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 
# 
