data_UHV # _chem_comp.id UHV _chem_comp.name "N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N4 O4" _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 450.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UHV _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 5RH5 _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 UHV N1 N1 N 0 1 N N N 7.943 2.367 22.587 -1.281 1.669 -0.034 N1 UHV 1 UHV N3 N2 N 0 1 Y N N 8.818 -1.308 23.871 2.983 -1.605 -1.046 N3 UHV 2 UHV C4 C1 C 0 1 N N N 8.299 1.424 21.683 -0.232 1.049 -0.610 C4 UHV 3 UHV C5 C2 C 0 1 Y N N 8.731 3.459 23.021 -2.571 1.143 -0.179 C5 UHV 4 UHV C6 C3 C 0 1 Y N N 9.795 3.216 23.911 -3.524 1.359 0.808 C6 UHV 5 UHV C7 C4 C 0 1 N N N 10.055 1.849 24.493 -3.171 2.161 2.033 C7 UHV 6 UHV C8 C5 C 0 1 Y N N 10.574 4.293 24.317 -4.796 0.840 0.665 C8 UHV 7 UHV C10 C6 C 0 1 N N N 12.073 6.572 25.169 -6.641 -1.155 -1.793 C10 UHV 8 UHV C13 C7 C 0 1 Y N N 6.558 0.502 20.093 1.439 1.666 1.088 C13 UHV 9 UHV C15 C8 C 0 1 Y N N 5.522 1.111 17.640 1.982 1.773 3.751 C15 UHV 10 UHV C17 C9 C 0 1 Y N N 5.350 1.178 20.004 0.846 2.663 1.849 C17 UHV 11 UHV C20 C10 C 0 1 Y N N 10.266 -1.282 22.099 1.145 -1.375 0.108 C20 UHV 12 UHV C21 C11 C 0 1 N N N 12.483 -1.425 23.420 0.916 -3.818 0.823 C21 UHV 13 UHV C22 C12 C 0 1 N N N 12.990 -0.067 23.903 -0.500 -4.009 0.275 C22 UHV 14 UHV C24 C13 C 0 1 N N N 12.850 -2.474 24.470 1.732 -5.089 0.581 C24 UHV 15 UHV O1 O1 O 0 1 N N N 9.355 1.432 21.057 -0.412 0.071 -1.305 O1 UHV 16 UHV C3 C14 C 0 1 N N R 7.252 0.326 21.433 1.165 1.571 -0.391 C3 UHV 17 UHV C16 C15 C 0 1 Y N N 4.821 1.497 18.768 1.127 2.712 3.205 C16 UHV 18 UHV N2 N3 N 0 1 Y N N 6.679 0.442 17.686 2.533 0.843 2.996 N2 UHV 19 UHV C14 C16 C 0 1 Y N N 7.168 0.148 18.897 2.288 0.766 1.702 C14 UHV 20 UHV N N4 N 0 1 N N N 7.730 -1.052 21.716 2.130 0.657 -1.008 N UHV 21 UHV C18 C17 C 0 1 Y N N 8.906 -1.231 22.520 2.112 -0.700 -0.684 C18 UHV 22 UHV C19 C18 C 0 1 Y N N 10.979 -1.374 23.229 1.574 -2.657 0.123 C19 UHV 23 UHV C23 C19 C 0 1 N N N 13.159 -1.777 22.094 0.847 -3.535 2.325 C23 UHV 24 UHV O3 O2 O 0 1 Y N N 10.169 -1.398 24.307 2.698 -2.694 -0.607 O3 UHV 25 UHV C2 C20 C 0 1 N N N 7.000 -2.179 21.314 3.034 1.128 -1.890 C2 UHV 26 UHV O O3 O 0 1 N N N 5.789 -2.084 21.188 3.770 0.359 -2.472 O UHV 27 UHV C1 C21 C 0 1 N N N 7.727 -3.480 21.091 3.132 2.608 -2.151 C1 UHV 28 UHV C C22 C 0 1 N N N 7.054 -4.356 20.041 4.178 2.866 -3.237 C UHV 29 UHV C12 C23 C 0 1 Y N N 8.455 4.752 22.578 -2.899 0.409 -1.311 C12 UHV 30 UHV C11 C24 C 0 1 Y N N 9.239 5.809 23.007 -4.171 -0.110 -1.453 C11 UHV 31 UHV C9 C25 C 0 1 Y N N 10.291 5.578 23.878 -5.121 0.102 -0.464 C9 UHV 32 UHV O2 O4 O 0 1 N N N 10.982 6.701 24.251 -6.373 -0.410 -0.603 O2 UHV 33 UHV H1 H1 H 0 1 N N N 7.031 2.283 22.988 -1.142 2.477 0.483 H1 UHV 34 UHV H2 H2 H 0 1 N N N 10.765 1.306 23.852 -3.384 3.215 1.852 H2 UHV 35 UHV H3 H3 H 0 1 N N N 10.479 1.955 25.502 -3.762 1.811 2.879 H3 UHV 36 UHV H4 H4 H 0 1 N N N 9.110 1.289 24.549 -2.111 2.038 2.256 H4 UHV 37 UHV H5 H5 H 0 1 N N N 11.409 4.128 24.982 -5.537 1.009 1.432 H5 UHV 38 UHV H6 H6 H 0 1 N N N 12.513 7.562 25.358 -7.673 -1.505 -1.778 H6 UHV 39 UHV H7 H7 H 0 1 N N N 11.708 6.146 26.115 -6.486 -0.517 -2.664 H7 UHV 40 UHV H8 H8 H 0 1 N N N 12.837 5.908 24.739 -5.967 -2.010 -1.845 H8 UHV 41 UHV H9 H9 H 0 1 N N N 5.114 1.363 16.672 2.207 1.805 4.807 H9 UHV 42 UHV H10 H10 H 0 1 N N N 4.821 1.456 20.904 0.182 3.383 1.395 H10 UHV 43 UHV H11 H11 H 0 1 N N N 10.641 -1.253 21.087 0.270 -0.960 0.586 H11 UHV 44 UHV H12 H12 H 0 1 N N N 12.505 0.188 24.857 -0.975 -4.849 0.781 H12 UHV 45 UHV H13 H13 H 0 1 N N N 14.080 -0.112 24.047 -1.082 -3.104 0.447 H13 UHV 46 UHV H14 H14 H 0 1 N N N 12.751 0.701 23.153 -0.450 -4.211 -0.796 H14 UHV 47 UHV H15 H15 H 0 1 N N N 12.365 -2.223 25.425 1.782 -5.291 -0.489 H15 UHV 48 UHV H16 H16 H 0 1 N N N 12.508 -3.464 24.134 2.741 -4.953 0.972 H16 UHV 49 UHV H17 H17 H 0 1 N N N 13.941 -2.490 24.606 1.257 -5.929 1.087 H17 UHV 50 UHV H18 H18 H 0 1 N N N 6.468 0.516 22.181 1.259 2.558 -0.842 H18 UHV 51 UHV H19 H19 H 0 1 N N N 3.887 2.032 18.685 0.683 3.474 3.828 H19 UHV 52 UHV H20 H20 H 0 1 N N N 8.097 -0.400 18.947 2.757 -0.011 1.115 H20 UHV 53 UHV H21 H21 H 0 1 N N N 14.249 -1.813 22.236 0.371 -4.375 2.832 H21 UHV 54 UHV H22 H22 H 0 1 N N N 12.801 -2.759 21.750 1.855 -3.399 2.716 H22 UHV 55 UHV H23 H23 H 0 1 N N N 12.912 -1.013 21.343 0.265 -2.629 2.498 H23 UHV 56 UHV H24 H24 H 0 1 N N N 7.760 -4.032 22.042 2.164 2.983 -2.483 H24 UHV 57 UHV H25 H25 H 0 1 N N N 8.752 -3.258 20.760 3.426 3.121 -1.235 H25 UHV 58 UHV H26 H26 H 0 1 N N N 7.625 -5.288 19.920 5.146 2.491 -2.906 H26 UHV 59 UHV H27 H27 H 0 1 N N N 6.029 -4.593 20.363 3.885 2.354 -4.154 H27 UHV 60 UHV H28 H28 H 0 1 N N N 7.022 -3.819 19.082 4.249 3.938 -3.427 H28 UHV 61 UHV H29 H29 H 0 1 N N N 7.632 4.928 21.902 -2.160 0.244 -2.081 H29 UHV 62 UHV H30 H30 H 0 1 N N N 9.031 6.812 22.663 -4.426 -0.681 -2.333 H30 UHV 63 # # 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 UHV C15 N2 DOUB Y N 1 UHV C15 C16 SING Y N 2 UHV N2 C14 SING Y N 3 UHV C16 C17 DOUB Y N 4 UHV C14 C13 DOUB Y N 5 UHV C17 C13 SING Y N 6 UHV C C1 SING N N 7 UHV C13 C3 SING N N 8 UHV O1 C4 DOUB N N 9 UHV C1 C2 SING N N 10 UHV O C2 DOUB N N 11 UHV C2 N SING N N 12 UHV C3 C4 SING N N 13 UHV C3 N SING N N 14 UHV C4 N1 SING N N 15 UHV N C18 SING N N 16 UHV C23 C21 SING N N 17 UHV C20 C18 SING Y N 18 UHV C20 C19 DOUB Y N 19 UHV C18 N3 DOUB Y N 20 UHV C12 C11 DOUB Y N 21 UHV C12 C5 SING Y N 22 UHV N1 C5 SING N N 23 UHV C11 C9 SING Y N 24 UHV C5 C6 DOUB Y N 25 UHV C19 C21 SING N N 26 UHV C19 O3 SING Y N 27 UHV C21 C22 SING N N 28 UHV C21 C24 SING N N 29 UHV N3 O3 SING Y N 30 UHV C9 O2 SING N N 31 UHV C9 C8 DOUB Y N 32 UHV C6 C8 SING Y N 33 UHV C6 C7 SING N N 34 UHV O2 C10 SING N N 35 UHV N1 H1 SING N N 36 UHV C7 H2 SING N N 37 UHV C7 H3 SING N N 38 UHV C7 H4 SING N N 39 UHV C8 H5 SING N N 40 UHV C10 H6 SING N N 41 UHV C10 H7 SING N N 42 UHV C10 H8 SING N N 43 UHV C15 H9 SING N N 44 UHV C17 H10 SING N N 45 UHV C20 H11 SING N N 46 UHV C22 H12 SING N N 47 UHV C22 H13 SING N N 48 UHV C22 H14 SING N N 49 UHV C24 H15 SING N N 50 UHV C24 H16 SING N N 51 UHV C24 H17 SING N N 52 UHV C3 H18 SING N N 53 UHV C16 H19 SING N N 54 UHV C14 H20 SING N N 55 UHV C23 H21 SING N N 56 UHV C23 H22 SING N N 57 UHV C23 H23 SING N N 58 UHV C1 H24 SING N N 59 UHV C1 H25 SING N N 60 UHV C H26 SING N N 61 UHV C H27 SING N N 62 UHV C H28 SING N N 63 UHV C12 H29 SING N N 64 UHV C11 H30 SING N N 65 # # 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 UHV SMILES ACDLabs 12.01 "N(c1c(cc(cc1)OC)C)C(=O)C(c2cccnc2)N(c3noc(c3)C(C)(C)C)C(=O)CC" UHV InChI InChI 1.03 "InChI=1S/C25H30N4O4/c1-7-22(30)29(21-14-20(33-28-21)25(3,4)5)23(17-9-8-12-26-15-17)24(31)27-19-11-10-18(32-6)13-16(19)2/h8-15,23H,7H2,1-6H3,(H,27,31)/t23-/m1/s1" UHV InChIKey InChI 1.03 UCJCNZJAAQBBMU-HSZRJFAPSA-N UHV SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N([C@@H](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3cc(on3)C(C)(C)C" UHV SMILES CACTVS 3.385 "CCC(=O)N([CH](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3cc(on3)C(C)(C)C" UHV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(c1cc(on1)C(C)(C)C)[C@H](c2cccnc2)C(=O)Nc3ccc(cc3C)OC" UHV SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(c1cc(on1)C(C)(C)C)C(c2cccnc2)C(=O)Nc3ccc(cc3C)OC" # # 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 UHV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide" UHV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(5-~{tert}-butyl-1,2-oxazol-3-yl)-~{N}-[(1~{R})-2-[(4-methoxy-2-methyl-phenyl)amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]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 UHV "Create component" 2020-05-18 RCSB UHV "Initial release" 2020-05-27 RCSB ##