data_89U # _chem_comp.id 89U _chem_comp.name "10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-9-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H16 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-23 _chem_comp.pdbx_modified_date 2017-11-17 _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 328.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 89U _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 5XLZ _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 89U C01 C1 C 0 1 Y N N 18.340 -69.100 -38.406 5.102 1.839 -0.322 C01 89U 1 89U C02 C2 C 0 1 Y N N 19.072 -69.069 -39.582 4.152 2.802 -0.013 C02 89U 2 89U C03 C3 C 0 1 Y N N 18.611 -68.342 -40.667 2.837 2.447 0.200 C03 89U 3 89U C04 C4 C 0 1 Y N N 17.419 -67.641 -40.574 2.456 1.109 0.105 C04 89U 4 89U C05 C5 C 0 1 Y N N 16.676 -67.690 -39.405 3.420 0.130 -0.210 C05 89U 5 89U C06 C6 C 0 1 Y N N 17.141 -68.413 -38.319 4.747 0.511 -0.422 C06 89U 6 89U C07 C7 C 0 1 N N N 16.773 -67.157 -41.870 1.056 0.707 0.331 C07 89U 7 89U C08 C8 C 0 1 Y N N 15.299 -66.758 -41.885 0.740 -0.720 0.522 C08 89U 8 89U C09 C9 C 0 1 Y N N 14.555 -66.808 -40.718 1.706 -1.697 0.204 C09 89U 9 89U C10 C10 C 0 1 N N N 15.205 -67.284 -39.419 3.020 -1.282 -0.312 C10 89U 10 89U C11 C11 C 0 1 Y N N 14.658 -66.702 -43.112 -0.504 -1.115 1.014 C11 89U 11 89U C12 C12 C 0 1 Y N N 13.274 -66.678 -43.171 -0.779 -2.454 1.185 C12 89U 12 89U C13 C13 C 0 1 Y N N 12.531 -66.707 -42.002 0.171 -3.416 0.871 C13 89U 13 89U C14 C14 C 0 1 Y N N 13.172 -66.775 -40.775 1.406 -3.049 0.384 C14 89U 14 89U O15 O1 O 0 1 N N N 14.565 -67.341 -38.424 3.768 -2.099 -0.819 O15 89U 15 89U C16 C15 C 0 1 N N N 17.482 -67.098 -42.977 0.063 1.645 0.364 C16 89U 16 89U C17 C16 C 0 1 Y N N 17.453 -66.082 -44.079 -1.330 1.246 0.149 C17 89U 17 89U C18 C17 C 0 1 Y N N 17.104 -64.773 -43.810 -2.353 1.819 0.918 C18 89U 18 89U C19 C18 C 0 1 Y N N 16.976 -63.854 -44.838 -3.661 1.442 0.713 C19 89U 19 89U C20 C19 C 0 1 Y N N 17.198 -64.233 -46.152 -3.971 0.493 -0.253 C20 89U 20 89U C21 C20 C 0 1 Y N N 17.552 -65.544 -46.429 -2.960 -0.083 -1.023 C21 89U 21 89U C22 C21 C 0 1 Y N N 17.678 -66.468 -45.395 -1.646 0.293 -0.830 C22 89U 22 89U O23 O2 O 0 1 N N N 17.780 -65.929 -47.758 -3.270 -1.011 -1.967 O23 89U 23 89U O24 O3 O 0 1 N N N 17.076 -63.304 -47.198 -5.264 0.125 -0.450 O24 89U 24 89U C25 C22 C 0 1 N N N 16.523 -62.065 -46.848 -6.249 0.753 0.373 C25 89U 25 89U H1 H1 H 0 1 N N N 18.705 -69.660 -37.557 6.127 2.133 -0.489 H1 89U 26 89U H2 H2 H 0 1 N N N 20.003 -69.612 -39.653 4.445 3.839 0.062 H2 89U 27 89U H3 H3 H 0 1 N N N 19.180 -68.321 -41.585 2.104 3.203 0.440 H3 89U 28 89U H4 H4 H 0 1 N N N 16.568 -68.441 -37.404 5.492 -0.231 -0.668 H4 89U 29 89U H6 H6 H 0 1 N N N 15.238 -66.677 -44.023 -1.249 -0.373 1.260 H6 89U 30 89U H7 H7 H 0 1 N N N 12.775 -66.637 -44.128 -1.743 -2.759 1.566 H7 89U 31 89U H8 H8 H 0 1 N N N 11.452 -66.677 -42.047 -0.060 -4.462 1.010 H8 89U 32 89U H9 H9 H 0 1 N N N 12.593 -66.802 -39.864 2.140 -3.804 0.143 H9 89U 33 89U H10 H10 H 0 1 N N N 18.191 -67.902 -43.112 0.306 2.682 0.548 H10 89U 34 89U H12 H12 H 0 1 N N N 16.930 -64.464 -42.790 -2.115 2.557 1.670 H12 89U 35 89U H13 H13 H 0 1 N N N 16.701 -62.834 -44.614 -4.448 1.884 1.306 H13 89U 36 89U H14 H14 H 0 1 N N N 17.952 -67.489 -45.617 -0.862 -0.152 -1.425 H14 89U 37 89U H15 H15 H 0 1 N N N 18.012 -66.850 -47.786 -3.451 -0.638 -2.841 H15 89U 38 89U H16 H16 H 0 1 N N N 16.475 -61.420 -47.738 -6.039 0.538 1.420 H16 89U 39 89U H17 H17 H 0 1 N N N 15.509 -62.216 -46.449 -6.224 1.831 0.211 H17 89U 40 89U H18 H18 H 0 1 N N N 17.151 -61.587 -46.082 -7.236 0.370 0.114 H18 89U 41 # 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 89U O23 C21 SING N N 1 89U O24 C25 SING N N 2 89U O24 C20 SING N N 3 89U C21 C20 DOUB Y N 4 89U C21 C22 SING Y N 5 89U C20 C19 SING Y N 6 89U C22 C17 DOUB Y N 7 89U C19 C18 DOUB Y N 8 89U C17 C18 SING Y N 9 89U C17 C16 SING N N 10 89U C12 C11 DOUB Y N 11 89U C12 C13 SING Y N 12 89U C11 C08 SING Y N 13 89U C16 C07 DOUB N N 14 89U C13 C14 DOUB Y N 15 89U C08 C07 SING N N 16 89U C08 C09 DOUB Y N 17 89U C07 C04 SING N N 18 89U C14 C09 SING Y N 19 89U C09 C10 SING N N 20 89U C03 C04 DOUB Y N 21 89U C03 C02 SING Y N 22 89U C04 C05 SING Y N 23 89U C02 C01 DOUB Y N 24 89U C10 C05 SING N N 25 89U C10 O15 DOUB N N 26 89U C05 C06 DOUB Y N 27 89U C01 C06 SING Y N 28 89U C01 H1 SING N N 29 89U C02 H2 SING N N 30 89U C03 H3 SING N N 31 89U C06 H4 SING N N 32 89U C11 H6 SING N N 33 89U C12 H7 SING N N 34 89U C13 H8 SING N N 35 89U C14 H9 SING N N 36 89U C16 H10 SING N N 37 89U C18 H12 SING N N 38 89U C19 H13 SING N N 39 89U C22 H14 SING N N 40 89U O23 H15 SING N N 41 89U C25 H16 SING N N 42 89U C25 H17 SING N N 43 89U C25 H18 SING N N 44 # 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 89U InChI InChI 1.03 "InChI=1S/C22H16O3/c1-25-21-11-10-14(13-20(21)23)12-19-15-6-2-4-8-17(15)22(24)18-9-5-3-7-16(18)19/h2-13,23H,1H3" 89U InChIKey InChI 1.03 MQLACMBJVPINKE-UHFFFAOYSA-N 89U SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1O)\C=C2\c3ccccc3C(=O)c4ccccc24" 89U SMILES CACTVS 3.385 "COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4ccccc24" 89U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4c2cccc4" 89U SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4c2cccc4" # 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 89U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-9-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 89U "Create component" 2017-05-23 PDBJ 89U "Initial release" 2017-11-22 RCSB #