 UHY 13 UHY C22 C12 C 0 1 Y N N 9.984 -1.980 24.379 3.597 0.417 -1.410 C22 UHY 14 UHY C24 C13 C 0 1 N N N 12.548 -2.089 24.234 5.808 -0.543 -0.757 C24 UHY 15 UHY C26 C14 C 0 1 N N N 13.044 -0.748 24.764 5.729 -2.013 -1.173 C26 UHY 16 UHY O1 O1 O 0 1 N N N 9.081 1.215 21.000 -1.502 0.942 -0.781 O1 UHY 17 UHY C3 C15 C 0 1 N N R 7.079 -0.066 21.375 -0.309 0.352 1.168 C3 UHY 18 UHY C14 C16 C 0 1 Y N N 6.391 0.172 20.042 0.323 -1.010 1.297 C14 UHY 19 UHY C18 C17 C 0 1 Y N N 5.188 0.861 19.977 0.324 -1.671 2.516 C18 UHY 20 UHY C16 C18 C 0 1 Y N N 5.446 1.029 17.626 1.473 -3.470 1.447 C16 UHY 21 UHY N2 N3 N 0 1 Y N N 6.597 0.347 17.646 1.459 -2.810 0.306 N2 UHY 22 UHY N N4 N 0 1 N N N 7.475 -1.470 21.678 0.675 1.299 0.637 N UHY 23 UHY C19 C19 C 0 1 Y N N 8.729 -1.636 22.366 1.944 0.848 0.255 C19 UHY 24 UHY C23 C20 C 0 1 Y N N 8.765 -1.805 23.747 2.331 0.874 -1.082 C23 UHY 25 UHY C25 C21 C 0 1 N N N 12.611 -3.159 25.326 6.372 0.285 -1.913 C25 UHY 26 UHY C2 C22 C 0 1 N N N 6.695 -2.540 21.339 0.359 2.603 0.515 C2 UHY 27 UHY O O2 O 0 1 N N N 5.548 -2.396 20.959 -0.720 3.003 0.898 O UHY 28 UHY C1 C23 C 0 1 N N N 7.310 -3.921 21.385 1.345 3.564 -0.098 C1 UHY 29 UHY C C24 C 0 1 N N N 6.996 -4.729 20.130 0.802 4.990 0.010 C UHY 30 UHY C12 C25 C 0 1 Y N N 7.720 4.335 22.377 -3.331 -1.059 -1.698 C12 UHY 31 UHY C11 C26 C 0 1 Y N N 8.389 5.546 22.556 -4.377 -1.187 -2.590 C11 UHY 32 UHY C9 C27 C 0 1 Y N N 10.168 4.450 23.733 -5.924 -0.540 -0.877 C9 UHY 33 UHY H1 H1 H 0 1 N N N 6.914 1.665 23.237 -2.532 -1.038 1.351 H1 UHY 34 UHY H2 H2 H 0 1 N N N 10.183 1.185 23.340 -6.180 -0.245 1.705 H2 UHY 35 UHY H3 H3 H 0 1 N N N 11.249 2.203 24.366 -4.464 -0.489 2.111 H3 UHY 36 UHY H4 H4 H 0 1 N N N 10.051 0.522 25.706 -3.945 1.794 1.294 H4 UHY 37 UHY H5 H5 H 0 1 N N N 9.545 2.186 26.153 -5.661 2.038 0.889 H5 UHY 38 UHY H6 H6 H 0 1 N N N 8.479 1.169 25.126 -5.168 1.840 2.587 H6 UHY 39 UHY H7 H7 H 0 1 N N N 10.078 6.560 23.385 -6.490 -1.032 -2.879 H7 UHY 40 UHY H8 H8 H 0 1 N N N 6.469 4.170 20.645 -1.520 -0.463 -2.659 H8 UHY 41 UHY H9 H9 H 0 1 N N N 5.768 3.483 22.149 -1.301 -1.564 -1.278 H9 UHY 42 UHY H10 H10 H 0 1 N N N 5.843 5.263 21.925 -1.916 -2.190 -2.826 H10 UHY 43 UHY H11 H11 H 0 1 N N N 7.957 -0.639 18.865 0.912 -1.108 -0.751 H11 UHY 44 UHY H12 H12 H 0 1 N N N 3.783 1.859 18.697 0.935 -3.466 3.521 H12 UHY 45 UHY H13 H13 H 0 1 N N N 9.919 -1.539 20.603 2.548 0.345 2.246 H13 UHY 46 UHY H14 H14 H 0 1 N N N 10.032 -2.127 25.448 3.931 0.423 -2.437 H14 UHY 47 UHY H15 H15 H 0 1 N N N 13.233 -2.399 23.431 6.460 -0.446 0.112 H15 UHY 48 UHY H16 H16 H 0 1 N N N 14.047 -0.873 25.199 5.077 -2.110 -2.041 H16 UHY 49 UHY H17 H17 H 0 1 N N N 13.091 -0.022 23.939 6.726 -2.373 -1.426 H17 UHY 50 UHY H18 H18 H 0 1 N N N 12.352 -0.381 25.537 5.327 -2.603 -0.350 H18 UHY 51 UHY H19 H19 H 0 1 N N N 6.273 0.123 22.099 -0.646 0.691 2.148 H19 UHY 52 UHY H20 H20 H 0 1 N N N 4.625 1.049 20.879 -0.127 -1.222 3.389 H20 UHY 53 UHY H21 H21 H 0 1 N N N 5.075 1.380 16.675 1.933 -4.446 1.494 H21 UHY 54 UHY H22 H22 H 0 1 N N N 7.850 -1.800 24.320 1.660 1.240 -1.845 H22 UHY 55 UHY H23 H23 H 0 1 N N N 13.631 -3.207 25.734 5.720 0.188 -2.781 H23 UHY 56 UHY H24 H24 H 0 1 N N N 11.906 -2.903 26.131 6.428 1.333 -1.616 H24 UHY 57 UHY H25 H25 H 0 1 N N N 12.341 -4.136 24.898 7.369 -0.075 -2.165 H25 UHY 58 UHY H26 H26 H 0 1 N N N 6.914 -4.457 22.260 2.295 3.496 0.430 H26 UHY 59 UHY H27 H27 H 0 1 N N N 8.401 -3.821 21.479 1.494 3.311 -1.148 H27 UHY 60 UHY H28 H28 H 0 1 N N N 7.462 -5.723 20.207 0.653 5.243 1.060 H28 UHY 61 UHY H29 H29 H 0 1 N N N 5.906 -4.842 20.030 1.515 5.685 -0.433 H29 UHY 62 UHY H30 H30 H 0 1 N N N 7.393 -4.205 19.248 -0.149 5.058 -0.519 H30 UHY 63 UHY H31 H31 H 0 1 N N N 7.961 6.452 22.154 -4.184 -1.488 -3.609 H31 UHY 64 UHY H32 H32 H 0 1 N N N 11.108 4.507 24.262 -6.936 -0.336 -0.561 H32 UHY 65 # # 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 UHY C16 N2 DOUB Y N 1 UHY C16 C17 SING Y N 2 UHY N2 C15 SING Y N 3 UHY C17 C18 DOUB Y N 4 UHY C15 C14 DOUB Y N 5 UHY C18 C14 SING Y N 6 UHY C14 C3 SING N N 7 UHY C C1 SING N N 8 UHY O C2 DOUB N N 9 UHY O1 C4 DOUB N N 10 UHY C2 C1 SING N N 11 UHY C2 N SING N N 12 UHY C3 N SING N N 13 UHY C3 C4 SING N N 14 UHY C20 N3 DOUB Y N 15 UHY C20 C19 SING Y N 16 UHY N C19 SING N N 17 UHY C4 N1 SING N N 18 UHY C13 C12 SING N N 19 UHY N3 C21 SING Y N 20 UHY C19 C23 DOUB Y N 21 UHY C12 C11 DOUB Y N 22 UHY C12 C5 SING Y N 23 UHY C11 C10 SING Y N 24 UHY N1 C5 SING N N 25 UHY C5 C6 DOUB Y N 26 UHY C10 C9 DOUB Y N 27 UHY C6 C9 SING Y N 28 UHY C6 C7 SING N N 29 UHY C21 C24 SING N N 30 UHY C21 C22 DOUB Y N 31 UHY C23 C22 SING Y N 32 UHY C7 C8 SING N N 33 UHY C24 C26 SING N N 34 UHY C24 C25 SING N N 35 UHY N1 H1 SING N N 36 UHY C7 H2 SING N N 37 UHY C7 H3 SING N N 38 UHY C8 H4 SING N N 39 UHY C8 H5 SING N N 40 UHY C8 H6 SING N N 41 UHY C10 H7 SING N N 42 UHY C13 H8 SING N N 43 UHY C13 H9 SING N N 44 UHY C13 H10 SING N N 45 UHY C15 H11 SING N N 46 UHY C17 H12 SING N N 47 UHY C20 H13 SING N N 48 UHY C22 H14 SING N N 49 UHY C24 H15 SING N N 50 UHY C26 H16 SING N N 51 UHY C26 H17 SING N N 52 UHY C26 H18 SING N N 53 UHY C3 H19 SING N N 54 UHY C18 H20 SING N N 55 UHY C16 H21 SING N N 56 UHY C23 H22 SING N N 57 UHY C25 H23 SING N N 58 UHY C25 H24 SING N N 59 UHY C25 H25 SING N N 60 UHY C1 H26 SING N N 61 UHY C1 H27 SING N N 62 UHY C H28 SING N N 63 UHY C H29 SING N N 64 UHY C H30 SING N N 65 UHY C11 H31 SING N N 66 UHY C9 H32 SING N N 67 # # 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 UHY SMILES ACDLabs 12.01 "N(c1c(cccc1C)CC)C(=O)C(N(c2cnc(C(C)C)cc2)C(CC)=O)c3cnccc3" UHY InChI InChI 1.03 "InChI=1S/C27H32N4O2/c1-6-20-11-8-10-19(5)25(20)30-27(33)26(21-12-9-15-28-16-21)31(24(32)7-2)22-13-14-23(18(3)4)29-17-22/h8-18,26H,6-7H2,1-5H3,(H,30,33)/t26-/m1/s1" UHY InChIKey InChI 1.03 HPKVUDPRFZVZGF-AREMUKBSSA-N UHY SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N([C@@H](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3ccc(nc3)C(C)C" UHY SMILES CACTVS 3.385 "CCC(=O)N([CH](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3ccc(nc3)C(C)C" UHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cccc(c1NC(=O)[C@@H](c2cccnc2)N(c3ccc(nc3)C(C)C)C(=O)CC)C" UHY SMILES "OpenEye OEToolkits" 2.0.7 "CCc1cccc(c1NC(=O)C(c2cccnc2)N(c3ccc(nc3)C(C)C)C(=O)CC)C" # # 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 UHY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide" UHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R})-2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(6-propan-2-ylpyridin-3-yl)propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UHY "Create component" 2020-05-18 RCSB UHY "Initial release" 2020-05-27 RCSB ##