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 #