data_14X # _chem_comp.id 14X _chem_comp.name "3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-11 _chem_comp.pdbx_modified_date 2012-10-26 _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 295.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 14X _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 4HBX _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 14X C4 C4 C 0 1 Y N N 50.332 2.294 21.586 -0.613 -0.797 -0.280 C4 14X 1 14X C5 C5 C 0 1 Y N N 50.130 3.458 22.357 -0.240 -1.632 0.757 C5 14X 2 14X C6 C6 C 0 1 Y N N 50.580 4.697 21.960 1.062 -1.633 1.219 C6 14X 3 14X C11 C11 C 0 1 N N N 53.015 0.469 24.379 -4.417 1.419 1.747 C11 14X 4 14X C7 C7 C 0 1 Y N N 51.302 4.755 20.769 2.001 -0.792 0.639 C7 14X 5 14X C8 C8 C 0 1 N N N 52.887 6.133 19.374 4.264 0.014 0.563 C8 14X 6 14X C9 C9 C 0 1 N N N 52.345 -0.286 22.236 -3.259 1.750 -0.332 C9 14X 7 14X C10 C10 C 0 1 N N N 53.271 -0.642 23.361 -3.535 2.464 1.015 C10 14X 8 14X C12 C12 C 0 1 N N N 51.526 0.550 24.380 -3.818 0.075 1.283 C12 14X 9 14X N1 N1 N 0 1 N N N 51.975 5.996 20.434 3.322 -0.779 1.090 N1 14X 10 14X N2 N2 N 0 1 N N N 51.157 0.297 22.953 -3.108 0.326 0.020 N2 14X 11 14X C3 C3 C 0 1 Y N N 50.990 2.390 20.356 0.322 0.041 -0.866 C3 14X 12 14X O2 O2 O 0 1 N N N 48.820 1.077 23.152 -2.236 -0.319 -2.197 O2 14X 13 14X S S S 0 1 N N N 49.816 0.752 22.162 -2.276 -0.803 -0.861 S 14X 14 14X O1 O1 O 0 1 N N N 49.812 -0.101 21.090 -2.820 -2.067 -0.508 O1 14X 15 14X C2 C2 C 0 1 Y N N 51.456 3.635 19.953 1.618 0.045 -0.404 C2 14X 16 14X C1 C1 C 0 1 N N N 52.074 3.902 18.596 2.667 0.943 -1.017 C1 14X 17 14X O O O 0 1 N N N 53.565 7.141 19.403 5.389 -0.042 1.020 O 14X 18 14X N N N 0 1 N N N 53.059 5.050 18.602 4.023 0.869 -0.447 N 14X 19 14X C C C 0 1 N N N 54.192 5.051 17.601 5.100 1.706 -0.982 C 14X 20 14X H1 H1 H 0 1 N N N 49.602 3.374 23.295 -0.971 -2.286 1.209 H1 14X 21 14X H2 H2 H 0 1 N N N 50.383 5.583 22.545 1.348 -2.287 2.029 H2 14X 22 14X H3 H3 H 0 1 N N N 53.401 0.198 25.373 -4.327 1.528 2.828 H3 14X 23 14X H4 H4 H 0 1 N N N 53.467 1.419 24.057 -5.458 1.505 1.437 H4 14X 24 14X H5 H5 H 0 1 N N N 52.061 -1.179 21.659 -4.100 1.885 -1.012 H5 14X 25 14X H6 H6 H 0 1 N N N 52.804 0.454 21.564 -2.341 2.129 -0.781 H6 14X 26 14X H7 H7 H 0 1 N N N 53.023 -1.628 23.781 -4.080 3.395 0.859 H7 14X 27 14X H8 H8 H 0 1 N N N 54.319 -0.639 23.027 -2.607 2.643 1.559 H8 14X 28 14X H9 H9 H 0 1 N N N 51.187 1.546 24.702 -3.120 -0.299 2.033 H9 14X 29 14X H10 H10 H 0 1 N N N 51.092 -0.216 25.039 -4.615 -0.651 1.124 H10 14X 30 14X H11 H11 H 0 1 N N N 51.778 6.803 20.991 3.568 -1.370 1.819 H11 14X 31 14X H12 H12 H 0 1 N N N 51.132 1.518 19.735 0.034 0.690 -1.679 H12 14X 32 14X H13 H13 H 0 1 N N N 51.268 4.137 17.886 2.737 0.716 -2.081 H13 14X 33 14X H14 H14 H 0 1 N N N 52.599 2.993 18.267 2.317 1.971 -0.919 H14 14X 34 14X H15 H15 H 0 1 N N N 54.808 5.951 17.744 5.125 2.653 -0.444 H15 14X 35 14X H16 H16 H 0 1 N N N 54.813 4.155 17.749 6.054 1.193 -0.861 H16 14X 36 14X H17 H17 H 0 1 N N N 53.780 5.047 16.581 4.921 1.895 -2.041 H17 14X 37 # 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 14X C N SING N N 1 14X C1 N SING N N 2 14X C1 C2 SING N N 3 14X N C8 SING N N 4 14X C8 O DOUB N N 5 14X C8 N1 SING N N 6 14X C2 C3 DOUB Y N 7 14X C2 C7 SING Y N 8 14X C3 C4 SING Y N 9 14X N1 C7 SING N N 10 14X C7 C6 DOUB Y N 11 14X O1 S DOUB N N 12 14X C4 S SING N N 13 14X C4 C5 DOUB Y N 14 14X C6 C5 SING Y N 15 14X S N2 SING N N 16 14X S O2 DOUB N N 17 14X C9 N2 SING N N 18 14X C9 C10 SING N N 19 14X N2 C12 SING N N 20 14X C10 C11 SING N N 21 14X C11 C12 SING N N 22 14X C5 H1 SING N N 23 14X C6 H2 SING N N 24 14X C11 H3 SING N N 25 14X C11 H4 SING N N 26 14X C9 H5 SING N N 27 14X C9 H6 SING N N 28 14X C10 H7 SING N N 29 14X C10 H8 SING N N 30 14X C12 H9 SING N N 31 14X C12 H10 SING N N 32 14X N1 H11 SING N N 33 14X C3 H12 SING N N 34 14X C1 H13 SING N N 35 14X C1 H14 SING N N 36 14X C H15 SING N N 37 14X C H16 SING N N 38 14X C H17 SING N N 39 # 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 14X SMILES ACDLabs 12.01 "O=S(=O)(c2cc1c(NC(=O)N(C)C1)cc2)N3CCCC3" 14X InChI InChI 1.03 "InChI=1S/C13H17N3O3S/c1-15-9-10-8-11(4-5-12(10)14-13(15)17)20(18,19)16-6-2-3-7-16/h4-5,8H,2-3,6-7,9H2,1H3,(H,14,17)" 14X InChIKey InChI 1.03 JPBCSPCBFLTTPI-UHFFFAOYSA-N 14X SMILES_CANONICAL CACTVS 3.370 "CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)N3CCCC3" 14X SMILES CACTVS 3.370 "CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)N3CCCC3" 14X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1Cc2cc(ccc2NC1=O)S(=O)(=O)N3CCCC3" 14X SMILES "OpenEye OEToolkits" 1.7.6 "CN1Cc2cc(ccc2NC1=O)S(=O)(=O)N3CCCC3" # 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 14X "SYSTEMATIC NAME" ACDLabs 12.01 "3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one" 14X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-methyl-6-pyrrolidin-1-ylsulfonyl-1,4-dihydroquinazolin-2-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 14X "Create component" 2012-10-11 RCSB 14X "Initial release" 2012-10-26 RCSB #