data_JUE # _chem_comp.id JUE _chem_comp.name "~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-28 _chem_comp.pdbx_modified_date 2019-06-28 _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 419.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JUE _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 6R7A _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 JUE C1 C1 C 0 1 N N N 2.154 -23.907 23.694 -1.039 6.631 -0.322 C1 JUE 1 JUE O2 O1 O 0 1 N N N 1.446 -25.074 23.288 -1.280 5.539 -1.211 O2 JUE 2 JUE C3 C2 C 0 1 Y N N 0.745 -25.653 24.349 -1.101 4.287 -0.713 C3 JUE 3 JUE C4 C3 C 0 1 Y N N 0.403 -26.983 24.208 -0.707 4.113 0.605 C4 JUE 4 JUE C5 C4 C 0 1 Y N N -0.303 -27.637 25.202 -0.526 2.839 1.109 C5 JUE 5 JUE C6 C5 C 0 1 Y N N -0.677 -26.964 26.351 -0.737 1.738 0.300 C6 JUE 6 JUE C7 C6 C 0 1 Y N N -0.348 -25.626 26.480 -1.130 1.909 -1.015 C7 JUE 7 JUE C8 C7 C 0 1 Y N N 0.360 -24.969 25.491 -1.318 3.180 -1.522 C8 JUE 8 JUE C9 C8 C 0 1 N N R -1.474 -27.691 27.394 -0.539 0.350 0.851 C9 JUE 9 JUE N10 N1 N 0 1 N N N -1.229 -27.291 28.775 -1.592 -0.532 0.344 N10 JUE 10 JUE C11 C9 C 0 1 N N N -2.001 -27.733 29.846 -2.783 -0.592 0.973 C11 JUE 11 JUE O12 O2 O 0 1 N N N -2.833 -28.629 29.803 -2.982 0.086 1.962 O12 JUE 12 JUE C13 C10 C 0 1 N N N -1.814 -27.007 31.129 -3.846 -1.482 0.461 C13 JUE 13 JUE C14 C11 C 0 1 N N N -1.564 -25.696 31.083 -3.601 -2.301 -0.725 C14 JUE 14 JUE N15 N2 N 0 1 N N N -1.416 -25.006 32.258 -4.490 -3.109 -1.232 N15 JUE 15 JUE C16 C12 C 0 1 N N N -1.535 -25.572 33.524 -5.713 -3.262 -0.712 C16 JUE 16 JUE O17 O3 O 0 1 N N N -1.414 -24.947 34.571 -6.507 -4.027 -1.221 O17 JUE 17 JUE C18 C13 C 0 1 N N N -1.823 -27.031 33.570 -6.094 -2.470 0.519 C18 JUE 18 JUE C19 C14 C 0 1 N N N -1.944 -27.669 32.397 -5.044 -1.541 1.097 C19 JUE 19 JUE C20 C15 C 0 1 N N N -2.924 -27.419 27.098 0.806 -0.174 0.420 C20 JUE 20 JUE O21 O4 O 0 1 N N N -3.460 -26.364 27.405 0.878 -1.186 -0.245 O21 JUE 21 JUE N22 N3 N 0 1 N N N -3.514 -28.479 26.438 1.930 0.481 0.775 N22 JUE 22 JUE C23 C16 C 0 1 Y N N -4.715 -28.401 25.709 3.182 -0.064 0.470 C23 JUE 23 JUE C24 C17 C 0 1 Y N N -4.915 -29.274 24.658 4.252 0.772 0.177 C24 JUE 24 JUE C25 C18 C 0 1 Y N N -6.098 -29.235 23.946 5.488 0.232 -0.118 C25 JUE 25 JUE C26 C19 C 0 1 Y N N -7.093 -28.324 24.272 5.662 -1.139 -0.122 C26 JUE 26 JUE C27 C20 C 0 1 Y N N -6.880 -27.453 25.325 4.599 -1.975 0.169 C27 JUE 27 JUE C28 C21 C 0 1 Y N N -5.710 -27.503 26.047 3.360 -1.441 0.465 C28 JUE 28 JUE C29 C22 C 0 1 N N N -8.389 -28.219 23.510 7.012 -1.725 -0.445 C29 JUE 29 JUE C30 C23 C 0 1 N N N -9.590 -28.264 24.431 7.506 -2.553 0.743 C30 JUE 30 JUE C31 C24 C 0 1 N N N -8.553 -29.244 22.408 6.897 -2.623 -1.679 C31 JUE 31 JUE H1 H1 H 0 1 N N N 2.690 -23.484 22.832 -1.709 6.557 0.535 H1 JUE 32 JUE H2 H2 H 0 1 N N N 1.443 -23.164 24.084 -0.005 6.598 0.023 H2 JUE 33 JUE H3 H3 H 0 1 N N N 2.876 -24.171 24.481 -1.218 7.571 -0.844 H3 JUE 34 JUE H4 H4 H 0 1 N N N 0.689 -27.518 23.314 -0.541 4.973 1.238 H4 JUE 35 JUE H5 H5 H 0 1 N N N -0.563 -28.678 25.080 -0.220 2.704 2.135 H5 JUE 36 JUE H6 H6 H 0 1 N N N -0.649 -25.087 27.366 -1.293 1.047 -1.645 H6 JUE 37 JUE H7 H7 H 0 1 N N N 0.612 -23.925 25.608 -1.628 3.313 -2.547 H7 JUE 38 JUE H8 H8 H 0 1 N N N -1.290 -28.771 27.290 -0.585 0.382 1.940 H8 JUE 39 JUE H9 H9 H 0 1 N N N -0.469 -26.669 28.962 -1.433 -1.074 -0.445 H9 JUE 40 JUE H10 H10 H 0 1 N N N -1.480 -25.187 30.134 -2.636 -2.234 -1.204 H10 JUE 41 JUE H11 H11 H 0 1 N N N -2.767 -27.165 34.118 -6.975 -1.875 0.276 H11 JUE 42 JUE H12 H12 H 0 1 N N N -1.005 -27.512 34.126 -6.376 -3.177 1.299 H12 JUE 43 JUE H13 H13 H 0 1 N N N -2.149 -28.729 32.406 -5.243 -0.946 1.976 H13 JUE 44 JUE H14 H14 H 0 1 N N N -3.054 -29.366 26.481 1.870 1.329 1.241 H14 JUE 45 JUE H15 H15 H 0 1 N N N -4.148 -29.986 24.393 4.117 1.844 0.179 H15 JUE 46 JUE H16 H16 H 0 1 N N N -6.250 -29.921 23.126 6.320 0.882 -0.346 H16 JUE 47 JUE H17 H17 H 0 1 N N N -7.638 -26.728 25.582 4.738 -3.046 0.164 H17 JUE 48 JUE H18 H18 H 0 1 N N N -5.568 -26.836 26.884 2.532 -2.094 0.697 H18 JUE 49 JUE H19 H19 H 0 1 N N N -8.396 -27.230 23.028 7.719 -0.920 -0.646 H19 JUE 50 JUE H20 H20 H 0 1 N N N -9.468 -27.518 25.230 6.799 -3.358 0.944 H20 JUE 51 JUE H21 H21 H 0 1 N N N -10.501 -28.040 23.857 8.483 -2.977 0.510 H21 JUE 52 JUE H22 H22 H 0 1 N N N -9.674 -29.267 24.875 7.588 -1.914 1.622 H22 JUE 53 JUE H23 H23 H 0 1 N N N -9.521 -29.094 21.908 6.545 -2.033 -2.525 H23 JUE 54 JUE H24 H24 H 0 1 N N N -7.740 -29.128 21.676 7.874 -3.046 -1.912 H24 JUE 55 JUE H25 H25 H 0 1 N N N -8.516 -30.255 22.839 6.190 -3.428 -1.478 H25 JUE 56 # # 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 JUE C31 C29 SING N N 1 JUE O2 C1 SING N N 2 JUE O2 C3 SING N N 3 JUE C29 C26 SING N N 4 JUE C29 C30 SING N N 5 JUE C25 C26 DOUB Y N 6 JUE C25 C24 SING Y N 7 JUE C4 C3 DOUB Y N 8 JUE C4 C5 SING Y N 9 JUE C26 C27 SING Y N 10 JUE C3 C8 SING Y N 11 JUE C24 C23 DOUB Y N 12 JUE C5 C6 DOUB Y N 13 JUE C27 C28 DOUB Y N 14 JUE C8 C7 DOUB Y N 15 JUE C23 C28 SING Y N 16 JUE C23 N22 SING N N 17 JUE C6 C7 SING Y N 18 JUE C6 C9 SING N N 19 JUE N22 C20 SING N N 20 JUE C20 C9 SING N N 21 JUE C20 O21 DOUB N N 22 JUE C9 N10 SING N N 23 JUE N10 C11 SING N N 24 JUE O12 C11 DOUB N N 25 JUE C11 C13 SING N N 26 JUE C14 C13 SING N N 27 JUE C14 N15 DOUB N N 28 JUE C13 C19 DOUB N N 29 JUE N15 C16 SING N N 30 JUE C19 C18 SING N N 31 JUE C16 C18 SING N N 32 JUE C16 O17 DOUB N N 33 JUE C1 H1 SING N N 34 JUE C1 H2 SING N N 35 JUE C1 H3 SING N N 36 JUE C4 H4 SING N N 37 JUE C5 H5 SING N N 38 JUE C7 H6 SING N N 39 JUE C8 H7 SING N N 40 JUE C9 H8 SING N N 41 JUE N10 H9 SING N N 42 JUE C14 H10 SING N N 43 JUE C18 H11 SING N N 44 JUE C18 H12 SING N N 45 JUE C19 H13 SING N N 46 JUE N22 H14 SING N N 47 JUE C24 H15 SING N N 48 JUE C25 H16 SING N N 49 JUE C27 H17 SING N N 50 JUE C28 H18 SING N N 51 JUE C29 H19 SING N N 52 JUE C30 H20 SING N N 53 JUE C30 H21 SING N N 54 JUE C30 H22 SING N N 55 JUE C31 H23 SING N N 56 JUE C31 H24 SING N N 57 JUE C31 H25 SING N N 58 # # 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 JUE InChI InChI 1.03 "InChI=1S/C24H25N3O4/c1-15(2)16-4-9-19(10-5-16)26-24(30)22(17-6-11-20(31-3)12-7-17)27-23(29)18-8-13-21(28)25-14-18/h4-12,14-15,22H,13H2,1-3H3,(H,26,30)(H,27,29)/t22-/m1/s1" JUE InChIKey InChI 1.03 YAYNXABYSCGEEK-JOCHJYFZSA-N JUE SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[C@@H](NC(=O)C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C" JUE SMILES CACTVS 3.385 "COc1ccc(cc1)[CH](NC(=O)C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C" JUE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc(cc1)NC(=O)[C@@H](c2ccc(cc2)OC)NC(=O)C3=CCC(=O)N=C3" JUE SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc(cc1)NC(=O)C(c2ccc(cc2)OC)NC(=O)C3=CCC(=O)N=C3" # _pdbx_chem_comp_identifier.comp_id JUE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JUE "Create component" 2019-03-28 EBI JUE "Initial release" 2019-07-03 RCSB ##