data_H3N # _chem_comp.id H3N _chem_comp.name "5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H17 N3 O2" _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 2019-01-11 _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 367.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H3N _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 6I5H _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 H3N C11 C1 C 0 1 Y N N -16.729 16.065 19.162 -0.599 -0.676 1.981 C11 H3N 1 H3N C12 C2 C 0 1 Y N N -15.626 16.892 19.211 -1.640 0.036 2.541 C12 H3N 2 H3N C14 C3 C 0 1 Y N N -15.161 16.398 16.927 -3.123 -0.775 0.834 C14 H3N 3 H3N C17 C4 C 0 1 Y N N -11.807 15.058 13.784 -6.661 1.504 -1.314 C17 H3N 4 H3N C C5 C 0 1 N N N -13.607 11.290 12.804 4.246 4.460 0.782 C H3N 5 H3N N N1 N 0 1 Y N N -14.924 11.059 13.368 4.438 3.103 0.264 N H3N 6 H3N N1 N2 N 0 1 Y N N -15.667 10.007 12.955 5.574 2.634 -0.407 N1 H3N 7 H3N C3 C6 C 0 1 Y N N -16.775 10.078 13.682 5.384 1.379 -0.717 C3 H3N 8 H3N C2 C7 C 0 1 Y N N -16.755 11.184 14.556 4.109 1.001 -0.251 C2 H3N 9 H3N C1 C8 C 0 1 Y N N -15.542 11.778 14.314 3.554 2.091 0.356 C1 H3N 10 H3N C4 C9 C 0 1 Y N N -17.740 11.644 15.574 3.487 -0.338 -0.390 C4 H3N 11 H3N N2 N3 N 0 1 Y N N -17.428 12.813 16.146 2.236 -0.521 0.005 N2 H3N 12 H3N C22 C10 C 0 1 Y N N -18.278 13.290 17.066 1.645 -1.703 -0.104 C22 H3N 13 H3N C7 C11 C 0 1 Y N N -19.390 12.618 17.444 2.331 -2.803 -0.644 C7 H3N 14 H3N C6 C12 C 0 1 Y N N -19.722 11.397 16.909 3.648 -2.636 -1.065 C6 H3N 15 H3N C5 C13 C 0 1 Y N N -18.876 10.903 15.925 4.225 -1.388 -0.941 C5 H3N 16 H3N C9 C14 C 0 1 Y N N -18.175 14.420 17.973 0.303 -2.211 0.235 C9 H3N 17 H3N C8 C15 C 0 1 Y N N -19.286 14.340 18.748 0.299 -3.518 -0.116 C8 H3N 18 H3N O O1 O 0 1 Y N N -20.054 13.263 18.457 1.491 -3.857 -0.630 O H3N 19 H3N C10 C16 C 0 1 Y N N -17.069 15.401 17.986 -0.814 -1.445 0.839 C10 H3N 20 H3N C21 C17 C 0 1 Y N N -16.253 15.558 16.868 -2.083 -1.492 0.265 C21 H3N 21 H3N C13 C18 C 0 1 Y N N -14.824 17.070 18.094 -2.901 -0.016 1.976 C13 H3N 22 H3N O1 O2 O 0 1 N N N -14.401 16.639 15.778 -4.364 -0.823 0.281 O1 H3N 23 H3N C15 C19 C 0 1 Y N N -13.493 15.680 15.355 -4.856 0.313 -0.280 C15 H3N 24 H3N C20 C20 C 0 1 Y N N -13.255 14.520 16.082 -4.052 1.438 -0.392 C20 H3N 25 H3N C19 C21 C 0 1 Y N N -12.293 13.634 15.638 -4.555 2.591 -0.963 C19 H3N 26 H3N C18 C22 C 0 1 Y N N -11.560 13.906 14.504 -5.858 2.624 -1.423 C18 H3N 27 H3N C16 C23 C 0 1 Y N N -12.785 15.948 14.199 -6.163 0.349 -0.743 C16 H3N 28 H3N H1 H1 H 0 1 N N N -17.336 15.931 20.045 0.385 -0.634 2.426 H1 H3N 29 H3N H2 H2 H 0 1 N N N -15.385 17.406 20.129 -1.471 0.634 3.424 H2 H3N 30 H3N H3 H3 H 0 1 N N N -11.235 15.267 12.892 -7.680 1.533 -1.671 H3 H3N 31 H3N H4 H4 H 0 1 N N N -13.384 10.511 12.060 4.615 4.514 1.806 H4 H3N 32 H3N H5 H5 H 0 1 N N N -13.584 12.277 12.319 4.794 5.168 0.160 H5 H3N 33 H3N H6 H6 H 0 1 N N N -12.854 11.257 13.605 3.185 4.709 0.765 H6 H3N 34 H3N H7 H7 H 0 1 N N N -17.592 9.375 13.613 6.083 0.743 -1.240 H7 H3N 35 H3N H8 H8 H 0 1 N N N -15.156 12.663 14.798 2.581 2.133 0.823 H8 H3N 36 H3N H9 H9 H 0 1 N N N -20.594 10.851 17.236 4.203 -3.462 -1.485 H9 H3N 37 H3N H10 H10 H 0 1 N N N -19.090 9.963 15.438 5.243 -1.225 -1.263 H10 H3N 38 H3N H11 H11 H 0 1 N N N -19.532 15.059 19.516 -0.540 -4.189 0.001 H11 H3N 39 H3N H12 H12 H 0 1 N N N -16.475 15.023 15.957 -2.255 -2.083 -0.622 H12 H3N 40 H3N H13 H13 H 0 1 N N N -13.959 17.715 18.131 -3.712 0.542 2.418 H13 H3N 41 H3N H14 H14 H 0 1 N N N -13.815 14.314 16.982 -3.034 1.413 -0.032 H14 H3N 42 H3N H15 H15 H 0 1 N N N -12.114 12.720 16.185 -3.930 3.467 -1.050 H15 H3N 43 H3N H16 H16 H 0 1 N N N -10.793 13.219 14.178 -6.249 3.526 -1.870 H16 H3N 44 H3N H17 H17 H 0 1 N N N -12.991 16.840 13.626 -6.791 -0.526 -0.658 H17 H3N 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 H3N C N SING N N 1 H3N N1 N SING Y N 2 H3N N1 C3 DOUB Y N 3 H3N N C1 SING Y N 4 H3N C3 C2 SING Y N 5 H3N C17 C16 DOUB Y N 6 H3N C17 C18 SING Y N 7 H3N C16 C15 SING Y N 8 H3N C1 C2 DOUB Y N 9 H3N C18 C19 DOUB Y N 10 H3N C2 C4 SING N N 11 H3N C15 O1 SING N N 12 H3N C15 C20 DOUB Y N 13 H3N C4 C5 DOUB Y N 14 H3N C4 N2 SING Y N 15 H3N C19 C20 SING Y N 16 H3N O1 C14 SING N N 17 H3N C5 C6 SING Y N 18 H3N N2 C22 DOUB Y N 19 H3N C21 C14 DOUB Y N 20 H3N C21 C10 SING Y N 21 H3N C6 C7 DOUB Y N 22 H3N C14 C13 SING Y N 23 H3N C22 C7 SING Y N 24 H3N C22 C9 SING Y N 25 H3N C7 O SING Y N 26 H3N C9 C10 SING N N 27 H3N C9 C8 DOUB Y N 28 H3N C10 C11 DOUB Y N 29 H3N C13 C12 DOUB Y N 30 H3N O C8 SING Y N 31 H3N C11 C12 SING Y N 32 H3N C11 H1 SING N N 33 H3N C12 H2 SING N N 34 H3N C17 H3 SING N N 35 H3N C H4 SING N N 36 H3N C H5 SING N N 37 H3N C H6 SING N N 38 H3N C3 H7 SING N N 39 H3N C1 H8 SING N N 40 H3N C6 H9 SING N N 41 H3N C5 H10 SING N N 42 H3N C8 H11 SING N N 43 H3N C21 H12 SING N N 44 H3N C13 H13 SING N N 45 H3N C20 H14 SING N N 46 H3N C19 H15 SING N N 47 H3N C18 H16 SING N N 48 H3N C16 H17 SING N N 49 # 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 H3N InChI InChI 1.03 "InChI=1S/C23H17N3O2/c1-26-14-17(13-24-26)21-10-11-22-23(25-21)20(15-27-22)16-6-5-9-19(12-16)28-18-7-3-2-4-8-18/h2-15H,1H3" H3N InChIKey InChI 1.03 RDHFKBABHOAOCH-UHFFFAOYSA-N H3N SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ccc3occ(c4cccc(Oc5ccccc5)c4)c3n2" H3N SMILES CACTVS 3.385 "Cn1cc(cn1)c2ccc3occ(c4cccc(Oc5ccccc5)c4)c3n2" H3N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2ccc3c(n2)c(co3)c4cccc(c4)Oc5ccccc5" H3N SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2ccc3c(n2)c(co3)c4cccc(c4)Oc5ccccc5" # 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 H3N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)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 H3N "Create component" 2018-11-14 EBI H3N "Initial release" 2019-01-16 RCSB #