data_A0O # _chem_comp.id A0O _chem_comp.name "7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 O3" _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 2020-02-07 _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 244.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A0O _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 6AKR _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 A0O C10 C1 C 0 1 Y N N -22.776 3.178 -9.085 -1.213 2.564 -0.553 C10 A0O 1 A0O C13 C2 C 0 1 N N N -25.943 -1.782 -11.484 0.603 -3.148 -0.318 C13 A0O 2 A0O C15 C3 C 0 1 N N N -24.113 3.144 -13.011 2.617 1.139 0.181 C15 A0O 3 A0O C17 C4 C 0 1 N N N -25.304 -3.079 -11.864 0.690 -4.187 -1.407 C17 A0O 4 A0O O01 O1 O 0 1 N N N -24.786 2.260 -12.109 1.549 0.358 0.404 O01 A0O 5 A0O O02 O2 O 0 1 N N N -24.693 0.421 -7.622 -3.149 -0.354 0.393 O02 A0O 6 A0O O03 O3 O 0 1 N N N -24.300 3.069 -14.212 3.731 0.698 0.404 O03 A0O 7 A0O C04 C5 C 0 1 Y N N -24.719 1.343 -9.855 -0.800 -0.021 0.410 C04 A0O 8 A0O C05 C6 C 0 1 N N N -25.776 0.396 -10.313 -0.597 -1.423 0.924 C05 A0O 9 A0O C06 C7 C 0 1 Y N N -24.245 2.273 -10.769 0.293 0.799 0.173 C06 A0O 10 A0O C07 C8 C 0 1 Y N N -23.275 3.182 -10.373 0.087 2.103 -0.312 C07 A0O 11 A0O C08 C9 C 0 1 Y N N -24.224 1.329 -8.544 -2.079 0.449 0.162 C08 A0O 12 A0O C09 C10 C 0 1 N N N -25.188 -0.685 -11.144 -0.446 -2.368 -0.239 C09 A0O 13 A0O C11 C11 C 0 1 Y N N -23.246 2.253 -8.161 -2.277 1.744 -0.315 C11 A0O 14 A0O C12 C12 C 0 1 N N N -22.776 4.148 -11.283 1.248 2.960 -0.558 C12 A0O 15 A0O C14 C13 C 0 1 N N N -23.170 4.158 -12.516 2.484 2.455 -0.305 C14 A0O 16 A0O C16 C14 C 0 1 N N N -27.404 -1.773 -11.184 1.723 -3.007 0.680 C16 A0O 17 A0O C18 C15 C 0 1 N N N -24.276 0.440 -6.299 -4.441 0.191 0.117 C18 A0O 18 A0O H101 H1 H 0 0 N N N -22.021 3.894 -8.796 -1.372 3.566 -0.921 H101 A0O 19 A0O H173 H3 H 0 0 N N N -24.232 -2.919 -12.052 0.250 -5.120 -1.055 H173 A0O 20 A0O H172 H4 H 0 0 N N N -25.428 -3.803 -11.045 0.149 -3.838 -2.286 H172 A0O 21 A0O H171 H5 H 0 0 N N N -25.782 -3.470 -12.775 1.736 -4.354 -1.667 H171 A0O 22 A0O H052 H6 H 0 0 N N N -26.520 0.946 -10.909 0.302 -1.457 1.539 H052 A0O 23 A0O H051 H7 H 0 0 N N N -26.266 -0.050 -9.435 -1.458 -1.718 1.523 H051 A0O 24 A0O H2 H8 H 0 1 N N N -24.165 -0.609 -11.482 -1.204 -2.403 -1.008 H2 A0O 25 A0O H111 H10 H 0 0 N N N -22.859 2.247 -7.153 -3.280 2.101 -0.496 H111 A0O 26 A0O H121 H11 H 0 0 N N N -22.060 4.882 -10.944 1.126 3.967 -0.931 H121 A0O 27 A0O H141 H12 H 0 0 N N N -22.802 4.919 -13.188 3.362 3.061 -0.475 H141 A0O 28 A0O H162 H13 H 0 0 N N N -27.719 -0.752 -10.923 1.487 -3.582 1.576 H162 A0O 29 A0O H163 H14 H 0 0 N N N -27.962 -2.114 -12.069 2.649 -3.381 0.243 H163 A0O 30 A0O H161 H15 H 0 0 N N N -27.609 -2.447 -10.339 1.844 -1.957 0.945 H161 A0O 31 A0O H182 H16 H 0 0 N N N -24.775 -0.369 -5.745 -5.205 -0.553 0.345 H182 A0O 32 A0O H183 H17 H 0 0 N N N -23.186 0.296 -6.256 -4.601 1.076 0.733 H183 A0O 33 A0O H181 H18 H 0 0 N N N -24.536 1.408 -5.847 -4.502 0.464 -0.936 H181 A0O 34 # # 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 A0O O03 C15 DOUB N N 1 A0O C15 C14 SING N N 2 A0O C15 O01 SING N N 3 A0O C14 C12 DOUB N N 4 A0O O01 C06 SING N N 5 A0O C17 C13 SING N N 6 A0O C13 C16 SING N N 7 A0O C13 C09 DOUB N N 8 A0O C12 C07 SING N N 9 A0O C09 C05 SING N N 10 A0O C06 C07 DOUB Y N 11 A0O C06 C04 SING Y N 12 A0O C07 C10 SING Y N 13 A0O C05 C04 SING N N 14 A0O C04 C08 DOUB Y N 15 A0O C10 C11 DOUB Y N 16 A0O C08 C11 SING Y N 17 A0O C08 O02 SING N N 18 A0O O02 C18 SING N N 19 A0O C10 H101 SING N N 20 A0O C17 H173 SING N N 21 A0O C17 H172 SING N N 22 A0O C17 H171 SING N N 23 A0O C05 H052 SING N N 24 A0O C05 H051 SING N N 25 A0O C09 H2 SING N N 26 A0O C11 H111 SING N N 27 A0O C12 H121 SING N N 28 A0O C14 H141 SING N N 29 A0O C16 H162 SING N N 30 A0O C16 H163 SING N N 31 A0O C16 H161 SING N N 32 A0O C18 H182 SING N N 33 A0O C18 H183 SING N N 34 A0O C18 H181 SING N N 35 # # 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 A0O InChI InChI 1.03 "InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3" A0O InChIKey InChI 1.03 MBRLOUHOWLUMFF-UHFFFAOYSA-N A0O SMILES_CANONICAL CACTVS 3.385 "COc1ccc2C=CC(=O)Oc2c1CC=C(C)C" A0O SMILES CACTVS 3.385 "COc1ccc2C=CC(=O)Oc2c1CC=C(C)C" A0O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=CCc1c(ccc2c1OC(=O)C=C2)OC)C" A0O SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CCc1c(ccc2c1OC(=O)C=C2)OC)C" # _pdbx_chem_comp_identifier.comp_id A0O _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "7-methoxy-8-(3-methylbut-2-enyl)chromen-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 A0O "Create component" 2018-09-12 RCSB A0O "Initial release" 2020-02-12 RCSB ##