data_H3Q # _chem_comp.id H3Q _chem_comp.name "3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-14 _chem_comp.pdbx_modified_date 2019-01-04 _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 329.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H3Q _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 6I5L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 H3Q C4 C1 C 0 1 Y N N 15.727 -3.328 35.094 2.921 -0.642 -0.173 C4 H3Q 1 H3Q C5 C2 C 0 1 Y N N 15.688 -4.717 35.156 3.488 -1.899 -0.395 C5 H3Q 2 H3Q C6 C3 C 0 1 Y N N 15.719 -5.423 33.969 2.684 -3.022 -0.380 C6 H3Q 3 H3Q N1 N1 N 0 1 Y N N 15.840 -1.880 38.496 5.574 1.832 -0.350 N1 H3Q 4 H3Q C7 C4 C 0 1 Y N N 15.791 -4.730 32.771 1.322 -2.860 -0.141 C7 H3Q 5 H3Q C8 C5 C 0 1 Y N N 15.830 -3.362 32.801 0.818 -1.567 0.075 C8 H3Q 6 H3Q N2 N2 N 0 1 Y N N 15.796 -2.654 33.935 1.623 -0.513 0.058 N2 H3Q 7 H3Q C9 C6 C 0 1 Y N N 15.869 -2.941 31.417 -0.629 -1.745 0.292 C9 H3Q 8 H3Q C10 C7 C 0 1 Y N N 15.871 -4.080 30.685 -0.861 -3.075 0.192 C10 H3Q 9 H3Q C11 C8 C 0 1 Y N N 15.874 -1.565 30.844 -1.628 -0.683 0.566 C11 H3Q 10 H3Q C12 C9 C 0 1 Y N N 15.726 -1.362 29.473 -1.389 0.263 1.562 C12 H3Q 11 H3Q C13 C10 C 0 1 Y N N 15.653 -0.077 28.962 -2.321 1.248 1.812 C13 H3Q 12 H3Q C14 C11 C 0 1 Y N N 15.716 1.015 29.813 -3.492 1.299 1.076 C14 H3Q 13 H3Q C15 C12 C 0 1 Y N N 15.863 0.837 31.186 -3.734 0.364 0.086 C15 H3Q 14 H3Q C C13 C 0 1 N N N 15.862 0.539 38.242 4.480 4.100 0.063 C H3Q 15 H3Q N N3 N 0 1 Y N N 15.794 -0.798 37.670 4.464 2.642 -0.085 N H3Q 16 H3Q C3 C14 C 0 1 Y N N 15.819 -2.908 37.661 5.175 0.589 -0.413 C3 H3Q 17 H3Q C2 C15 C 0 1 Y N N 15.756 -2.499 36.313 3.785 0.564 -0.188 C2 H3Q 18 H3Q C1 C16 C 0 1 Y N N 15.729 -1.128 36.376 3.377 1.851 0.011 C1 H3Q 19 H3Q O O1 O 0 1 Y N N 15.818 -5.201 31.484 0.287 -3.721 -0.067 O H3Q 20 H3Q C16 C17 C 0 1 Y N N 15.953 -0.456 31.685 -2.806 -0.623 -0.177 C16 H3Q 21 H3Q C17 C18 C 0 1 N N N 15.873 2.021 32.131 -5.012 0.426 -0.710 C17 H3Q 22 H3Q C20 C19 C 0 1 N N N 17.115 2.385 32.925 -5.191 1.741 -1.486 C20 H3Q 23 H3Q C19 C20 C 0 1 N N N 16.277 2.538 34.213 -6.676 1.682 -1.089 C19 H3Q 24 H3Q C18 C21 C 0 1 N N N 15.072 1.993 33.448 -6.237 0.841 0.122 C18 H3Q 25 H3Q H1 H1 H 0 1 N N N 15.635 -5.229 36.105 4.548 -1.992 -0.578 H1 H3Q 26 H3Q H2 H2 H 0 1 N N N 15.687 -6.503 33.975 3.102 -4.003 -0.550 H2 H3Q 27 H3Q H3 H3 H 0 1 N N N 15.909 -4.107 29.606 -1.827 -3.546 0.301 H3 H3Q 28 H3Q H4 H4 H 0 1 N N N 15.668 -2.210 28.807 -0.476 0.223 2.137 H4 H3Q 29 H3Q H5 H5 H 0 1 N N N 15.547 0.075 27.898 -2.137 1.981 2.583 H5 H3Q 30 H3Q H6 H6 H 0 1 N N N 15.650 2.014 29.407 -4.219 2.073 1.275 H6 H3Q 31 H3Q H7 H7 H 0 1 N N N 15.947 0.466 39.336 4.319 4.565 -0.910 H7 H3Q 32 H3Q H8 H8 H 0 1 N N N 16.741 1.065 37.841 3.688 4.405 0.747 H8 H3Q 33 H3Q H9 H9 H 0 1 N N N 14.950 1.096 37.981 5.445 4.414 0.461 H9 H3Q 34 H3Q H10 H10 H 0 1 N N N 15.847 -3.941 37.976 5.802 -0.269 -0.605 H10 H3Q 35 H3Q H11 H11 H 0 1 N N N 15.667 -0.447 35.540 2.367 2.177 0.211 H11 H3Q 36 H3Q H12 H12 H 0 1 N N N 16.087 -0.605 32.746 -2.994 -1.350 -0.953 H12 H3Q 37 H3Q H13 H13 H 0 1 N N N 15.558 2.911 31.566 -5.176 -0.465 -1.317 H13 H3Q 38 H3Q H14 H14 H 0 1 N N N 17.864 1.581 32.974 -4.655 2.583 -1.048 H14 H3Q 39 H3Q H15 H15 H 0 1 N N N 17.598 3.316 32.594 -5.022 1.642 -2.559 H15 H3Q 40 H3Q H16 H16 H 0 1 N N N 16.609 1.905 35.049 -7.094 2.651 -0.819 H16 H3Q 41 H3Q H17 H17 H 0 1 N N N 16.163 3.575 34.561 -7.296 1.136 -1.800 H17 H3Q 42 H3Q H18 H18 H 0 1 N N N 14.199 2.663 33.454 -6.912 0.016 0.347 H18 H3Q 43 H3Q H19 H19 H 0 1 N N N 14.763 0.985 33.761 -5.987 1.437 0.999 H19 H3Q 44 # 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 H3Q C13 C12 DOUB Y N 1 H3Q C13 C14 SING Y N 2 H3Q C12 C11 SING Y N 3 H3Q C14 C15 DOUB Y N 4 H3Q C10 C9 DOUB Y N 5 H3Q C10 O SING Y N 6 H3Q C11 C9 SING N N 7 H3Q C11 C16 DOUB Y N 8 H3Q C15 C16 SING Y N 9 H3Q C15 C17 SING N N 10 H3Q C9 C8 SING Y N 11 H3Q O C7 SING Y N 12 H3Q C17 C20 SING N N 13 H3Q C17 C18 SING N N 14 H3Q C7 C8 DOUB Y N 15 H3Q C7 C6 SING Y N 16 H3Q C8 N2 SING Y N 17 H3Q C20 C19 SING N N 18 H3Q C18 C19 SING N N 19 H3Q N2 C4 DOUB Y N 20 H3Q C6 C5 DOUB Y N 21 H3Q C4 C5 SING Y N 22 H3Q C4 C2 SING N N 23 H3Q C2 C1 DOUB Y N 24 H3Q C2 C3 SING Y N 25 H3Q C1 N SING Y N 26 H3Q C3 N1 DOUB Y N 27 H3Q N C SING N N 28 H3Q N N1 SING Y N 29 H3Q C5 H1 SING N N 30 H3Q C6 H2 SING N N 31 H3Q C10 H3 SING N N 32 H3Q C12 H4 SING N N 33 H3Q C13 H5 SING N N 34 H3Q C14 H6 SING N N 35 H3Q C H7 SING N N 36 H3Q C H8 SING N N 37 H3Q C H9 SING N N 38 H3Q C3 H10 SING N N 39 H3Q C1 H11 SING N N 40 H3Q C16 H12 SING N N 41 H3Q C17 H13 SING N N 42 H3Q C20 H14 SING N N 43 H3Q C20 H15 SING N N 44 H3Q C19 H16 SING N N 45 H3Q C19 H17 SING N N 46 H3Q C18 H18 SING N N 47 H3Q C18 H19 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 H3Q InChI InChI 1.03 "InChI=1S/C21H19N3O/c1-24-12-17(11-22-24)19-8-9-20-21(23-19)18(13-25-20)16-7-3-6-15(10-16)14-4-2-5-14/h3,6-14H,2,4-5H2,1H3" H3Q InChIKey InChI 1.03 DDWOGFZIVMALPO-UHFFFAOYSA-N H3Q SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ccc3occ(c4cccc(c4)C5CCC5)c3n2" H3Q SMILES CACTVS 3.385 "Cn1cc(cn1)c2ccc3occ(c4cccc(c4)C5CCC5)c3n2" H3Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2ccc3c(n2)c(co3)c4cccc(c4)C5CCC5" H3Q SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2ccc3c(n2)c(co3)c4cccc(c4)C5CCC5" # 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 H3Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H3Q "Create component" 2018-11-14 EBI H3Q "Initial release" 2019-01-09 RCSB #