data_2QU # _chem_comp.id 2QU _chem_comp.name "6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 F N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-09 _chem_comp.pdbx_modified_date 2014-04-18 _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 241.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2QU _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 4OBP _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 2QU C1 C1 C 0 1 Y N N -15.941 -4.232 27.920 1.662 2.180 0.004 C1 2QU 1 2QU C2 C2 C 0 1 Y N N -16.746 -5.276 27.570 0.308 2.006 0.004 C2 2QU 2 2QU C3 C3 C 0 1 Y N N -16.859 -6.370 28.428 -0.230 0.710 0.001 C3 2QU 3 2QU N4 N4 N 0 1 Y N N -16.168 -6.439 29.562 0.545 -0.358 -0.000 N4 2QU 4 2QU C5 C5 C 0 1 Y N N -15.330 -5.432 29.941 1.870 -0.244 0.001 C5 2QU 5 2QU C6 C6 C 0 1 Y N N -15.211 -4.277 29.123 2.478 1.034 0.003 C6 2QU 6 2QU N7 N7 N 0 1 Y N N -14.393 -3.222 29.439 3.815 1.116 -0.001 N7 2QU 7 2QU C8 C8 C 0 1 Y N N -13.702 -3.355 30.556 4.549 0.028 -0.002 C8 2QU 8 2QU N9 N9 N 0 1 Y N N -13.686 -4.388 31.405 4.029 -1.189 0.000 N9 2QU 9 2QU C10 C10 C 0 1 Y N N -14.495 -5.481 31.112 2.718 -1.383 -0.000 C10 2QU 10 2QU N11 N11 N 0 1 N N N -14.427 -6.610 31.852 2.192 -2.658 -0.002 N11 2QU 11 2QU C12 C12 C 0 1 Y N N -17.826 -7.467 28.175 -1.704 0.537 0.000 C12 2QU 12 2QU C13 C13 C 0 1 Y N N -18.351 -7.686 26.902 -2.557 1.645 -0.004 C13 2QU 13 2QU C14 C14 C 0 1 Y N N -19.323 -8.648 26.726 -3.921 1.440 -0.005 C14 2QU 14 2QU N15 N15 N 0 1 Y N N -19.786 -9.436 27.707 -4.424 0.220 -0.002 N15 2QU 15 2QU C16 C16 C 0 1 Y N N -19.231 -9.244 28.941 -3.655 -0.853 0.002 C16 2QU 16 2QU C17 C17 C 0 1 Y N N -18.273 -8.268 29.229 -2.276 -0.737 -0.002 C17 2QU 17 2QU F18 F18 F 0 1 N N N -19.586 -10.140 29.888 -4.221 -2.080 0.005 F18 2QU 18 2QU H1 H1 H 0 1 N N N -15.864 -3.370 27.274 2.094 3.169 0.002 H1 2QU 19 2QU H2 H2 H 0 1 N N N -17.291 -5.256 26.638 -0.347 2.865 0.005 H2 2QU 20 2QU H3 H3 H 0 1 N N N -13.067 -2.521 30.818 5.624 0.131 -0.006 H3 2QU 21 2QU H4 H4 H 0 1 N N N -13.744 -6.496 32.573 1.231 -2.785 -0.002 H4 2QU 22 2QU H5 H5 H 0 1 N N N -15.320 -6.792 32.264 2.784 -3.426 -0.002 H5 2QU 23 2QU H6 H6 H 0 1 N N N -17.999 -7.107 26.061 -2.154 2.647 -0.006 H6 2QU 24 2QU H7 H7 H 0 1 N N N -19.737 -8.775 25.737 -4.587 2.290 -0.008 H7 2QU 25 2QU H8 H8 H 0 1 N N N -17.892 -8.138 30.231 -1.651 -1.618 -0.003 H8 2QU 26 # 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 2QU C14 C13 DOUB Y N 1 2QU C14 N15 SING Y N 2 2QU C13 C12 SING Y N 3 2QU C2 C1 DOUB Y N 4 2QU C2 C3 SING Y N 5 2QU N15 C16 DOUB Y N 6 2QU C1 C6 SING Y N 7 2QU C12 C3 SING N N 8 2QU C12 C17 DOUB Y N 9 2QU C3 N4 DOUB Y N 10 2QU C16 C17 SING Y N 11 2QU C16 F18 SING N N 12 2QU C6 N7 DOUB Y N 13 2QU C6 C5 SING Y N 14 2QU N7 C8 SING Y N 15 2QU N4 C5 SING Y N 16 2QU C5 C10 DOUB Y N 17 2QU C8 N9 DOUB Y N 18 2QU C10 N9 SING Y N 19 2QU C10 N11 SING N N 20 2QU C1 H1 SING N N 21 2QU C2 H2 SING N N 22 2QU C8 H3 SING N N 23 2QU N11 H4 SING N N 24 2QU N11 H5 SING N N 25 2QU C13 H6 SING N N 26 2QU C14 H7 SING N N 27 2QU C17 H8 SING N N 28 # 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 2QU SMILES ACDLabs 12.01 "Fc3nccc(c2nc1c(ncnc1N)cc2)c3" 2QU InChI InChI 1.03 "InChI=1S/C12H8FN5/c13-10-5-7(3-4-15-10)8-1-2-9-11(18-8)12(14)17-6-16-9/h1-6H,(H2,14,16,17)" 2QU InChIKey InChI 1.03 CLODUYRNZMIONW-UHFFFAOYSA-N 2QU SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2ccc(nc12)c3ccnc(F)c3" 2QU SMILES CACTVS 3.385 "Nc1ncnc2ccc(nc12)c3ccnc(F)c3" 2QU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(nc2c1ncnc2N)c3ccnc(c3)F" 2QU SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(nc2c1ncnc2N)c3ccnc(c3)F" # 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 2QU "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine" 2QU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(2-fluoranylpyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2QU "Create component" 2014-01-09 RCSB 2QU "Initial release" 2014-04-23 RCSB #