data_0E0 # _chem_comp.id 0E0 _chem_comp.name "(3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-01 _chem_comp.pdbx_modified_date 2015-08-07 _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 273.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0E0 _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 4G9X _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 0E0 C1 C1 C 0 1 N N N 8.202 42.451 17.367 0.298 0.837 0.034 C1 0E0 1 0E0 N2 N2 N 0 1 N N N 7.794 41.636 16.329 1.182 1.888 0.023 N2 0E0 2 0E0 C3 C3 C 0 1 N N N 8.225 41.727 15.010 2.516 1.725 -0.003 C3 0E0 3 0E0 O4 O4 O 0 1 N N N 7.810 40.959 14.147 3.256 2.692 -0.010 O4 0E0 4 0E0 C5 C5 C 0 1 Y N N 9.218 42.815 14.710 3.067 0.367 -0.023 C5 0E0 5 0E0 C6 C6 C 0 1 Y N N 9.662 43.678 15.784 2.161 -0.717 -0.015 C6 0E0 6 0E0 C7 C7 C 0 1 N N N 9.111 43.469 17.161 0.721 -0.435 0.017 C7 0E0 7 0E0 C8 C8 C 0 1 N N N 9.537 44.347 18.322 -0.234 -1.599 0.012 C8 0E0 8 0E0 O9 O9 O 0 1 N N N 8.629 44.241 19.433 -1.540 -1.180 0.403 O9 0E0 9 0E0 C10 C10 C 0 1 N N R 8.432 42.870 19.863 -2.001 -0.043 -0.339 C10 0E0 10 0E0 C11 C11 C 0 1 N N N 7.805 42.859 21.301 -3.479 0.206 -0.035 C11 0E0 11 0E0 C12 C12 C 0 1 N N N 6.406 43.531 21.349 -3.965 1.420 -0.829 C12 0E0 12 0E0 C13 C13 C 0 1 N N N 8.796 43.623 22.241 -4.297 -1.025 -0.433 C13 0E0 13 0E0 O14 O14 O 0 1 N N N 8.400 43.583 23.609 -5.678 -0.791 -0.150 O14 0E0 14 0E0 C15 C15 C 0 1 N N N 7.647 41.404 21.802 -3.655 0.472 1.462 C15 0E0 15 0E0 C16 C16 C 0 1 N N N 7.596 42.168 18.739 -1.176 1.171 0.071 C16 0E0 16 0E0 C17 C17 C 0 1 Y N N 10.616 44.705 15.466 2.651 -2.024 -0.034 C17 0E0 17 0E0 C18 C18 C 0 1 Y N N 11.105 44.860 14.140 4.001 -2.236 -0.058 C18 0E0 18 0E0 C19 C19 C 0 1 Y N N 10.652 44.000 13.103 4.891 -1.170 -0.065 C19 0E0 19 0E0 C20 C20 C 0 1 Y N N 9.711 42.977 13.385 4.440 0.121 -0.048 C20 0E0 20 0E0 H2 H2 H 0 1 N N N 10.540 44.039 18.652 -0.278 -2.024 -0.991 H2 0E0 21 0E0 H3 H3 H 0 1 N N N 9.567 45.394 17.985 0.122 -2.359 0.708 H3 0E0 22 0E0 H4 H4 H 0 1 N N N 9.408 42.365 19.920 -1.870 -0.223 -1.406 H4 0E0 23 0E0 H5 H5 H 0 1 N N N 6.016 43.495 22.377 -3.841 1.230 -1.895 H5 0E0 24 0E0 H6 H6 H 0 1 N N N 6.492 44.579 21.026 -5.019 1.598 -0.613 H6 0E0 25 0E0 H7 H7 H 0 1 N N N 5.719 42.995 20.677 -3.383 2.297 -0.545 H7 0E0 26 0E0 H8 H8 H 0 1 N N N 9.792 43.164 22.150 -4.172 -1.214 -1.500 H8 0E0 27 0E0 H9 H9 H 0 1 N N N 8.846 44.674 21.920 -3.950 -1.890 0.132 H9 0E0 28 0E0 H10 H10 H 0 1 N N N 9.031 44.059 24.136 -6.256 -1.532 -0.378 H10 0E0 29 0E0 H11 H11 H 0 1 N N N 7.207 41.409 22.810 -3.073 1.349 1.745 H11 0E0 30 0E0 H12 H12 H 0 1 N N N 6.988 40.850 21.117 -4.708 0.650 1.678 H12 0E0 31 0E0 H13 H13 H 0 1 N N N 8.634 40.918 21.835 -3.309 -0.393 2.027 H13 0E0 32 0E0 H14 H14 H 0 1 N N N 6.564 42.548 18.764 -1.455 1.462 1.083 H14 0E0 33 0E0 H15 H15 H 0 1 N N N 7.591 41.082 18.916 -1.376 1.998 -0.610 H15 0E0 34 0E0 H16 H16 H 0 1 N N N 10.966 45.367 16.244 1.968 -2.861 -0.028 H16 0E0 35 0E0 H17 H17 H 0 1 N N N 11.824 45.635 13.920 4.381 -3.247 -0.073 H17 0E0 36 0E0 H18 H18 H 0 1 N N N 11.025 44.126 12.097 5.954 -1.362 -0.084 H18 0E0 37 0E0 H19 H19 H 0 1 N N N 9.370 42.323 12.596 5.140 0.943 -0.053 H19 0E0 38 0E0 H20 H20 H 0 1 N N N 7.132 40.919 16.545 0.827 2.791 0.035 H20 0E0 39 # 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 0E0 C19 C20 DOUB Y N 1 0E0 C19 C18 SING Y N 2 0E0 C20 C5 SING Y N 3 0E0 C18 C17 DOUB Y N 4 0E0 O4 C3 DOUB N N 5 0E0 C5 C3 SING N N 6 0E0 C5 C6 DOUB Y N 7 0E0 C3 N2 SING N N 8 0E0 C17 C6 SING Y N 9 0E0 C6 C7 SING N N 10 0E0 N2 C1 SING N N 11 0E0 C7 C1 DOUB N N 12 0E0 C7 C8 SING N N 13 0E0 C1 C16 SING N N 14 0E0 C8 O9 SING N N 15 0E0 C16 C10 SING N N 16 0E0 O9 C10 SING N N 17 0E0 C10 C11 SING N N 18 0E0 C11 C12 SING N N 19 0E0 C11 C15 SING N N 20 0E0 C11 C13 SING N N 21 0E0 C13 O14 SING N N 22 0E0 C8 H2 SING N N 23 0E0 C8 H3 SING N N 24 0E0 C10 H4 SING N N 25 0E0 C12 H5 SING N N 26 0E0 C12 H6 SING N N 27 0E0 C12 H7 SING N N 28 0E0 C13 H8 SING N N 29 0E0 C13 H9 SING N N 30 0E0 O14 H10 SING N N 31 0E0 C15 H11 SING N N 32 0E0 C15 H12 SING N N 33 0E0 C15 H13 SING N N 34 0E0 C16 H14 SING N N 35 0E0 C16 H15 SING N N 36 0E0 C17 H16 SING N N 37 0E0 C18 H17 SING N N 38 0E0 C19 H18 SING N N 39 0E0 C20 H19 SING N N 40 0E0 N2 H20 SING N N 41 # 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 0E0 SMILES ACDLabs 12.01 "O=C2c1c(cccc1)C3=C(N2)CC(OC3)C(C)(C)CO" 0E0 InChI InChI 1.03 "InChI=1S/C16H19NO3/c1-16(2,9-18)14-7-13-12(8-20-14)10-5-3-4-6-11(10)15(19)17-13/h3-6,14,18H,7-9H2,1-2H3,(H,17,19)/t14-/m1/s1" 0E0 InChIKey InChI 1.03 PZJOZWXZBQXTLD-CQSZACIVSA-N 0E0 SMILES_CANONICAL CACTVS 3.370 "CC(C)(CO)[C@H]1CC2=C(CO1)c3ccccc3C(=O)N2" 0E0 SMILES CACTVS 3.370 "CC(C)(CO)[CH]1CC2=C(CO1)c3ccccc3C(=O)N2" 0E0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(CO)[C@H]1CC2=C(CO1)c3ccccc3C(=O)N2" 0E0 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(CO)C1CC2=C(CO1)c3ccccc3C(=O)N2" # 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 0E0 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one" 0E0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-3-(2-methyl-1-oxidanyl-propan-2-yl)-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-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 0E0 "Create component" 2012-08-01 RCSB 0E0 "Initial release" 2015-08-12 RCSB #