data_D9C # _chem_comp.id D9C _chem_comp.name "4-ethoxy-5,16-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 "C20 H19 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-24 _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 353.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D9C _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 6KEC _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 D9C C4 C1 C 0 1 Y N N -12.312 6.824 -1.220 3.696 1.600 0.061 C4 D9C 1 D9C C14 C2 C 0 1 Y N N -5.423 7.304 2.299 -2.927 -2.514 0.080 C14 D9C 2 D9C C5 C3 C 0 1 Y N N -11.576 7.634 -2.126 2.720 2.570 0.147 C5 D9C 3 D9C C6 C4 C 0 1 Y N N -10.144 7.774 -1.982 1.366 2.237 0.170 C6 D9C 4 D9C C11 C5 C 0 1 Y N N -7.302 7.200 0.301 -1.084 -0.421 0.111 C11 D9C 5 D9C C7 C6 C 0 1 N N N -12.056 5.313 0.803 4.053 -1.018 -0.105 C7 D9C 6 D9C C8 C7 C 0 1 N N N -9.910 5.554 1.048 1.872 -1.540 -0.049 C8 D9C 7 D9C C9 C8 C 0 1 N N N -8.671 5.413 1.542 0.733 -2.276 -0.044 C9 D9C 8 D9C C10 C9 C 0 1 Y N N -7.624 6.545 1.483 -0.646 -1.750 0.027 C10 D9C 9 D9C C12 C10 C 0 1 Y N N -6.088 7.836 0.086 -2.443 -0.154 0.177 C12 D9C 10 D9C C13 C11 C 0 1 Y N N -5.093 7.793 1.040 -3.364 -1.199 0.162 C13 D9C 11 D9C N1 N1 N 0 1 N N N -11.014 5.022 1.442 3.165 -2.034 -0.129 N1 D9C 12 D9C C3 C12 C 0 1 Y N N -11.653 6.180 -0.213 3.330 0.254 -0.004 C3 D9C 13 D9C C1 C13 C 0 1 Y N N -9.475 7.101 -0.928 0.981 0.904 0.108 C1 D9C 14 D9C C15 C14 C 0 1 Y N N -6.656 6.629 2.519 -1.577 -2.792 0.013 C15 D9C 15 D9C C16 C15 C 0 1 N N N -11.039 4.134 2.611 3.516 -3.453 -0.226 C16 D9C 16 D9C C17 C16 C 0 1 N N N -10.063 9.366 -3.760 0.895 4.562 0.316 C17 D9C 17 D9C C18 C17 C 0 1 N N N -6.214 9.626 -1.472 -3.136 1.809 -0.975 C18 D9C 18 D9C C19 C18 C 0 1 N N N -6.147 9.907 -2.977 -3.614 3.233 -0.686 C19 D9C 19 D9C C2 C19 C 0 1 Y N N -10.264 6.349 -0.099 1.963 -0.074 0.028 C2 D9C 20 D9C C20 C20 C 0 1 N N N -3.050 8.737 1.882 -5.583 -2.049 0.209 C20 D9C 21 D9C O1 O1 O 0 1 N N N -8.072 7.246 -0.852 -0.368 0.737 0.140 O1 D9C 22 D9C O2 O2 O 0 1 N N N -13.171 4.930 1.009 5.264 -1.138 -0.158 O2 D9C 23 D9C O3 O3 O 0 1 N N N -9.347 8.568 -2.838 0.426 3.214 0.255 O3 D9C 24 D9C O4 O4 O 0 1 N N N -5.806 8.293 -1.226 -2.879 1.133 0.257 O4 D9C 25 D9C O5 O5 O 0 1 N N N -3.997 8.665 0.832 -4.694 -0.931 0.228 O5 D9C 26 D9C H1 H1 H 0 1 N N N -13.382 6.719 -1.327 4.739 1.880 0.039 H1 D9C 27 D9C H2 H2 H 0 1 N N N -4.735 7.438 3.120 -3.645 -3.321 0.069 H2 D9C 28 D9C H3 H3 H 0 1 N N N -12.088 8.148 -2.926 3.010 3.609 0.197 H3 D9C 29 D9C H5 H5 H 0 1 N N N -8.396 4.473 1.998 0.844 -3.349 -0.110 H5 D9C 30 D9C H7 H7 H 0 1 N N N -6.857 6.178 3.479 -1.240 -3.816 -0.052 H7 D9C 31 D9C H8 H8 H 0 1 N N N -10.020 4.021 3.008 4.600 -3.557 -0.275 H8 D9C 32 D9C H9 H9 H 0 1 N N N -11.689 4.567 3.386 3.140 -3.982 0.650 H9 D9C 33 D9C H10 H10 H 0 1 N N N -11.428 3.149 2.315 3.070 -3.877 -1.126 H10 D9C 34 D9C H11 H11 H 0 1 N N N -9.355 9.941 -4.375 0.044 5.240 0.381 H11 D9C 35 D9C H12 H12 H 0 1 N N N -10.671 8.719 -4.409 1.527 4.687 1.195 H12 D9C 36 D9C H13 H13 H 0 1 N N N -10.720 10.058 -3.213 1.471 4.787 -0.581 H13 D9C 37 D9C H14 H14 H 0 1 N N N -5.546 10.319 -0.939 -3.907 1.272 -1.529 H14 D9C 38 D9C H15 H15 H 0 1 N N N -7.246 9.766 -1.118 -2.222 1.845 -1.567 H15 D9C 39 D9C H16 H16 H 0 1 N N N -6.464 10.942 -3.172 -3.811 3.748 -1.626 H16 D9C 40 D9C H17 H17 H 0 1 N N N -5.115 9.767 -3.330 -4.529 3.196 -0.094 H17 D9C 41 D9C H18 H18 H 0 1 N N N -6.814 9.213 -3.509 -2.844 3.769 -0.132 H18 D9C 42 D9C H19 H19 H 0 1 N N N -2.251 9.441 1.608 -5.443 -2.609 -0.716 H19 D9C 43 D9C H20 H20 H 0 1 N N N -3.546 9.085 2.800 -5.372 -2.696 1.060 H20 D9C 44 D9C H21 H21 H 0 1 N N N -2.618 7.740 2.055 -6.613 -1.696 0.267 H21 D9C 45 # # 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 D9C C17 O3 SING N N 1 D9C C19 C18 SING N N 2 D9C O3 C6 SING N N 3 D9C C5 C6 DOUB Y N 4 D9C C5 C4 SING Y N 5 D9C C6 C1 SING Y N 6 D9C C18 O4 SING N N 7 D9C O4 C12 SING N N 8 D9C C4 C3 DOUB Y N 9 D9C C1 O1 SING N N 10 D9C C1 C2 DOUB Y N 11 D9C O1 C11 SING N N 12 D9C C3 C2 SING Y N 13 D9C C3 C7 SING N N 14 D9C C2 C8 SING N N 15 D9C C12 C11 DOUB Y N 16 D9C C12 C13 SING Y N 17 D9C C11 C10 SING Y N 18 D9C C7 O2 DOUB N N 19 D9C C7 N1 SING N N 20 D9C O5 C13 SING N N 21 D9C O5 C20 SING N N 22 D9C C13 C14 DOUB Y N 23 D9C C8 N1 SING N N 24 D9C C8 C9 DOUB N N 25 D9C N1 C16 SING N N 26 D9C C10 C9 SING N N 27 D9C C10 C15 DOUB Y N 28 D9C C14 C15 SING Y N 29 D9C C4 H1 SING N N 30 D9C C14 H2 SING N N 31 D9C C5 H3 SING N N 32 D9C C9 H5 SING N N 33 D9C C15 H7 SING N N 34 D9C C16 H8 SING N N 35 D9C C16 H9 SING N N 36 D9C C16 H10 SING N N 37 D9C C17 H11 SING N N 38 D9C C17 H12 SING N N 39 D9C C17 H13 SING N N 40 D9C C18 H14 SING N N 41 D9C C18 H15 SING N N 42 D9C C19 H16 SING N N 43 D9C C19 H17 SING N N 44 D9C C19 H18 SING N N 45 D9C C20 H19 SING N N 46 D9C C20 H20 SING N N 47 D9C C20 H21 SING N N 48 # # 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 D9C InChI InChI 1.03 "InChI=1S/C20H19NO5/c1-5-25-19-15(24-4)8-6-11-10-13-16-12(20(22)21(13)2)7-9-14(23-3)18(16)26-17(11)19/h6-10H,5H2,1-4H3" D9C InChIKey InChI 1.03 GXNVVSKRYGROPO-UHFFFAOYSA-N D9C SMILES_CANONICAL CACTVS 3.385 "CCOc1c(OC)ccc2C=C3N(C)C(=O)c4ccc(OC)c(Oc12)c34" D9C SMILES CACTVS 3.385 "CCOc1c(OC)ccc2C=C3N(C)C(=O)c4ccc(OC)c(Oc12)c34" D9C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1c(ccc2c1Oc3c(ccc4c3C(=C2)N(C4=O)C)OC)OC" D9C SMILES "OpenEye OEToolkits" 2.0.7 "CCOc1c(ccc2c1Oc3c(ccc4c3C(=C2)N(C4=O)C)OC)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 D9C "Create component" 2019-07-24 PDBJ D9C "Initial release" 2020-07-08 RCSB ##