data_LQF # _chem_comp.id LQF _chem_comp.name "5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-17 _chem_comp.pdbx_modified_date 2017-01-20 _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 384.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LQF _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 5H19 _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 LQF C2 C1 C 0 1 Y N N 4.871 13.191 11.751 -0.705 1.307 -0.256 C2 LQF 1 LQF C3 C2 C 0 1 Y N N 5.866 14.006 14.347 1.984 0.624 -0.014 C3 LQF 2 LQF C11 C3 C 0 1 N N N 7.869 14.851 13.074 1.408 -1.732 -0.306 C11 LQF 3 LQF C13 C4 C 0 1 N N N 4.215 12.816 10.433 -2.137 1.753 -0.391 C13 LQF 4 LQF C15 C5 C 0 1 N N N 6.828 14.172 10.562 -1.362 -1.089 -0.547 C15 LQF 5 LQF C16 C6 C 0 1 Y N N 6.968 16.633 16.165 5.200 -1.240 0.164 C16 LQF 6 LQF C18 C7 C 0 1 Y N N 6.158 17.145 17.088 5.860 -1.402 1.325 C18 LQF 7 LQF C19 C8 C 0 1 Y N N 6.980 18.661 15.707 7.337 -1.322 -0.326 C19 LQF 8 LQF C20 C9 C 0 1 N N N 5.940 14.156 9.291 -2.673 -0.497 -1.064 C20 LQF 9 LQF C21 C10 C 0 1 Y N N 6.154 18.571 16.757 7.237 -1.455 1.009 C21 LQF 10 LQF C22 C11 C 0 1 N N N 7.358 15.172 16.054 3.705 -1.130 0.008 C22 LQF 11 LQF C23 C12 C 0 1 N N N 4.455 12.656 7.970 -4.444 1.028 -0.424 C23 LQF 12 LQF C24 C13 C 0 1 Y N N 5.450 12.231 6.873 -5.368 -0.084 0.001 C24 LQF 13 LQF C25 C14 C 0 1 Y N N 5.898 13.161 5.916 -5.842 -0.131 1.299 C25 LQF 14 LQF C26 C15 C 0 1 Y N N 5.925 10.902 6.837 -5.744 -1.055 -0.908 C26 LQF 15 LQF C27 C16 C 0 1 Y N N 6.849 10.510 5.853 -6.592 -2.075 -0.518 C27 LQF 16 LQF C28 C17 C 0 1 Y N N 6.827 12.780 4.937 -6.689 -1.152 1.689 C28 LQF 17 LQF C29 C18 C 0 1 Y N N 7.294 11.455 4.907 -7.062 -2.125 0.781 C29 LQF 18 LQF N1 N1 N 0 1 Y N N 4.687 13.377 14.169 1.610 1.934 0.071 N1 LQF 19 LQF C4 C19 C 0 1 Y N N 4.198 12.939 13.034 0.290 2.290 -0.045 C4 LQF 20 LQF C5 C20 C 0 1 Y N N 6.586 14.202 13.186 1.021 -0.356 -0.216 C5 LQF 21 LQF C6 C21 C 0 1 Y N N 6.051 13.837 11.831 -0.348 0.005 -0.335 C6 LQF 22 LQF N7 N2 N 0 1 Y N N 3.061 12.345 13.117 0.238 3.606 0.077 N7 LQF 23 LQF N8 N3 N 0 1 Y N N 2.767 12.384 14.515 1.424 4.070 0.258 N8 LQF 24 LQF N9 N4 N 0 1 N N N 6.246 14.321 15.594 3.307 0.277 0.100 N9 LQF 25 LQF C10 C22 C 0 1 Y N N 3.769 12.991 15.018 2.297 3.098 0.263 C10 LQF 26 LQF N12 N5 N 0 1 N N N 5.152 12.894 9.264 -3.051 0.625 -0.189 N12 LQF 27 LQF N14 N6 N 0 1 N N N 8.885 15.375 12.938 1.716 -2.823 -0.377 N14 LQF 28 LQF O17 O1 O 0 1 Y N N 7.541 17.505 15.303 6.100 -1.187 -0.832 O17 LQF 29 LQF H1 H1 H 0 1 N N N 3.374 13.502 10.253 -2.345 2.522 0.352 H1 LQF 30 LQF H2 H2 H 0 1 N N N 3.838 11.786 10.511 -2.291 2.166 -1.388 H2 LQF 31 LQF H3 H3 H 0 1 N N N 7.633 13.433 10.437 -1.544 -1.601 0.398 H3 LQF 32 LQF H4 H4 H 0 1 N N N 7.265 15.175 10.672 -0.977 -1.803 -1.276 H4 LQF 33 LQF H5 H5 H 0 1 N N N 5.634 16.636 17.883 5.422 -1.476 2.309 H5 LQF 34 LQF H6 H6 H 0 1 N N N 7.183 19.601 15.215 8.255 -1.320 -0.893 H6 LQF 35 LQF H7 H7 H 0 1 N N N 6.577 14.212 8.396 -2.537 -0.138 -2.084 H7 LQF 36 LQF H8 H8 H 0 1 N N N 5.256 15.017 9.309 -3.453 -1.258 -1.043 H8 LQF 37 LQF H9 H9 H 0 1 N N N 5.611 19.366 17.246 8.053 -1.582 1.706 H9 LQF 38 LQF H10 H10 H 0 1 N N N 7.686 14.819 17.043 3.411 -1.528 -0.963 H10 LQF 39 LQF H11 H11 H 0 1 N N N 8.189 15.083 15.339 3.215 -1.699 0.798 H11 LQF 40 LQF H12 H12 H 0 1 N N N 3.951 13.582 7.658 -4.589 1.236 -1.484 H12 LQF 41 LQF H13 H13 H 0 1 N N N 3.708 11.860 8.105 -4.665 1.925 0.155 H13 LQF 42 LQF H14 H14 H 0 1 N N N 5.524 14.174 5.936 -5.551 0.630 2.008 H14 LQF 43 LQF H15 H15 H 0 1 N N N 5.578 10.185 7.567 -5.377 -1.016 -1.923 H15 LQF 44 LQF H16 H16 H 0 1 N N N 7.214 9.494 5.822 -6.886 -2.834 -1.229 H16 LQF 45 LQF H17 H17 H 0 1 N N N 7.180 13.499 4.212 -7.059 -1.188 2.702 H17 LQF 46 LQF H18 H18 H 0 1 N N N 8.003 11.157 4.149 -7.723 -2.922 1.085 H18 LQF 47 LQF H19 H19 H 0 1 N N N 5.433 14.739 16.000 3.978 0.963 0.241 H19 LQF 48 LQF H20 H20 H 0 1 N N N 3.855 13.175 16.079 3.364 3.197 0.394 H20 LQF 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 LQF C29 C28 DOUB Y N 1 LQF C29 C27 SING Y N 2 LQF C28 C25 SING Y N 3 LQF C27 C26 DOUB Y N 4 LQF C25 C24 DOUB Y N 5 LQF C26 C24 SING Y N 6 LQF C24 C23 SING N N 7 LQF C23 N12 SING N N 8 LQF N12 C20 SING N N 9 LQF N12 C13 SING N N 10 LQF C20 C15 SING N N 11 LQF C13 C2 SING N N 12 LQF C15 C6 SING N N 13 LQF C2 C6 DOUB Y N 14 LQF C2 C4 SING Y N 15 LQF C6 C5 SING Y N 16 LQF N14 C11 TRIP N N 17 LQF C4 N7 DOUB Y N 18 LQF C4 N1 SING Y N 19 LQF C11 C5 SING N N 20 LQF N7 N8 SING Y N 21 LQF C5 C3 DOUB Y N 22 LQF N1 C3 SING Y N 23 LQF N1 C10 SING Y N 24 LQF C3 N9 SING N N 25 LQF N8 C10 DOUB Y N 26 LQF O17 C19 SING Y N 27 LQF O17 C16 SING Y N 28 LQF N9 C22 SING N N 29 LQF C19 C21 DOUB Y N 30 LQF C22 C16 SING N N 31 LQF C16 C18 DOUB Y N 32 LQF C21 C18 SING Y N 33 LQF C13 H1 SING N N 34 LQF C13 H2 SING N N 35 LQF C15 H3 SING N N 36 LQF C15 H4 SING N N 37 LQF C18 H5 SING N N 38 LQF C19 H6 SING N N 39 LQF C20 H7 SING N N 40 LQF C20 H8 SING N N 41 LQF C21 H9 SING N N 42 LQF C22 H10 SING N N 43 LQF C22 H11 SING N N 44 LQF C23 H12 SING N N 45 LQF C23 H13 SING N N 46 LQF C25 H14 SING N N 47 LQF C26 H15 SING N N 48 LQF C27 H16 SING N N 49 LQF C28 H17 SING N N 50 LQF C29 H18 SING N N 51 LQF N9 H19 SING N N 52 LQF C10 H20 SING N N 53 # 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 LQF InChI InChI 1.03 "InChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2" LQF InChIKey InChI 1.03 QBTUKQKTXYTWPD-UHFFFAOYSA-N LQF SMILES_CANONICAL CACTVS 3.385 "N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5" LQF SMILES CACTVS 3.385 "N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5" LQF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2" LQF SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2" # 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 LQF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7~{H}-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LQF "Create component" 2016-10-17 PDBJ LQF "Initial release" 2017-01-25 RCSB #