data_5N4 # _chem_comp.id 5N4 _chem_comp.name "~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-26 _chem_comp.pdbx_modified_date 2015-11-27 _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 361.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5N4 _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 5EDR _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 5N4 C4 C1 C 0 1 Y N N -51.119 -0.952 -24.621 1.306 -1.762 -0.002 C4 5N4 1 5N4 C14 C2 C 0 1 N N N -54.724 1.788 -21.801 -0.348 3.136 -0.009 C14 5N4 2 5N4 C5 C3 C 0 1 Y N N -51.744 -0.447 -25.770 0.248 -0.857 -0.001 C5 5N4 3 5N4 C11 C4 C 0 1 Y N N -56.427 2.467 -24.910 3.071 4.308 -0.004 C11 5N4 4 5N4 C7 C5 C 0 1 Y N N -53.354 0.551 -24.407 1.777 0.873 -0.002 C7 5N4 5 5N4 C9 C6 C 0 1 Y N N -54.589 1.363 -24.316 2.042 2.328 -0.001 C9 5N4 6 5N4 C10 C7 C 0 1 Y N N -55.359 1.724 -25.386 3.270 2.928 -0.002 C10 5N4 7 5N4 C3 C8 C 0 1 Y N N -51.685 -0.670 -23.375 2.602 -1.275 0.004 C3 5N4 8 5N4 C1 C9 C 0 1 N N N -50.122 -0.190 -21.506 4.084 -2.707 -1.398 C1 5N4 9 5N4 C2 C10 C 0 1 N N N -50.825 -1.303 -22.302 3.527 -2.468 0.007 C2 5N4 10 5N4 N6 N1 N 0 1 Y N N -52.860 0.268 -25.605 0.520 0.445 -0.001 N6 5N4 11 5N4 N8 N2 N 0 1 Y N N -52.786 0.064 -23.314 2.803 0.030 0.005 N8 5N4 12 5N4 N12 N3 N 0 1 Y N N -56.317 2.586 -23.612 1.784 4.545 -0.004 N12 5N4 13 5N4 N13 N4 N 0 1 Y N N -55.179 1.889 -23.192 1.105 3.320 -0.008 N13 5N4 14 5N4 N15 N5 N 0 1 N N N -51.213 -0.685 -27.036 -1.064 -1.304 -0.000 N15 5N4 15 5N4 C16 C11 C 0 1 Y N N -51.704 -0.117 -28.229 -2.116 -0.383 0.000 C16 5N4 16 5N4 C17 C12 C 0 1 Y N N -52.074 1.286 -28.508 -3.545 -0.704 0.001 C17 5N4 17 5N4 C18 C13 C 0 1 Y N N -52.101 2.478 -27.758 -4.272 -1.897 0.002 C18 5N4 18 5N4 C19 C14 C 0 1 Y N N -52.544 3.637 -28.349 -5.637 -1.856 0.002 C19 5N4 19 5N4 C20 C15 C 0 1 Y N N -52.926 3.668 -29.702 -6.308 -0.640 0.002 C20 5N4 20 5N4 C21 C16 C 0 1 Y N N -52.891 2.531 -30.462 -5.619 0.540 0.002 C21 5N4 21 5N4 C22 C17 C 0 1 Y N N -52.477 1.323 -29.870 -4.226 0.529 0.002 C22 5N4 22 5N4 N23 N6 N 0 1 Y N N -52.351 0.044 -30.344 -3.270 1.510 0.001 N23 5N4 23 5N4 N25 N7 N 0 1 Y N N -51.887 -0.792 -29.333 -2.003 0.918 0.006 N25 5N4 24 5N4 C26 C18 C 0 1 N N N -49.880 -1.779 -24.390 1.388 -3.267 -0.002 C26 5N4 25 5N4 O27 O1 O 0 1 N N N -49.878 -2.147 -22.993 2.726 -3.591 0.421 O27 5N4 26 5N4 C28 C19 C 0 1 N N N -51.677 -2.174 -21.364 4.673 -2.244 0.996 C28 5N4 27 5N4 H1 H1 H 0 1 N N N -55.414 2.342 -21.148 -0.711 3.096 1.018 H1 5N4 28 5N4 H2 H2 H 0 1 N N N -54.703 0.731 -21.498 -0.819 3.971 -0.528 H2 5N4 29 5N4 H3 H3 H 0 1 N N N -53.714 2.215 -21.714 -0.596 2.205 -0.519 H3 5N4 30 5N4 H4 H4 H 0 1 N N N -57.222 2.881 -25.513 3.850 5.056 -0.001 H4 5N4 31 5N4 H5 H5 H 0 1 N N N -55.169 1.474 -26.419 4.224 2.423 -0.002 H5 5N4 32 5N4 H6 H6 H 0 1 N N N -49.494 -0.639 -20.723 4.637 -1.827 -1.725 H6 5N4 33 5N4 H7 H7 H 0 1 N N N -49.493 0.404 -22.185 4.750 -3.570 -1.383 H7 5N4 34 5N4 H8 H8 H 0 1 N N N -50.877 0.461 -21.041 3.261 -2.895 -2.088 H8 5N4 35 5N4 H9 H9 H 0 1 N N N -50.429 -1.302 -27.103 -1.252 -2.256 -0.000 H9 5N4 36 5N4 H10 H10 H 0 1 N N N -51.777 2.481 -26.728 -3.758 -2.847 0.001 H10 5N4 37 5N4 H11 H11 H 0 1 N N N -52.600 4.542 -27.763 -6.200 -2.778 0.003 H11 5N4 38 5N4 H12 H12 H 0 1 N N N -53.250 4.598 -30.145 -7.388 -0.626 0.002 H12 5N4 39 5N4 H13 H13 H 0 1 N N N -53.177 2.560 -31.503 -6.152 1.479 0.002 H13 5N4 40 5N4 H14 H14 H 0 1 N N N -52.561 -0.246 -31.278 -3.444 2.465 0.001 H14 5N4 41 5N4 H15 H15 H 0 1 N N N -49.904 -2.681 -25.019 0.662 -3.683 0.697 H15 5N4 42 5N4 H16 H16 H 0 1 N N N -48.982 -1.190 -24.628 1.207 -3.653 -1.006 H16 5N4 43 5N4 H17 H17 H 0 1 N N N -51.033 -2.623 -20.594 4.267 -2.104 1.997 H17 5N4 44 5N4 H18 H18 H 0 1 N N N -52.445 -1.551 -20.882 5.334 -3.111 0.989 H18 5N4 45 5N4 H19 H19 H 0 1 N N N -52.163 -2.971 -21.945 5.235 -1.356 0.705 H19 5N4 46 # 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 5N4 C21 C22 DOUB Y N 1 5N4 C21 C20 SING Y N 2 5N4 N23 C22 SING Y N 3 5N4 N23 N25 SING Y N 4 5N4 C22 C17 SING Y N 5 5N4 C20 C19 DOUB Y N 6 5N4 N25 C16 DOUB Y N 7 5N4 C17 C16 SING Y N 8 5N4 C17 C18 DOUB Y N 9 5N4 C19 C18 SING Y N 10 5N4 C16 N15 SING N N 11 5N4 N15 C5 SING N N 12 5N4 C5 N6 DOUB Y N 13 5N4 C5 C4 SING Y N 14 5N4 N6 C7 SING Y N 15 5N4 C10 C11 SING Y N 16 5N4 C10 C9 DOUB Y N 17 5N4 C11 N12 DOUB Y N 18 5N4 C4 C26 SING N N 19 5N4 C4 C3 DOUB Y N 20 5N4 C7 C9 SING N N 21 5N4 C7 N8 DOUB Y N 22 5N4 C26 O27 SING N N 23 5N4 C9 N13 SING Y N 24 5N4 N12 N13 SING Y N 25 5N4 C3 N8 SING Y N 26 5N4 C3 C2 SING N N 27 5N4 N13 C14 SING N N 28 5N4 O27 C2 SING N N 29 5N4 C2 C1 SING N N 30 5N4 C2 C28 SING N N 31 5N4 C14 H1 SING N N 32 5N4 C14 H2 SING N N 33 5N4 C14 H3 SING N N 34 5N4 C11 H4 SING N N 35 5N4 C10 H5 SING N N 36 5N4 C1 H6 SING N N 37 5N4 C1 H7 SING N N 38 5N4 C1 H8 SING N N 39 5N4 N15 H9 SING N N 40 5N4 C18 H10 SING N N 41 5N4 C19 H11 SING N N 42 5N4 C20 H12 SING N N 43 5N4 C21 H13 SING N N 44 5N4 N23 H14 SING N N 45 5N4 C26 H15 SING N N 46 5N4 C26 H16 SING N N 47 5N4 C28 H17 SING N N 48 5N4 C28 H18 SING N N 49 5N4 C28 H19 SING N N 50 # 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 5N4 InChI InChI 1.03 "InChI=1S/C19H19N7O/c1-19(2)15-12(10-27-19)16(23-18(21-15)14-8-9-20-26(14)3)22-17-11-6-4-5-7-13(11)24-25-17/h4-9H,10H2,1-3H3,(H2,21,22,23,24,25)" 5N4 InChIKey InChI 1.03 HMWMAHXTIWOHMD-UHFFFAOYSA-N 5N4 SMILES_CANONICAL CACTVS 3.385 "Cn1nccc1c2nc(Nc3n[nH]c4ccccc34)c5COC(C)(C)c5n2" 5N4 SMILES CACTVS 3.385 "Cn1nccc1c2nc(Nc3n[nH]c4ccccc34)c5COC(C)(C)c5n2" 5N4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1(c2c(c(nc(n2)c3ccnn3C)Nc4c5ccccc5[nH]n4)CO1)C" 5N4 SMILES "OpenEye OEToolkits" 2.0.4 "CC1(c2c(c(nc(n2)c3ccnn3C)Nc4c5ccccc5[nH]n4)CO1)C" # 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 5N4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-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 5N4 "Create component" 2015-10-26 RCSB 5N4 "Initial release" 2015-12-02 RCSB #