data_D6R # _chem_comp.id D6R _chem_comp.name "6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-12 _chem_comp.pdbx_modified_date 2020-07-03 _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 309.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D6R _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 6KEH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 D6R C4 C1 C 0 1 Y N N -19.823 -7.383 78.065 3.767 0.452 0.009 C4 D6R 1 D6R C14 C2 C 0 1 Y N N -27.000 -7.442 80.992 -3.991 -0.299 0.002 C14 D6R 2 D6R C5 C3 C 0 1 Y N N -20.437 -8.392 77.299 3.321 1.757 0.006 C5 D6R 3 D6R C6 C4 C 0 1 Y N N -21.838 -8.668 77.457 1.960 2.057 -0.001 C6 D6R 4 D6R C11 C5 C 0 1 N N N -23.602 -5.916 80.542 -0.603 -1.718 0.008 C11 D6R 5 D6R C7 C6 C 0 1 N N N -20.230 -5.622 79.812 2.931 -2.059 -0.001 C7 D6R 6 D6R C8 C7 C 0 1 N N N -22.358 -5.997 80.089 0.743 -1.561 0.004 C8 D6R 7 D6R C9 C8 C 0 1 Y N N -24.928 -7.756 79.210 -1.414 0.755 -0.002 C9 D6R 8 D6R C10 C9 C 0 1 Y N N -24.755 -6.900 80.293 -1.607 -0.633 0.003 C10 D6R 9 D6R C12 C10 C 0 1 Y N N -26.038 -8.593 79.159 -2.513 1.597 -0.006 C12 D6R 10 D6R C13 C11 C 0 1 Y N N -27.136 -8.335 79.946 -3.794 1.075 -0.003 C13 D6R 11 D6R N1 N1 N 0 1 N N N -21.294 -5.330 80.399 1.685 -2.579 -0.002 N1 D6R 12 D6R C3 C12 C 0 1 Y N N -20.547 -6.663 78.954 2.844 -0.595 0.004 C3 D6R 13 D6R C1 C13 C 0 1 Y N N -22.596 -7.900 78.380 1.025 1.029 -0.004 C1 D6R 14 D6R C15 C14 C 0 1 Y N N -25.773 -6.837 81.244 -2.902 -1.155 0.005 C15 D6R 15 D6R C16 C15 C 0 1 N N N -21.340 -4.261 81.396 1.372 -4.010 -0.009 C16 D6R 16 D6R C17 C16 C 0 1 N N N -21.636 -10.428 75.907 2.565 4.356 0.002 C17 D6R 17 D6R C18 C17 C 0 1 N N N -29.290 -7.819 81.400 -6.329 0.137 0.001 C18 D6R 18 D6R C2 C18 C 0 1 Y N N -21.921 -6.945 79.092 1.473 -0.284 0.004 C2 D6R 19 D6R O1 O1 O 0 1 N N N -23.929 -8.283 78.402 -0.259 1.478 -0.011 O1 D6R 20 D6R O2 O2 O 0 1 N N N -19.163 -5.116 79.972 3.963 -2.704 -0.004 O2 D6R 21 D6R O3 O3 O 0 1 N N N -22.490 -9.664 76.713 1.548 3.352 -0.003 O3 D6R 22 D6R O4 O4 O 0 1 N N N -28.116 -7.157 81.787 -5.254 -0.804 0.004 O4 D6R 23 D6R H1 H1 H 0 1 N N N -18.769 -7.182 77.943 4.827 0.242 0.010 H1 D6R 24 D6R H2 H2 H 0 1 N N N -19.853 -8.960 76.590 4.040 2.562 0.010 H2 D6R 25 D6R H3 H3 H 0 1 N N N -23.831 -5.059 81.157 -0.978 -2.731 0.005 H3 D6R 26 D6R H4 H4 H 0 1 N N N -26.038 -9.448 78.499 -2.369 2.667 -0.010 H4 D6R 27 D6R H5 H5 H 0 1 N N N -28.082 -8.819 79.751 -4.645 1.740 -0.006 H5 D6R 28 D6R H6 H6 H 0 1 N N N -25.609 -6.318 82.177 -3.055 -2.224 0.009 H6 D6R 29 D6R H7 H7 H 0 1 N N N -22.364 -4.168 81.788 2.299 -4.584 -0.013 H7 D6R 30 D6R H8 H8 H 0 1 N N N -20.652 -4.499 82.221 0.794 -4.260 0.880 H8 D6R 31 D6R H9 H9 H 0 1 N N N -21.039 -3.312 80.930 0.792 -4.251 -0.900 H9 D6R 32 D6R H10 H10 H 0 1 N N N -22.223 -11.181 75.361 2.101 5.343 -0.001 H10 D6R 33 D6R H11 H11 H 0 1 N N N -21.124 -9.770 75.189 3.180 4.246 0.895 H11 D6R 34 D6R H12 H12 H 0 1 N N N -20.890 -10.932 76.539 3.188 4.246 -0.885 H12 D6R 35 D6R H13 H13 H 0 1 N N N -30.110 -7.537 82.076 -6.264 0.766 0.888 H13 D6R 36 D6R H14 H14 H 0 1 N N N -29.549 -7.533 80.370 -6.265 0.759 -0.892 H14 D6R 37 D6R H15 H15 H 0 1 N N N -29.131 -8.906 81.450 -7.279 -0.398 0.003 H15 D6R 38 # # 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 D6R C17 O3 SING N N 1 D6R O3 C6 SING N N 2 D6R C5 C6 DOUB Y N 3 D6R C5 C4 SING Y N 4 D6R C6 C1 SING Y N 5 D6R C4 C3 DOUB Y N 6 D6R C1 O1 SING N N 7 D6R C1 C2 DOUB Y N 8 D6R O1 C9 SING N N 9 D6R C3 C2 SING Y N 10 D6R C3 C7 SING N N 11 D6R C2 C8 SING N N 12 D6R C12 C9 DOUB Y N 13 D6R C12 C13 SING Y N 14 D6R C9 C10 SING Y N 15 D6R C7 O2 DOUB N N 16 D6R C7 N1 SING N N 17 D6R C13 C14 DOUB Y N 18 D6R C8 N1 SING N N 19 D6R C8 C11 DOUB N N 20 D6R C10 C11 SING N N 21 D6R C10 C15 DOUB Y N 22 D6R N1 C16 SING N N 23 D6R C14 C15 SING Y N 24 D6R C14 O4 SING N N 25 D6R C18 O4 SING N N 26 D6R C4 H1 SING N N 27 D6R C5 H2 SING N N 28 D6R C11 H3 SING N N 29 D6R C12 H4 SING N N 30 D6R C13 H5 SING N N 31 D6R C15 H6 SING N N 32 D6R C16 H7 SING N N 33 D6R C16 H8 SING N N 34 D6R C16 H9 SING N N 35 D6R C17 H10 SING N N 36 D6R C17 H11 SING N N 37 D6R C17 H12 SING N N 38 D6R C18 H13 SING N N 39 D6R C18 H14 SING N N 40 D6R C18 H15 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 D6R InChI InChI 1.03 "InChI=1S/C18H15NO4/c1-19-13-9-10-8-11(21-2)4-6-14(10)23-17-15(22-3)7-5-12(16(13)17)18(19)20/h4-9H,1-3H3" D6R InChIKey InChI 1.03 CPSNNZXFCXOACL-UHFFFAOYSA-N D6R SMILES_CANONICAL CACTVS 3.385 "COc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34" D6R SMILES CACTVS 3.385 "COc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34" D6R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)OC" D6R SMILES "OpenEye OEToolkits" 2.0.7 "CN1C2=Cc3cc(ccc3Oc4c2c(ccc4OC)C1=O)OC" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D6R "Create component" 2019-07-12 PDBJ D6R "Initial release" 2020-07-08 RCSB ##