data_6QL # _chem_comp.id 6QL _chem_comp.name "2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N4 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-24 _chem_comp.pdbx_modified_date 2017-02-03 _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 430.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6QL _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 5K3S _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 6QL O01 O1 O 0 1 N N N 106.730 -19.105 -16.050 -0.554 -1.191 -1.457 O01 6QL 1 6QL C02 C1 C 0 1 N N N 105.550 -18.992 -16.366 0.064 -0.132 -0.899 C02 6QL 2 6QL C03 C2 C 0 1 Y N N 104.475 -18.669 -15.273 0.026 0.059 0.559 C03 6QL 3 6QL C04 C3 C 0 1 Y N N 103.751 -17.452 -15.287 1.026 -0.497 1.371 C04 6QL 4 6QL O05 O2 O 0 1 N N N 103.938 -16.458 -16.313 2.035 -1.214 0.814 O05 6QL 5 6QL C06 C4 C 0 1 Y N N 105.249 -15.946 -16.479 3.073 -0.534 0.271 C06 6QL 6 6QL N07 N1 N 0 1 Y N N 106.168 -16.106 -15.537 4.016 -1.204 -0.370 N07 6QL 7 6QL C08 C5 C 0 1 Y N N 107.445 -15.619 -15.706 5.049 -0.571 -0.917 C08 6QL 8 6QL O09 O3 O 0 1 N N N 108.422 -15.772 -14.710 6.011 -1.265 -1.572 O09 6QL 9 6QL C10 C6 C 0 1 N N N 109.766 -15.928 -15.211 5.855 -2.684 -1.642 C10 6QL 10 6QL C11 C7 C 0 1 Y N N 107.738 -14.952 -16.886 5.130 0.813 -0.807 C11 6QL 11 6QL C12 C8 C 0 1 Y N N 106.722 -14.815 -17.861 4.120 1.482 -0.125 C12 6QL 12 6QL O13 O4 O 0 1 N N N 106.967 -14.144 -19.089 4.154 2.831 0.002 O13 6QL 13 6QL C14 C9 C 0 1 N N N 105.892 -14.243 -20.010 3.072 3.444 0.705 C14 6QL 14 6QL N15 N2 N 0 1 Y N N 105.480 -15.336 -17.607 3.114 0.783 0.391 N15 6QL 15 6QL C16 C10 C 0 1 Y N N 102.784 -17.212 -14.287 0.980 -0.311 2.743 C16 6QL 16 6QL C17 C11 C 0 1 Y N N 102.552 -18.148 -13.286 -0.047 0.419 3.313 C17 6QL 17 6QL C18 C12 C 0 1 Y N N 103.271 -19.342 -13.267 -1.038 0.971 2.522 C18 6QL 18 6QL C19 C13 C 0 1 Y N N 104.242 -19.600 -14.280 -1.008 0.802 1.147 C19 6QL 19 6QL O20 O5 O 0 1 N N N 105.002 -20.850 -14.263 -1.979 1.349 0.373 O20 6QL 20 6QL C21 C14 C 0 1 Y N N 104.387 -21.843 -15.088 -3.046 0.579 0.051 C21 6QL 21 6QL N22 N3 N 0 1 Y N N 103.583 -21.468 -16.069 -3.056 -0.692 0.417 N22 6QL 22 6QL C23 C15 C 0 1 Y N N 102.976 -22.390 -16.884 -4.088 -1.477 0.123 C23 6QL 23 6QL O24 O6 O 0 1 N N N 102.109 -21.969 -17.945 -4.091 -2.778 0.503 O24 6QL 24 6QL C25 C16 C 0 1 N N N 101.227 -22.982 -18.415 -2.947 -3.247 1.221 C25 6QL 25 6QL C26 C17 C 0 1 Y N N 103.237 -23.768 -16.644 -5.163 -0.946 -0.579 C26 6QL 26 6QL C27 C18 C 0 1 Y N N 104.096 -24.115 -15.592 -5.116 0.394 -0.947 C27 6QL 27 6QL O28 O7 O 0 1 N N N 104.390 -25.462 -15.311 -6.142 0.954 -1.633 O28 6QL 28 6QL C29 C19 C 0 1 N N N 105.221 -25.637 -14.185 -6.017 2.336 -1.974 C29 6QL 29 6QL N30 N4 N 0 1 Y N N 104.656 -23.114 -14.834 -4.051 1.118 -0.618 N30 6QL 30 6QL O31 O8 O 0 1 N N N 105.192 -19.131 -17.581 0.654 0.666 -1.601 O31 6QL 31 6QL H1 H1 H 0 1 N N N 107.248 -19.296 -16.823 -0.501 -1.274 -2.419 H1 6QL 32 6QL H2 H2 H 0 1 N N N 110.462 -16.041 -14.367 6.691 -3.115 -2.192 H2 6QL 33 6QL H3 H3 H 0 1 N N N 109.817 -16.822 -15.850 5.832 -3.096 -0.633 H3 6QL 34 6QL H4 H4 H 0 1 N N N 110.044 -15.040 -15.798 4.922 -2.922 -2.153 H4 6QL 35 6QL H5 H5 H 0 1 N N N 108.723 -14.545 -17.058 5.958 1.354 -1.240 H5 6QL 36 6QL H6 H6 H 0 1 N N N 106.149 -13.704 -20.934 3.034 3.056 1.723 H6 6QL 37 6QL H7 H7 H 0 1 N N N 105.706 -15.302 -20.244 3.223 4.524 0.734 H7 6QL 38 6QL H8 H8 H 0 1 N N N 104.988 -13.801 -19.567 2.135 3.222 0.195 H8 6QL 39 6QL H9 H9 H 0 1 N N N 102.219 -16.292 -14.300 1.748 -0.738 3.370 H9 6QL 40 6QL H10 H10 H 0 1 N N N 101.814 -17.950 -12.523 -0.075 0.559 4.383 H10 6QL 41 6QL H11 H11 H 0 1 N N N 103.094 -20.069 -12.488 -1.836 1.539 2.977 H11 6QL 42 6QL H12 H12 H 0 1 N N N 100.601 -22.577 -19.224 -2.836 -2.674 2.141 H12 6QL 43 6QL H13 H13 H 0 1 N N N 101.814 -23.831 -18.796 -3.078 -4.302 1.464 H13 6QL 44 6QL H14 H14 H 0 1 N N N 100.585 -23.321 -17.589 -2.056 -3.124 0.606 H14 6QL 45 6QL H15 H15 H 0 1 N N N 102.783 -24.531 -17.259 -6.015 -1.559 -0.832 H15 6QL 46 6QL H16 H16 H 0 1 N N N 105.406 -26.710 -14.029 -6.904 2.658 -2.519 H16 6QL 47 6QL H17 H17 H 0 1 N N N 106.178 -25.120 -14.352 -5.916 2.927 -1.064 H17 6QL 48 6QL H18 H18 H 0 1 N N N 104.727 -25.217 -13.296 -5.135 2.477 -2.599 H18 6QL 49 # 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 6QL C14 O13 SING N N 1 6QL O13 C12 SING N N 2 6QL C25 O24 SING N N 3 6QL O24 C23 SING N N 4 6QL C12 N15 DOUB Y N 5 6QL C12 C11 SING Y N 6 6QL N15 C06 SING Y N 7 6QL O31 C02 DOUB N N 8 6QL C11 C08 DOUB Y N 9 6QL C23 C26 DOUB Y N 10 6QL C23 N22 SING Y N 11 6QL C26 C27 SING Y N 12 6QL C06 O05 SING N N 13 6QL C06 N07 DOUB Y N 14 6QL C02 O01 SING N N 15 6QL C02 C03 SING N N 16 6QL O05 C04 SING N N 17 6QL N22 C21 DOUB Y N 18 6QL C08 N07 SING Y N 19 6QL C08 O09 SING N N 20 6QL C27 O28 SING N N 21 6QL C27 N30 DOUB Y N 22 6QL O28 C29 SING N N 23 6QL C04 C03 DOUB Y N 24 6QL C04 C16 SING Y N 25 6QL C03 C19 SING Y N 26 6QL C10 O09 SING N N 27 6QL C21 N30 SING Y N 28 6QL C21 O20 SING N N 29 6QL C16 C17 DOUB Y N 30 6QL C19 O20 SING N N 31 6QL C19 C18 DOUB Y N 32 6QL C17 C18 SING Y N 33 6QL O01 H1 SING N N 34 6QL C10 H2 SING N N 35 6QL C10 H3 SING N N 36 6QL C10 H4 SING N N 37 6QL C11 H5 SING N N 38 6QL C14 H6 SING N N 39 6QL C14 H7 SING N N 40 6QL C14 H8 SING N N 41 6QL C16 H9 SING N N 42 6QL C17 H10 SING N N 43 6QL C18 H11 SING N N 44 6QL C25 H12 SING N N 45 6QL C25 H13 SING N N 46 6QL C25 H14 SING N N 47 6QL C26 H15 SING N N 48 6QL C29 H16 SING N N 49 6QL C29 H17 SING N N 50 6QL C29 H18 SING N N 51 # 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 6QL InChI InChI 1.03 "InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)" 6QL InChIKey InChI 1.03 RYVIXQCRCQLFCM-UHFFFAOYSA-N 6QL SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(O)=O)n1" 6QL SMILES CACTVS 3.385 "COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(O)=O)n1" 6QL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1cc(nc(n1)Oc2cccc(c2C(=O)O)Oc3nc(cc(n3)OC)OC)OC" 6QL SMILES "OpenEye OEToolkits" 2.0.5 "COc1cc(nc(n1)Oc2cccc(c2C(=O)O)Oc3nc(cc(n3)OC)OC)OC" # 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 6QL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6QL "Create component" 2016-05-24 RCSB 6QL "Other modification" 2016-06-02 RCSB 6QL "Initial release" 2017-02-08 RCSB #