data_UHS # _chem_comp.id UHS _chem_comp.name "N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)propanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 N4 O3" _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 386.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UHS _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 5RGT _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 UHS N1 N1 N 0 1 N N N 8.058 2.239 22.903 -2.068 1.803 0.487 N1 UHS 1 UHS N3 N2 N 0 1 Y N N 8.475 -1.594 23.933 1.835 -2.020 0.705 N3 UHS 2 UHS C4 C1 C 0 1 N N N 8.126 1.603 21.723 -1.316 0.726 0.789 C4 UHS 3 UHS C5 C2 C 0 1 N N N 9.067 3.167 23.470 -1.863 3.064 1.204 C5 UHS 4 UHS C6 C3 C 0 1 N N N 8.988 3.042 24.986 -0.425 3.541 0.996 C6 UHS 5 UHS C7 C4 C 0 1 N N N 8.714 4.586 23.042 -2.833 4.119 0.668 C7 UHS 6 UHS C8 C5 C 0 1 N N N 10.473 2.816 22.999 -2.118 2.849 2.697 C8 UHS 7 UHS C10 C6 C 0 1 Y N N 6.967 0.172 18.974 -0.193 -0.600 -2.071 C10 UHS 8 UHS C13 C7 C 0 1 Y N N 5.227 1.439 19.941 -2.457 0.150 -2.167 C13 UHS 9 UHS C15 C8 C 0 1 Y N N 10.633 -1.111 23.505 2.730 -0.176 0.192 C15 UHS 10 UHS C17 C9 C 0 1 N N N 12.102 -0.954 23.848 3.818 0.833 -0.068 C17 UHS 11 UHS C20 C10 C 0 1 N N N 12.632 -2.240 24.497 3.647 2.023 0.878 C20 UHS 12 UHS O1 O1 O 0 1 N N N 8.971 1.824 20.859 -0.470 0.801 1.655 O1 UHS 13 UHS C3 C11 C 0 1 N N R 7.013 0.564 21.497 -1.527 -0.572 0.052 C3 UHS 14 UHS N N3 N 0 1 N N N 7.433 -0.806 21.889 -0.526 -1.549 0.487 N UHS 15 UHS C14 C12 C 0 1 Y N N 8.597 -1.041 22.702 0.830 -1.227 0.438 C14 UHS 16 UHS C16 C13 C 0 1 Y N N 9.955 -0.743 22.410 1.397 0.027 0.087 C16 UHS 17 UHS C19 C14 C 0 1 N N N 12.271 0.226 24.813 5.183 0.184 0.170 C19 UHS 18 UHS C18 C15 C 0 1 N N N 12.908 -0.674 22.576 3.729 1.317 -1.517 C18 UHS 19 UHS O2 O2 O 0 1 Y N N 9.801 -1.631 24.431 2.894 -1.451 0.573 O2 UHS 20 UHS C2 C16 C 0 1 N N N 6.698 -1.962 21.614 -0.916 -2.759 0.935 C2 UHS 21 UHS O O3 O 0 1 N N N 5.496 -1.955 21.823 -0.093 -3.541 1.361 O UHS 22 UHS C1 C17 C 0 1 N N N 7.417 -3.183 21.099 -2.374 -3.139 0.908 C1 UHS 23 UHS C C18 C 0 1 N N N 6.836 -3.674 19.802 -2.556 -4.510 1.561 C UHS 24 UHS C9 C19 C 0 1 Y N N 6.383 0.696 20.118 -1.388 -0.335 -1.430 C9 UHS 25 UHS C12 C20 C 0 1 Y N N 4.724 1.653 18.673 -2.283 0.352 -3.528 C12 UHS 26 UHS C11 C21 C 0 1 Y N N 5.398 1.108 17.604 -1.055 0.073 -4.098 C11 UHS 27 UHS N2 N4 N 0 1 Y N N 6.501 0.364 17.734 -0.062 -0.392 -3.367 N2 UHS 28 UHS H1 H1 H 0 1 N N N 7.243 2.070 23.457 -2.742 1.744 -0.208 H1 UHS 29 UHS H2 H2 H 0 1 N N N 9.723 3.717 25.449 -0.243 3.694 -0.068 H2 UHS 30 UHS H3 H3 H 0 1 N N N 7.977 3.314 25.324 -0.272 4.479 1.529 H3 UHS 31 UHS H4 H4 H 0 1 N N N 9.206 2.005 25.280 0.266 2.789 1.378 H4 UHS 32 UHS H5 H5 H 0 1 N N N 9.453 5.289 23.454 -3.858 3.779 0.816 H5 UHS 33 UHS H6 H6 H 0 1 N N N 8.720 4.650 21.944 -2.681 5.057 1.201 H6 UHS 34 UHS H7 H7 H 0 1 N N N 7.713 4.844 23.418 -2.651 4.272 -0.396 H7 UHS 35 UHS H8 H8 H 0 1 N N N 11.194 3.522 23.437 -1.427 2.097 3.079 H8 UHS 36 UHS H9 H9 H 0 1 N N N 10.722 1.793 23.318 -1.966 3.787 3.231 H9 UHS 37 UHS H10 H10 H 0 1 N N N 10.518 2.879 21.902 -3.143 2.509 2.845 H10 UHS 38 UHS H11 H11 H 0 1 N N N 7.856 -0.430 19.092 0.645 -0.978 -1.504 H11 UHS 39 UHS H12 H12 H 0 1 N N N 4.717 1.853 20.799 -3.403 0.366 -1.693 H12 UHS 40 UHS H13 H13 H 0 1 N N N 12.060 -2.452 25.413 3.710 1.679 1.910 H13 UHS 41 UHS H14 H14 H 0 1 N N N 12.521 -3.078 23.793 4.434 2.753 0.689 H14 UHS 42 UHS H15 H15 H 0 1 N N N 13.695 -2.112 24.750 2.675 2.485 0.708 H15 UHS 43 UHS H16 H16 H 0 1 N N N 6.217 0.842 22.204 -2.525 -0.953 0.267 H16 UHS 44 UHS H17 H17 H 0 1 N N N 10.354 -0.313 21.503 0.883 0.933 -0.197 H17 UHS 45 UHS H18 H18 H 0 1 N N N 11.696 0.035 25.731 5.305 -0.664 -0.505 H18 UHS 46 UHS H19 H19 H 0 1 N N N 13.335 0.344 25.065 5.970 0.914 -0.019 H19 UHS 47 UHS H20 H20 H 0 1 N N N 11.904 1.146 24.335 5.247 -0.160 1.202 H20 UHS 48 UHS H21 H21 H 0 1 N N N 13.972 -0.561 22.833 2.757 1.779 -1.687 H21 UHS 49 UHS H22 H22 H 0 1 N N N 12.787 -1.512 21.874 4.516 2.047 -1.706 H22 UHS 50 UHS H23 H23 H 0 1 N N N 12.544 0.252 22.108 3.851 0.469 -2.191 H23 UHS 51 UHS H24 H24 H 0 1 N N N 7.339 -3.984 21.849 -2.954 -2.395 1.455 H24 UHS 52 UHS H25 H25 H 0 1 N N N 8.476 -2.931 20.941 -2.719 -3.180 -0.125 H25 UHS 53 UHS H26 H26 H 0 1 N N N 7.389 -4.563 19.465 -2.211 -4.468 2.595 H26 UHS 54 UHS H27 H27 H 0 1 N N N 5.778 -3.936 19.950 -3.611 -4.785 1.541 H27 UHS 55 UHS H28 H28 H 0 1 N N N 6.915 -2.883 19.042 -1.977 -5.253 1.014 H28 UHS 56 UHS H29 H29 H 0 1 N N N 3.825 2.233 18.524 -3.095 0.728 -4.133 H29 UHS 57 UHS H30 H30 H 0 1 N N N 5.017 1.291 16.610 -0.910 0.231 -5.157 H30 UHS 58 # # 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 UHS C11 N2 DOUB Y N 1 UHS C11 C12 SING Y N 2 UHS N2 C10 SING Y N 3 UHS C12 C13 DOUB Y N 4 UHS C10 C9 DOUB Y N 5 UHS C C1 SING N N 6 UHS C13 C9 SING Y N 7 UHS C9 C3 SING N N 8 UHS O1 C4 DOUB N N 9 UHS C1 C2 SING N N 10 UHS C3 C4 SING N N 11 UHS C3 N SING N N 12 UHS C2 O DOUB N N 13 UHS C2 N SING N N 14 UHS C4 N1 SING N N 15 UHS N C14 SING N N 16 UHS C16 C14 SING Y N 17 UHS C16 C15 DOUB Y N 18 UHS C18 C17 SING N N 19 UHS C14 N3 DOUB Y N 20 UHS N1 C5 SING N N 21 UHS C8 C5 SING N N 22 UHS C7 C5 SING N N 23 UHS C5 C6 SING N N 24 UHS C15 C17 SING N N 25 UHS C15 O2 SING Y N 26 UHS C17 C20 SING N N 27 UHS C17 C19 SING N N 28 UHS N3 O2 SING Y N 29 UHS N1 H1 SING N N 30 UHS C6 H2 SING N N 31 UHS C6 H3 SING N N 32 UHS C6 H4 SING N N 33 UHS C7 H5 SING N N 34 UHS C7 H6 SING N N 35 UHS C7 H7 SING N N 36 UHS C8 H8 SING N N 37 UHS C8 H9 SING N N 38 UHS C8 H10 SING N N 39 UHS C10 H11 SING N N 40 UHS C13 H12 SING N N 41 UHS C20 H13 SING N N 42 UHS C20 H14 SING N N 43 UHS C20 H15 SING N N 44 UHS C3 H16 SING N N 45 UHS C16 H17 SING N N 46 UHS C19 H18 SING N N 47 UHS C19 H19 SING N N 48 UHS C19 H20 SING N N 49 UHS C18 H21 SING N N 50 UHS C18 H22 SING N N 51 UHS C18 H23 SING N N 52 UHS C1 H24 SING N N 53 UHS C1 H25 SING N N 54 UHS C H26 SING N N 55 UHS C H27 SING N N 56 UHS C H28 SING N N 57 UHS C12 H29 SING N N 58 UHS C11 H30 SING N N 59 # # 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 UHS SMILES ACDLabs 12.01 "N(C(C)(C)C)C(=O)C(N(c1noc(C(C)(C)C)c1)C(=O)CC)c2cnccc2" UHS InChI InChI 1.03 "InChI=1S/C21H30N4O3/c1-8-17(26)25(16-12-15(28-24-16)20(2,3)4)18(14-10-9-11-22-13-14)19(27)23-21(5,6)7/h9-13,18H,8H2,1-7H3,(H,23,27)/t18-/m1/s1" UHS InChIKey InChI 1.03 BFKJCDNTNNMOGO-GOSISDBHSA-N UHS SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N([C@@H](C(=O)NC(C)(C)C)c1cccnc1)c2cc(on2)C(C)(C)C" UHS SMILES CACTVS 3.385 "CCC(=O)N([CH](C(=O)NC(C)(C)C)c1cccnc1)c2cc(on2)C(C)(C)C" UHS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(c1cc(on1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC(C)(C)C" UHS SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(c1cc(on1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)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 UHS "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)propanamide" UHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(5-~{tert}-butyl-1,2-oxazol-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 UHS "Create component" 2020-05-18 RCSB UHS "Initial release" 2020-05-27 RCSB ##