data_JQA
# 
_chem_comp.id                                    JQA 
_chem_comp.name                                  "(4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-12 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        272.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JQA 
_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        5QGB 
_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 
JQA N1  N1  N 0 1 N N N 46.896 -14.697 -25.009 3.925  0.557  -0.889 N1  JQA 1  
JQA C4  C1  C 0 1 N N R 46.338 -15.871 -25.768 3.024  1.491  -0.251 C4  JQA 2  
JQA C5  C2  C 0 1 N N N 45.287 -15.552 -26.844 2.783  1.495  1.233  C5  JQA 3  
JQA C6  C3  C 0 1 N N N 43.854 -15.885 -26.400 1.258  1.398  1.580  C6  JQA 4  
JQA C7  C4  C 0 1 N N R 43.679 -15.202 -25.063 0.784  0.153  0.966  C7  JQA 5  
JQA C8  C5  C 0 1 N N R 44.620 -15.860 -24.095 1.081  0.161  -0.559 C8  JQA 6  
JQA C10 C6  C 0 1 N N N 41.097 -15.111 -24.697 -1.596 -0.601 1.587  C10 JQA 7  
JQA C13 C7  C 0 1 Y N N 40.653 -18.743 -23.715 -4.173 -0.195 -1.142 C13 JQA 8  
JQA C15 C8  C 0 1 Y N N 39.324 -18.317 -25.640 -3.490 1.981  -0.413 C15 JQA 9  
JQA O1  O1  O 0 1 N N N 41.904 -13.914 -22.257 -0.705 -2.800 0.034  O1  JQA 10 
JQA C1  C9  C 0 1 N N N 42.773 -14.379 -22.974 0.115  -1.936 0.269  C1  JQA 11 
JQA O2  O2  O 0 1 N N N 44.070 -14.286 -22.556 1.408  -2.105 -0.154 O2  JQA 12 
JQA C2  C10 C 0 1 N N R 45.074 -14.537 -23.588 2.187  -0.927 -0.382 C2  JQA 13 
JQA C3  C11 C 0 1 N N N 46.586 -14.596 -23.566 3.206  -0.641 -1.464 C3  JQA 14 
JQA C9  C12 C 0 1 N N N 45.682 -16.753 -24.726 1.688  1.479  -0.992 C9  JQA 15 
JQA N2  N2  N 0 1 N N N 42.481 -14.942 -24.236 -0.295 -0.794 0.966  N2  JQA 16 
JQA C11 C13 C 0 1 Y N N 40.633 -16.543 -24.687 -2.539 0.028  0.594  C11 JQA 17 
JQA C12 C14 C 0 1 Y N N 41.075 -17.424 -23.713 -3.308 -0.772 -0.230 C12 JQA 18 
JQA C14 C15 C 0 1 Y N N 39.779 -19.181 -24.680 -4.264 1.181  -1.233 C14 JQA 19 
JQA C16 C16 C 0 1 Y N N 39.747 -16.999 -25.647 -2.625 1.404  0.498  C16 JQA 20 
JQA H4  H1  H 0 1 N N N 47.891 -14.730 -25.098 4.469  1.018  -1.603 H4  JQA 21 
JQA H5  H3  H 0 1 N N N 47.166 -16.424 -26.236 3.439  2.472  -0.472 H5  JQA 22 
JQA H6  H4  H 0 1 N N N 45.520 -16.137 -27.746 3.310  0.656  1.689  H6  JQA 23 
JQA H7  H5  H 0 1 N N N 45.341 -14.479 -27.079 3.181  2.423  1.652  H7  JQA 24 
JQA H8  H6  H 0 1 N N N 43.126 -15.498 -27.128 1.128  1.361  2.665  H8  JQA 25 
JQA H9  H7  H 0 1 N N N 43.726 -16.973 -26.296 0.722  2.259  1.180  H9  JQA 26 
JQA H10 H8  H 0 1 N N N 44.117 -14.205 -25.219 1.551  -0.534 1.302  H10 JQA 27 
JQA H11 H9  H 0 1 N N N 44.064 -16.410 -23.321 0.235  -0.138 -1.194 H11 JQA 28 
JQA H15 H10 H 0 1 N N N 41.023 -14.728 -25.725 -1.994 -1.565 1.906  H15 JQA 29 
JQA H14 H11 H 0 1 N N N 40.437 -14.526 -24.040 -1.492 0.053  2.453  H14 JQA 30 
JQA H17 H12 H 0 1 N N N 41.011 -19.426 -22.959 -4.775 -0.820 -1.785 H17 JQA 31 
JQA H19 H13 H 0 1 N N N 38.633 -18.665 -26.394 -3.560 3.056  -0.485 H19 JQA 32 
JQA H1  H14 H 0 1 N N N 44.837 -13.830 -24.396 2.779  -0.737 0.516  H1  JQA 33 
JQA H2  H15 H 0 1 N N N 46.946 -15.477 -23.015 2.715  -0.388 -2.397 H2  JQA 34 
JQA H3  H16 H 0 1 N N N 47.018 -13.686 -23.125 3.886  -1.479 -1.577 H3  JQA 35 
JQA H12 H17 H 0 1 N N N 45.222 -17.635 -25.195 1.066  2.314  -0.685 H12 JQA 36 
JQA H13 H18 H 0 1 N N N 46.415 -17.079 -23.973 1.848  1.490  -2.069 H13 JQA 37 
JQA H16 H19 H 0 1 N N N 41.754 -17.079 -22.947 -3.234 -1.847 -0.162 H16 JQA 38 
JQA H18 H20 H 0 1 N N N 39.450 -20.210 -24.682 -4.940 1.632  -1.944 H18 JQA 39 
JQA H20 H21 H 0 1 N N N 39.383 -16.323 -26.406 -2.020 2.029  1.139  H20 JQA 40 
# 
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 
JQA C5  C6  SING N N 1  
JQA C5  C4  SING N N 2  
JQA C6  C7  SING N N 3  
JQA C4  N1  SING N N 4  
JQA C4  C9  SING N N 5  
JQA C16 C15 DOUB Y N 6  
JQA C16 C11 SING Y N 7  
JQA C15 C14 SING Y N 8  
JQA C7  N2  SING N N 9  
JQA C7  C8  SING N N 10 
JQA N1  C3  SING N N 11 
JQA C9  C8  SING N N 12 
JQA C10 C11 SING N N 13 
JQA C10 N2  SING N N 14 
JQA C11 C12 DOUB Y N 15 
JQA C14 C13 DOUB Y N 16 
JQA N2  C1  SING N N 17 
JQA C8  C2  SING N N 18 
JQA C13 C12 SING Y N 19 
JQA C2  C3  SING N N 20 
JQA C2  O2  SING N N 21 
JQA C1  O2  SING N N 22 
JQA C1  O1  DOUB N N 23 
JQA N1  H4  SING N N 24 
JQA C4  H5  SING N N 25 
JQA C5  H6  SING N N 26 
JQA C5  H7  SING N N 27 
JQA C6  H8  SING N N 28 
JQA C6  H9  SING N N 29 
JQA C7  H10 SING N N 30 
JQA C8  H11 SING N N 31 
JQA C10 H15 SING N N 32 
JQA C10 H14 SING N N 33 
JQA C13 H17 SING N N 34 
JQA C15 H19 SING N N 35 
JQA C2  H1  SING N N 36 
JQA C3  H2  SING N N 37 
JQA C3  H3  SING N N 38 
JQA C9  H12 SING N N 39 
JQA C9  H13 SING N N 40 
JQA C12 H16 SING N N 41 
JQA C14 H18 SING N N 42 
JQA C16 H20 SING N N 43 
# 
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 
JQA SMILES           ACDLabs              12.01 "N1CC4C2C(CCC1C2)N(Cc3ccccc3)C(=O)O4"                                                                                              
JQA InChI            InChI                1.03  "InChI=1S/C16H20N2O2/c19-16-18(10-11-4-2-1-3-5-11)14-7-6-12-8-13(14)15(20-16)9-17-12/h1-5,12-15,17H,6-10H2/t12-,13-,14-,15+/m1/s1" 
JQA InChIKey         InChI                1.03  DCWMNVDOEGJMPZ-TUVASFSCSA-N                                                                                                        
JQA SMILES_CANONICAL CACTVS               3.385 "O=C1O[C@H]2CN[C@@H]3CC[C@H]([C@H]2C3)N1Cc4ccccc4"                                                                                 
JQA SMILES           CACTVS               3.385 "O=C1O[CH]2CN[CH]3CC[CH]([CH]2C3)N1Cc4ccccc4"                                                                                      
JQA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN2[C@@H]3CC[C@@H]4C[C@H]3[C@H](CN4)OC2=O"                                                                              
JQA SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN2C3CCC4CC3C(CN4)OC2=O"                                                                                                
# 
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 
JQA "SYSTEMATIC NAME" ACDLabs 12.01 "(4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-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 
JQA "Create component" 2018-09-12 RCSB 
JQA "Initial release"  2018-10-10 RCSB 
# 
