data_409 # _chem_comp.id 409 _chem_comp.name "N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-19 _chem_comp.pdbx_modified_date 2013-09-13 _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 401.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 409 _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 4HWO _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 409 O8 O8 O 0 1 N N N -12.889 -34.871 16.270 2.146 -0.974 -0.206 O8 409 1 409 C4 C4 C 0 1 N N N -11.949 -35.316 16.914 3.201 -0.627 0.280 C4 409 2 409 C3 C3 C 0 1 N N S -10.804 -34.443 17.356 3.970 -1.573 1.166 C3 409 3 409 C2 C2 C 0 1 N N R -11.148 -33.705 18.662 5.097 -2.223 0.361 C2 409 4 409 C1 C1 C 0 1 N N N -11.189 -34.661 19.877 5.799 -3.274 1.223 C1 409 5 409 O6 O6 O 0 1 N N N -10.184 -32.641 18.861 4.553 -2.847 -0.803 O6 409 6 409 N7 N7 N 0 1 N N N -10.516 -33.452 16.336 3.066 -2.615 1.671 N7 409 7 409 N5 N5 N 0 1 N N N -11.893 -36.605 17.237 3.689 0.603 0.025 N5 409 8 409 S9 S9 S 0 1 N N N -13.092 -37.608 16.846 2.847 1.641 -0.954 S9 409 9 409 O10 O10 O 0 1 N N N -12.657 -38.906 17.229 3.596 2.848 -0.997 O10 409 10 409 O11 O11 O 0 1 N N N -13.375 -37.523 15.467 2.498 0.901 -2.116 O11 409 11 409 C12 C12 C 0 1 Y N N -14.459 -37.320 17.702 1.336 2.022 -0.133 C12 409 12 409 C13 C13 C 0 1 Y N N -14.393 -36.783 18.993 1.270 3.105 0.726 C13 409 13 409 C14 C14 C 0 1 Y N N -15.559 -36.530 19.751 0.087 3.410 1.373 C14 409 14 409 C15 C15 C 0 1 Y N N -16.798 -36.819 19.168 -1.036 2.634 1.167 C15 409 15 409 C16 C16 C 0 1 Y N N -16.876 -37.415 17.907 -0.976 1.542 0.303 C16 409 16 409 C17 C17 C 0 1 Y N N -15.707 -37.614 17.166 0.218 1.243 -0.352 C17 409 17 409 C18 C18 C 0 1 Y N N -18.220 -37.653 17.285 -2.179 0.705 0.076 C18 409 18 409 C19 C19 C 0 1 Y N N -18.277 -37.915 15.912 -2.107 -0.395 -0.791 C19 409 19 409 C20 C20 C 0 1 Y N N -19.478 -38.073 15.246 -3.197 -1.179 -1.014 C20 409 20 409 C21 C21 C 0 1 Y N N -20.679 -37.983 15.974 -4.408 -0.887 -0.373 C21 409 21 409 C22 C22 C 0 1 Y N N -20.647 -37.698 17.410 -4.494 0.222 0.505 C22 409 22 409 C23 C23 C 0 1 Y N N -19.404 -37.541 18.030 -3.362 1.013 0.727 C23 409 23 409 C27 C27 C 0 1 Y N N -22.009 -38.113 15.330 -5.569 -1.671 -0.574 C27 409 24 409 N28 N28 N 0 1 N N N -22.116 -38.342 14.014 -5.549 -2.763 -1.416 N28 409 25 409 N26 N26 N 0 1 Y N N -23.102 -37.999 16.100 -6.677 -1.328 0.071 N26 409 26 409 C25 C25 C 0 1 Y N N -23.012 -37.767 17.429 -6.710 -0.284 0.882 C25 409 27 409 N24 N24 N 0 1 Y N N -21.830 -37.614 18.077 -5.667 0.479 1.106 N24 409 28 409 H1 H1 H 0 1 N N N -9.918 -35.071 17.529 4.394 -1.022 2.005 H1 409 29 409 H2 H2 H 0 1 N N N -12.149 -33.265 18.547 5.816 -1.460 0.061 H2 409 30 409 H3 H3 H 0 1 N N N -11.438 -34.091 20.784 5.080 -4.037 1.523 H3 409 31 409 H4 H4 H 0 1 N N N -11.953 -35.435 19.709 6.602 -3.737 0.650 H4 409 32 409 H5 H5 H 0 1 N N N -10.206 -35.138 20.002 6.215 -2.798 2.111 H5 409 33 409 H6 H6 H 0 1 N N N -10.385 -32.177 19.665 3.904 -3.538 -0.611 H6 409 34 409 H7 H7 H 0 1 N N N -9.755 -32.876 16.635 2.660 -3.140 0.912 H7 409 35 409 H8 H8 H 0 1 N N N -10.269 -33.913 15.484 3.543 -3.224 2.319 H8 409 36 409 H10 H10 H 0 1 N N N -11.096 -36.956 17.729 4.533 0.881 0.414 H10 409 37 409 H11 H11 H 0 1 N N N -13.427 -36.556 19.420 2.147 3.714 0.891 H11 409 38 409 H12 H12 H 0 1 N N N -15.496 -36.126 20.750 0.042 4.256 2.043 H12 409 39 409 H13 H13 H 0 1 N N N -17.706 -36.578 19.700 -1.959 2.873 1.674 H13 409 40 409 H14 H14 H 0 1 N N N -15.775 -38.003 16.161 0.269 0.400 -1.025 H14 409 41 409 H15 H15 H 0 1 N N N -17.355 -37.996 15.356 -1.176 -0.623 -1.287 H15 409 42 409 H16 H16 H 0 1 N N N -19.494 -38.263 14.183 -3.130 -2.023 -1.684 H16 409 43 409 H17 H17 H 0 1 N N N -19.355 -37.332 19.088 -3.410 1.859 1.397 H17 409 44 409 H18 H18 H 0 1 N N N -23.082 -38.402 13.763 -4.732 -3.002 -1.880 H18 409 45 409 H19 H19 H 0 1 N N N -21.687 -37.593 13.509 -6.353 -3.291 -1.544 H19 409 46 409 H20 H20 H 0 1 N N N -23.925 -37.700 18.002 -7.638 -0.048 1.382 H20 409 47 # 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 409 N28 C27 SING N N 1 409 C20 C19 DOUB Y N 2 409 C20 C21 SING Y N 3 409 C27 C21 DOUB Y N 4 409 C27 N26 SING Y N 5 409 O11 S9 DOUB N N 6 409 C19 C18 SING Y N 7 409 C21 C22 SING Y N 8 409 N26 C25 DOUB Y N 9 409 O8 C4 DOUB N N 10 409 N7 C3 SING N N 11 409 S9 O10 DOUB N N 12 409 S9 N5 SING N N 13 409 S9 C12 SING N N 14 409 C4 N5 SING N N 15 409 C4 C3 SING N N 16 409 C17 C12 DOUB Y N 17 409 C17 C16 SING Y N 18 409 C18 C16 SING N N 19 409 C18 C23 DOUB Y N 20 409 C3 C2 SING N N 21 409 C22 C23 SING Y N 22 409 C22 N24 DOUB Y N 23 409 C25 N24 SING Y N 24 409 C12 C13 SING Y N 25 409 C16 C15 DOUB Y N 26 409 C2 O6 SING N N 27 409 C2 C1 SING N N 28 409 C13 C14 DOUB Y N 29 409 C15 C14 SING Y N 30 409 C3 H1 SING N N 31 409 C2 H2 SING N N 32 409 C1 H3 SING N N 33 409 C1 H4 SING N N 34 409 C1 H5 SING N N 35 409 O6 H6 SING N N 36 409 N7 H7 SING N N 37 409 N7 H8 SING N N 38 409 N5 H10 SING N N 39 409 C13 H11 SING N N 40 409 C14 H12 SING N N 41 409 C15 H13 SING N N 42 409 C17 H14 SING N N 43 409 C19 H15 SING N N 44 409 C20 H16 SING N N 45 409 C23 H17 SING N N 46 409 N28 H18 SING N N 47 409 N28 H19 SING N N 48 409 C25 H20 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 409 SMILES ACDLabs 12.01 "O=C(NS(=O)(=O)c3cccc(c2ccc1c(ncnc1N)c2)c3)C(N)C(O)C" 409 InChI InChI 1.03 "InChI=1S/C18H19N5O4S/c1-10(24)16(19)18(25)23-28(26,27)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-9-22-17(14)20/h2-10,16,24H,19H2,1H3,(H,23,25)(H2,20,21,22)/t10-,16+/m1/s1" 409 InChIKey InChI 1.03 QIPHQMPGDDKWIL-HWPZZCPQSA-N 409 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2" 409 SMILES CACTVS 3.370 "C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2" 409 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)ncnc3N)N)O" 409 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)ncnc3N)N)O" # 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 409 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide" 409 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R)-2-azanyl-N-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonyl-3-oxidanyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 409 "Create component" 2012-11-19 RCSB 409 "Initial release" 2013-09-18 RCSB #