data_UJ4 # _chem_comp.id UJ4 _chem_comp.name "N-{4-[(1S)-1-methoxyethyl]phenyl}-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 "C27 H31 N3 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 461.553 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UJ4 _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 5RH9 _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 UJ4 N1 N1 N 0 1 N N N 8.066 2.064 22.671 -2.317 1.251 0.130 N1 UJ4 1 UJ4 C4 C1 C 0 1 N N N 8.353 1.224 21.646 -1.133 1.049 -0.482 C4 UJ4 2 UJ4 C5 C2 C 0 1 Y N N 8.800 3.226 23.032 -3.349 0.315 -0.015 C5 UJ4 3 UJ4 C6 C3 C 0 1 Y N N 9.974 3.096 23.804 -4.308 0.179 0.981 C6 UJ4 4 UJ4 C7 C4 C 0 1 N N N 10.536 1.755 24.197 -4.238 1.038 2.217 C7 UJ4 5 UJ4 C8 C5 C 0 1 Y N N 10.638 4.251 24.198 -5.325 -0.744 0.838 C8 UJ4 6 UJ4 C10 C6 C 0 1 N N N 11.939 6.583 25.064 -6.401 -3.218 -1.641 C10 UJ4 7 UJ4 C13 C7 C 0 1 Y N N 6.610 0.476 19.963 0.356 2.025 1.216 C13 UJ4 8 UJ4 C15 C8 C 0 1 Y N N 5.512 1.084 17.533 0.965 1.982 3.866 C15 UJ4 9 UJ4 C17 C9 C 0 1 Y N N 5.397 1.147 19.903 0.769 3.201 1.824 C17 UJ4 10 UJ4 C20 C10 C 0 1 Y N N 11.142 -1.791 22.439 2.056 -1.999 -0.931 C20 UJ4 11 UJ4 C21 C11 C 0 1 Y N N 11.122 -1.694 23.824 3.114 -1.985 -0.040 C21 UJ4 12 UJ4 C22 C12 C 0 1 Y N N 9.892 -1.574 24.458 3.529 -0.793 0.525 C22 UJ4 13 UJ4 C24 C13 C 0 1 N N S 12.406 -1.524 24.602 3.815 -3.270 0.315 C24 UJ4 14 UJ4 C26 C14 C 0 1 N N N 13.000 -3.423 25.872 6.052 -4.121 0.187 C26 UJ4 15 UJ4 O1 O1 O 0 1 N N N 9.378 1.300 20.979 -0.987 0.098 -1.221 O1 UJ4 16 UJ4 C12 C15 C 0 1 Y N N 8.340 4.487 22.648 -3.418 -0.472 -1.156 C12 UJ4 17 UJ4 C11 C16 C 0 1 Y N N 9.037 5.620 23.033 -4.436 -1.394 -1.298 C11 UJ4 18 UJ4 C9 C17 C 0 1 Y N N 10.172 5.501 23.822 -5.390 -1.534 -0.301 C9 UJ4 19 UJ4 O2 O2 O 0 1 N N N 10.785 6.665 24.219 -6.392 -2.443 -0.441 O2 UJ4 20 UJ4 C3 C18 C 0 1 N N R 7.277 0.180 21.300 0.008 2.005 -0.250 C3 UJ4 21 UJ4 C16 C19 C 0 1 Y N N 4.838 1.464 18.679 1.078 3.173 3.175 C16 UJ4 22 UJ4 N2 N2 N 0 1 Y N N 6.681 0.435 17.551 0.575 0.881 3.255 N2 UJ4 23 UJ4 C14 C20 C 0 1 Y N N 7.203 0.146 18.750 0.272 0.871 1.971 C14 UJ4 24 UJ4 N N3 N 0 1 N N N 7.559 -1.259 21.575 1.175 1.569 -1.022 N UJ4 25 UJ4 C2 C21 C 0 1 N N N 6.732 -2.280 21.196 1.620 2.319 -2.050 C2 UJ4 26 UJ4 O O3 O 0 1 N N N 5.680 -2.073 20.620 1.048 3.347 -2.344 O UJ4 27 UJ4 C1 C22 C 0 1 N N N 7.150 -3.697 21.495 2.829 1.879 -2.835 C1 UJ4 28 UJ4 C C23 C 0 1 N N N 7.152 -4.536 20.243 3.229 2.982 -3.817 C UJ4 29 UJ4 C18 C24 C 0 1 Y N N 8.753 -1.502 22.340 1.826 0.376 -0.693 C18 UJ4 30 UJ4 C23 C25 C 0 1 Y N N 8.718 -1.466 23.732 2.888 0.387 0.201 C23 UJ4 31 UJ4 C19 C26 C 0 1 Y N N 9.975 -1.699 21.699 1.415 -0.822 -1.263 C19 UJ4 32 UJ4 C25 C27 C 0 1 N N N 13.361 -0.556 23.938 3.214 -3.840 1.602 C25 UJ4 33 UJ4 O3 O4 O 0 1 N N N 13.152 -2.730 24.643 5.207 -3.015 0.512 O3 UJ4 34 UJ4 H1 H1 H 0 1 N N N 7.263 1.845 23.225 -2.452 2.043 0.674 H1 UJ4 35 UJ4 H2 H2 H 0 1 N N N 11.236 1.409 23.422 -4.802 1.956 2.054 H2 UJ4 36 UJ4 H3 H3 H 0 1 N N N 11.067 1.847 25.156 -4.664 0.495 3.061 H3 UJ4 37 UJ4 H4 H4 H 0 1 N N N 9.715 1.030 24.300 -3.197 1.283 2.431 H4 UJ4 38 UJ4 H5 H5 H 0 1 N N N 11.528 4.174 24.805 -6.070 -0.850 1.612 H5 UJ4 39 UJ4 H6 H6 H 0 1 N N N 12.304 7.597 25.287 -6.484 -2.555 -2.502 H6 UJ4 40 UJ4 H7 H7 H 0 1 N N N 11.671 6.076 26.002 -5.476 -3.790 -1.711 H7 UJ4 41 UJ4 H8 H8 H 0 1 N N N 12.729 6.013 24.552 -7.250 -3.902 -1.626 H8 UJ4 42 UJ4 H9 H9 H 0 1 N N N 5.072 1.323 16.576 1.205 1.951 4.919 H9 UJ4 43 UJ4 H10 H10 H 0 1 N N N 4.888 1.422 20.815 0.849 4.117 1.257 H10 UJ4 44 UJ4 H11 H11 H 0 1 N N N 12.083 -1.941 21.931 1.734 -2.931 -1.371 H11 UJ4 45 UJ4 H12 H12 H 0 1 N N N 9.851 -1.565 25.537 4.355 -0.785 1.221 H12 UJ4 46 UJ4 H13 H13 H 0 1 N N N 12.175 -1.172 25.618 3.688 -3.989 -0.494 H13 UJ4 47 UJ4 H14 H14 H 0 1 N N N 13.597 -4.346 25.849 7.092 -3.847 0.363 H14 UJ4 48 UJ4 H15 H15 H 0 1 N N N 13.345 -2.784 26.698 5.790 -4.975 0.812 H15 UJ4 49 UJ4 H16 H16 H 0 1 N N N 11.940 -3.676 26.022 5.918 -4.384 -0.862 H16 UJ4 50 UJ4 H17 H17 H 0 1 N N N 7.444 4.579 22.053 -2.676 -0.363 -1.933 H17 UJ4 51 UJ4 H18 H18 H 0 1 N N N 8.697 6.596 22.719 -4.490 -2.007 -2.186 H18 UJ4 52 UJ4 H19 H19 H 0 1 N N N 6.480 0.414 22.021 -0.285 3.005 -0.568 H19 UJ4 53 UJ4 H20 H20 H 0 1 N N N 3.899 1.995 18.619 1.403 4.070 3.680 H20 UJ4 54 UJ4 H21 H21 H 0 1 N N N 8.147 -0.378 18.776 -0.044 -0.050 1.505 H21 UJ4 55 UJ4 H22 H22 H 0 1 N N N 6.447 -4.134 22.220 3.655 1.684 -2.151 H22 UJ4 56 UJ4 H23 H23 H 0 1 N N N 8.163 -3.690 21.925 2.593 0.969 -3.387 H23 UJ4 57 UJ4 H24 H24 H 0 1 N N N 7.460 -5.563 20.490 2.403 3.176 -4.501 H24 UJ4 58 UJ4 H25 H25 H 0 1 N N N 6.141 -4.551 19.810 3.466 3.891 -3.265 H25 UJ4 59 UJ4 H26 H26 H 0 1 N N N 7.856 -4.107 19.515 4.103 2.664 -4.384 H26 UJ4 60 UJ4 H27 H27 H 0 1 N N N 7.774 -1.354 24.245 3.211 1.316 0.647 H27 UJ4 61 UJ4 H28 H28 H 0 1 N N N 10.012 -1.780 20.623 0.589 -0.834 -1.959 H28 UJ4 62 UJ4 H29 H29 H 0 1 N N N 14.276 -0.469 24.543 3.341 -3.121 2.411 H29 UJ4 63 UJ4 H30 H30 H 0 1 N N N 13.619 -0.926 22.935 2.152 -4.035 1.452 H30 UJ4 64 UJ4 H31 H31 H 0 1 N N N 12.883 0.431 23.853 3.721 -4.770 1.859 H31 UJ4 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 UJ4 C15 N2 DOUB Y N 1 UJ4 C15 C16 SING Y N 2 UJ4 N2 C14 SING Y N 3 UJ4 C16 C17 DOUB Y N 4 UJ4 C14 C13 DOUB Y N 5 UJ4 C17 C13 SING Y N 6 UJ4 C13 C3 SING N N 7 UJ4 C C1 SING N N 8 UJ4 O C2 DOUB N N 9 UJ4 O1 C4 DOUB N N 10 UJ4 C2 C1 SING N N 11 UJ4 C2 N SING N N 12 UJ4 C3 N SING N N 13 UJ4 C3 C4 SING N N 14 UJ4 N C18 SING N N 15 UJ4 C4 N1 SING N N 16 UJ4 C19 C18 DOUB Y N 17 UJ4 C19 C20 SING Y N 18 UJ4 C18 C23 SING Y N 19 UJ4 C20 C21 DOUB Y N 20 UJ4 C12 C5 DOUB Y N 21 UJ4 C12 C11 SING Y N 22 UJ4 N1 C5 SING N N 23 UJ4 C5 C6 SING Y N 24 UJ4 C11 C9 DOUB Y N 25 UJ4 C23 C22 DOUB Y N 26 UJ4 C6 C7 SING N N 27 UJ4 C6 C8 DOUB Y N 28 UJ4 C9 C8 SING Y N 29 UJ4 C9 O2 SING N N 30 UJ4 C21 C22 SING Y N 31 UJ4 C21 C24 SING N N 32 UJ4 C25 C24 SING N N 33 UJ4 O2 C10 SING N N 34 UJ4 C24 O3 SING N N 35 UJ4 O3 C26 SING N N 36 UJ4 N1 H1 SING N N 37 UJ4 C7 H2 SING N N 38 UJ4 C7 H3 SING N N 39 UJ4 C7 H4 SING N N 40 UJ4 C8 H5 SING N N 41 UJ4 C10 H6 SING N N 42 UJ4 C10 H7 SING N N 43 UJ4 C10 H8 SING N N 44 UJ4 C15 H9 SING N N 45 UJ4 C17 H10 SING N N 46 UJ4 C20 H11 SING N N 47 UJ4 C22 H12 SING N N 48 UJ4 C24 H13 SING N N 49 UJ4 C26 H14 SING N N 50 UJ4 C26 H15 SING N N 51 UJ4 C26 H16 SING N N 52 UJ4 C12 H17 SING N N 53 UJ4 C11 H18 SING N N 54 UJ4 C3 H19 SING N N 55 UJ4 C16 H20 SING N N 56 UJ4 C14 H21 SING N N 57 UJ4 C1 H22 SING N N 58 UJ4 C1 H23 SING N N 59 UJ4 C H24 SING N N 60 UJ4 C H25 SING N N 61 UJ4 C H26 SING N N 62 UJ4 C23 H27 SING N N 63 UJ4 C19 H28 SING N N 64 UJ4 C25 H29 SING N N 65 UJ4 C25 H30 SING N N 66 UJ4 C25 H31 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 UJ4 SMILES ACDLabs 12.01 "N(c1c(C)cc(cc1)OC)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(OC)C)C(CC)=O" UJ4 InChI InChI 1.03 "InChI=1S/C27H31N3O4/c1-6-25(31)30(22-11-9-20(10-12-22)19(3)33-4)26(21-8-7-15-28-17-21)27(32)29-24-14-13-23(34-5)16-18(24)2/h7-17,19,26H,6H2,1-5H3,(H,29,32)/t19-,26+/m0/s1" UJ4 InChIKey InChI 1.03 QDPHPMZTNKBBHJ-AFMDSPMNSA-N UJ4 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N([C@@H](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3ccc(cc3)[C@H](C)OC" UJ4 SMILES CACTVS 3.385 "CCC(=O)N([CH](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3ccc(cc3)[CH](C)OC" UJ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(c1ccc(cc1)[C@H](C)OC)[C@H](c2cccnc2)C(=O)Nc3ccc(cc3C)OC" UJ4 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(c1ccc(cc1)C(C)OC)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 UJ4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide" UJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[(1~{S})-1-methoxyethyl]phenyl]-~{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 UJ4 "Create component" 2020-05-18 RCSB UJ4 "Initial release" 2020-05-27 RCSB ##