data_5U2 # _chem_comp.id 5U2 _chem_comp.name "5-[3,5-dimethoxy-4-[(3-oxidanylazetidin-1-yl)methyl]phenyl]-1,3-dimethyl-pyridin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-02 _chem_comp.pdbx_modified_date 2016-03-04 _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 344.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5U2 _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 5F1L _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 5U2 C4 C1 C 0 1 N N N 10.616 -3.056 4.765 -2.962 -0.560 1.067 C4 5U2 1 5U2 C6 C2 C 0 1 N N N 12.567 -4.394 4.932 -5.109 0.158 0.433 C6 5U2 2 5U2 C8 C3 C 0 1 N N N 12.771 -1.936 5.011 -4.865 -1.120 2.485 C8 5U2 3 5U2 C10 C4 C 0 1 Y N N 6.142 -4.956 4.041 1.192 1.007 -0.486 C10 5U2 4 5U2 N12 N1 N 0 1 N N N 3.527 -2.545 4.417 3.964 -0.498 0.319 N12 5U2 5 5U2 C13 C5 C 0 1 N N N 2.725 -1.510 2.807 5.680 0.149 1.262 C13 5U2 6 5U2 C15 C6 C 0 1 Y N N 8.327 -4.092 4.659 -0.951 -0.066 -0.278 C15 5U2 7 5U2 C17 C7 C 0 1 Y N N 6.307 -3.013 5.493 1.013 -1.378 -0.736 C17 5U2 8 5U2 C20 C8 C 0 1 N N N 5.435 -5.973 1.974 1.275 3.369 -0.228 C20 5U2 9 5U2 C22 C9 C 0 1 N N N 6.403 -1.479 7.353 0.743 -3.729 -0.967 C22 5U2 10 5U2 C24 C10 C 0 1 N N N 4.110 -2.077 3.145 5.391 -0.825 0.106 C24 5U2 11 5U2 C1 C11 C 0 1 N N N 11.779 -5.572 4.824 -4.580 0.772 -0.716 C1 5U2 12 5U2 C2 C12 C 0 1 N N N 10.428 -5.464 4.684 -3.242 0.697 -0.959 C2 5U2 13 5U2 C3 C13 C 0 1 N N N 9.818 -4.183 4.679 -2.413 0.019 -0.040 C3 5U2 14 5U2 N5 N2 N 0 1 N N N 11.975 -3.165 4.865 -4.297 -0.487 1.292 N5 5U2 15 5U2 O7 O1 O 0 1 N N N 13.777 -4.495 5.077 -6.308 0.211 0.654 O7 5U2 16 5U2 C9 C14 C 0 1 N N N 12.387 -6.952 4.843 -5.488 1.495 -1.677 C9 5U2 17 5U2 C11 C15 C 0 1 N N N 4.018 -3.872 4.829 3.270 -0.312 -0.963 C11 5U2 18 5U2 C14 C16 C 0 1 Y N N 7.538 -5.046 3.996 -0.173 1.089 -0.264 C14 5U2 19 5U2 C16 C17 C 0 1 Y N N 7.699 -3.102 5.427 -0.353 -1.302 -0.515 C16 5U2 20 5U2 C18 C18 C 0 1 Y N N 5.529 -3.950 4.798 1.785 -0.225 -0.721 C18 5U2 21 5U2 O19 O2 O 0 1 N N N 5.368 -5.880 3.398 1.951 2.134 -0.478 O19 5U2 22 5U2 O21 O3 O 0 1 N N N 5.716 -2.005 6.210 1.597 -2.583 -0.967 O21 5U2 23 5U2 C23 C19 C 0 1 N N N 2.251 -2.675 3.686 4.331 0.804 0.917 C23 5U2 24 5U2 O25 O4 O 0 1 N N N 2.384 -1.605 1.421 6.807 0.997 1.032 O25 5U2 25 5U2 H1 H1 H 0 1 N N N 10.159 -2.077 4.753 -2.329 -1.083 1.768 H1 5U2 26 5U2 H2 H2 H 0 1 N N N 13.838 -2.195 5.078 -4.869 -0.406 3.308 H2 5U2 27 5U2 H3 H3 H 0 1 N N N 12.606 -1.286 4.139 -5.885 -1.441 2.276 H3 5U2 28 5U2 H4 H4 H 0 1 N N N 12.464 -1.407 5.926 -4.261 -1.986 2.759 H4 5U2 29 5U2 H6 H6 H 0 1 N N N 2.540 -0.525 3.261 5.699 -0.327 2.243 H6 5U2 30 5U2 H7 H7 H 0 1 N N N 4.753 -6.762 1.625 1.995 4.187 -0.249 H7 5U2 31 5U2 H8 H8 H 0 1 N N N 5.140 -5.011 1.530 0.518 3.530 -0.996 H8 5U2 32 5U2 H9 H9 H 0 1 N N N 6.464 -6.217 1.671 0.798 3.330 0.751 H9 5U2 33 5U2 H10 H10 H 0 1 N N N 5.797 -0.683 7.811 1.334 -4.623 -1.163 H10 5U2 34 5U2 H11 H11 H 0 1 N N N 6.566 -2.284 8.085 0.257 -3.820 0.004 H11 5U2 35 5U2 H12 H12 H 0 1 N N N 7.373 -1.067 7.040 -0.014 -3.617 -1.743 H12 5U2 36 5U2 H13 H13 H 0 1 N N N 4.455 -2.878 2.475 5.643 -1.861 0.331 H13 5U2 37 5U2 H14 H14 H 0 1 N N N 4.903 -1.322 3.252 5.779 -0.491 -0.857 H14 5U2 38 5U2 H15 H15 H 0 1 N N N 9.823 -6.352 4.577 -2.821 1.155 -1.842 H15 5U2 39 5U2 H16 H16 H 0 1 N N N 13.478 -6.871 4.962 -6.516 1.438 -1.319 H16 5U2 40 5U2 H17 H17 H 0 1 N N N 11.968 -7.525 5.683 -5.185 2.539 -1.747 H17 5U2 41 5U2 H18 H18 H 0 1 N N N 12.158 -7.466 3.898 -5.420 1.030 -2.661 H18 5U2 42 5U2 H19 H19 H 0 1 N N N 3.672 -4.077 5.853 3.616 0.609 -1.433 H19 5U2 43 5U2 H20 H20 H 0 1 N N N 3.609 -4.630 4.145 3.483 -1.156 -1.618 H20 5U2 44 5U2 H21 H21 H 0 1 N N N 8.009 -5.850 3.451 -0.634 2.049 -0.080 H21 5U2 45 5U2 H22 H22 H 0 1 N N N 8.302 -2.395 5.978 -0.953 -2.200 -0.526 H22 5U2 46 5U2 H23 H23 H 0 1 N N N 1.353 -2.463 4.286 4.409 1.615 0.192 H23 5U2 47 5U2 H24 H24 H 0 1 N N N 2.120 -3.629 3.154 3.735 1.070 1.791 H24 5U2 48 5U2 H25 H25 H 0 1 N N N 1.519 -1.238 1.281 6.992 1.610 1.757 H25 5U2 49 # 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 5U2 O25 C13 SING N N 1 5U2 C20 O19 SING N N 2 5U2 C13 C24 SING N N 3 5U2 C13 C23 SING N N 4 5U2 C24 N12 SING N N 5 5U2 O19 C10 SING N N 6 5U2 C23 N12 SING N N 7 5U2 C14 C10 DOUB Y N 8 5U2 C14 C15 SING Y N 9 5U2 C10 C18 SING Y N 10 5U2 N12 C11 SING N N 11 5U2 C15 C3 SING N N 12 5U2 C15 C16 DOUB Y N 13 5U2 C3 C2 SING N N 14 5U2 C3 C4 DOUB N N 15 5U2 C2 C1 DOUB N N 16 5U2 C4 N5 SING N N 17 5U2 C18 C11 SING N N 18 5U2 C18 C17 DOUB Y N 19 5U2 C1 C9 SING N N 20 5U2 C1 C6 SING N N 21 5U2 N5 C6 SING N N 22 5U2 N5 C8 SING N N 23 5U2 C6 O7 DOUB N N 24 5U2 C16 C17 SING Y N 25 5U2 C17 O21 SING N N 26 5U2 O21 C22 SING N N 27 5U2 C4 H1 SING N N 28 5U2 C8 H2 SING N N 29 5U2 C8 H3 SING N N 30 5U2 C8 H4 SING N N 31 5U2 C13 H6 SING N N 32 5U2 C20 H7 SING N N 33 5U2 C20 H8 SING N N 34 5U2 C20 H9 SING N N 35 5U2 C22 H10 SING N N 36 5U2 C22 H11 SING N N 37 5U2 C22 H12 SING N N 38 5U2 C24 H13 SING N N 39 5U2 C24 H14 SING N N 40 5U2 C2 H15 SING N N 41 5U2 C9 H16 SING N N 42 5U2 C9 H17 SING N N 43 5U2 C9 H18 SING N N 44 5U2 C11 H19 SING N N 45 5U2 C11 H20 SING N N 46 5U2 C14 H21 SING N N 47 5U2 C16 H22 SING N N 48 5U2 C23 H23 SING N N 49 5U2 C23 H24 SING N N 50 5U2 O25 H25 SING N N 51 # 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 5U2 InChI InChI 1.03 "InChI=1S/C19H24N2O4/c1-12-5-14(8-20(2)19(12)23)13-6-17(24-3)16(18(7-13)25-4)11-21-9-15(22)10-21/h5-8,15,22H,9-11H2,1-4H3" 5U2 InChIKey InChI 1.03 YZIWDEXMYWHXDR-UHFFFAOYSA-N 5U2 SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1CN2CC(O)C2)C3=CN(C)C(=O)C(=C3)C" 5U2 SMILES CACTVS 3.385 "COc1cc(cc(OC)c1CN2CC(O)C2)C3=CN(C)C(=O)C(=C3)C" 5U2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=CC(=CN(C1=O)C)c2cc(c(c(c2)OC)CN3CC(C3)O)OC" 5U2 SMILES "OpenEye OEToolkits" 2.0.4 "CC1=CC(=CN(C1=O)C)c2cc(c(c(c2)OC)CN3CC(C3)O)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 5U2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[3,5-dimethoxy-4-[(3-oxidanylazetidin-1-yl)methyl]phenyl]-1,3-dimethyl-pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5U2 "Create component" 2015-12-02 EBI 5U2 "Initial release" 2016-03-09 RCSB #