data_P9L # _chem_comp.id P9L _chem_comp.name "1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-26 _chem_comp.pdbx_modified_date 2014-09-05 _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 325.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P9L _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 4A9L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 P9L O3 O3 O 0 1 N N N 29.302 51.162 -3.372 -2.142 -0.775 -2.046 O3 P9L 1 P9L S S S 0 1 N N N 29.412 49.996 -2.541 -2.092 0.332 -1.155 S P9L 2 P9L O2 O2 O 0 1 N N N 30.526 49.960 -1.630 -2.541 1.633 -1.506 O2 P9L 3 P9L N3 N3 N 0 1 N N N 29.534 48.706 -3.520 -2.948 -0.112 0.191 N3 P9L 4 P9L C14 C14 C 0 1 N N N 29.937 47.406 -2.940 -3.542 0.900 1.079 C14 P9L 5 P9L C13 C13 C 0 1 N N N 30.389 46.466 -4.028 -5.015 0.542 1.304 C13 P9L 6 P9L O4 O4 O 0 1 N N N 29.397 46.321 -5.011 -5.108 -0.817 1.739 O4 P9L 7 P9L C12 C12 C 0 1 N N N 29.390 47.551 -5.699 -4.632 -1.770 0.785 C12 P9L 8 P9L C11 C11 C 0 1 N N N 28.850 48.677 -4.836 -3.144 -1.530 0.531 C11 P9L 9 P9L C5 C5 C 0 1 Y N N 27.893 49.680 -1.725 -0.407 0.502 -0.668 C5 P9L 10 P9L C4 C4 C 0 1 Y N N 27.902 48.835 -0.629 0.447 -0.587 -0.736 C4 P9L 11 P9L C6 C6 C 0 1 Y N N 26.711 50.108 -2.314 0.064 1.724 -0.224 C6 P9L 12 P9L C7 C7 C 0 1 Y N N 25.500 49.783 -1.724 1.384 1.866 0.158 C7 P9L 13 P9L C8 C8 C 0 1 Y N N 25.508 49.000 -0.577 2.242 0.776 0.097 C8 P9L 14 P9L C3 C3 C 0 1 Y N N 26.694 48.512 -0.040 1.761 -0.448 -0.355 C3 P9L 15 P9L C2 C2 C 0 1 N N N 26.668 47.651 1.198 2.723 -1.612 -0.414 C2 P9L 16 P9L N2 N2 N 0 1 N N N 24.341 48.570 0.070 3.578 0.899 0.480 N2 P9L 17 P9L C9 C9 C 0 1 N N N 23.072 49.095 -0.458 4.055 2.203 0.947 C9 P9L 18 P9L C10 C10 C 0 1 N N N 24.291 47.342 0.699 4.444 -0.122 0.439 C10 P9L 19 P9L O1 O1 O 0 1 N N N 23.294 46.650 0.605 5.591 0.077 0.792 O1 P9L 20 P9L N1 N1 N 0 1 N N N 25.447 46.837 1.193 4.108 -1.354 0.018 N1 P9L 21 P9L C1 C1 C 0 1 N N N 25.488 45.538 1.874 5.104 -2.427 -0.007 C1 P9L 22 P9L H141 H141 H 0 0 N N N 30.763 47.565 -2.231 -3.015 0.905 2.033 H141 P9L 23 P9L H142 H142 H 0 0 N N N 29.080 46.963 -2.411 -3.470 1.884 0.614 H142 P9L 24 P9L H111 H111 H 0 0 N N N 27.772 48.526 -4.679 -2.809 -2.156 -0.297 H111 P9L 25 P9L H112 H112 H 0 0 N N N 29.015 49.636 -5.349 -2.577 -1.774 1.429 H112 P9L 26 P9L H131 H131 H 0 0 N N N 31.301 46.867 -4.494 -5.437 1.198 2.066 H131 P9L 27 P9L H132 H132 H 0 0 N N N 30.605 45.482 -3.587 -5.566 0.664 0.371 H132 P9L 28 P9L H121 H121 H 0 0 N N N 30.419 47.796 -6.001 -4.779 -2.778 1.174 H121 P9L 29 P9L H122 H122 H 0 0 N N N 28.758 47.454 -6.594 -5.182 -1.656 -0.149 H122 P9L 30 P9L H4 H4 H 0 1 N N N 28.830 48.438 -0.244 0.081 -1.541 -1.086 H4 P9L 31 P9L H6 H6 H 0 1 N N N 26.735 50.689 -3.224 -0.603 2.571 -0.177 H6 P9L 32 P9L H7 H7 H 0 1 N N N 24.569 50.131 -2.147 1.747 2.822 0.504 H7 P9L 33 P9L H21C H21C H 0 0 N N N 27.549 46.993 1.207 2.321 -2.412 0.207 H21C P9L 34 P9L H22C H22C H 0 0 N N N 26.680 48.292 2.092 2.753 -1.972 -1.442 H22C P9L 35 P9L H91C H91C H 0 0 N N N 22.234 48.689 0.128 3.921 2.273 2.026 H91C P9L 36 P9L H92C H92C H 0 0 N N N 23.071 50.193 -0.386 5.112 2.311 0.704 H92C P9L 37 P9L H93C H93C H 0 0 N N N 22.962 48.797 -1.511 3.487 2.994 0.458 H93C P9L 38 P9L H11C H11C H 0 0 N N N 24.508 45.047 1.787 5.604 -2.437 -0.976 H11C P9L 39 P9L H12C H12C H 0 0 N N N 26.258 44.905 1.409 5.840 -2.259 0.779 H12C P9L 40 P9L H13C H13C H 0 0 N N N 25.729 45.689 2.937 4.611 -3.385 0.156 H13C P9L 41 # 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 P9L O3 S DOUB N N 1 P9L S O2 DOUB N N 2 P9L S N3 SING N N 3 P9L S C5 SING N N 4 P9L N3 C14 SING N N 5 P9L N3 C11 SING N N 6 P9L C14 C13 SING N N 7 P9L C13 O4 SING N N 8 P9L O4 C12 SING N N 9 P9L C12 C11 SING N N 10 P9L C5 C4 SING Y N 11 P9L C5 C6 DOUB Y N 12 P9L C4 C3 DOUB Y N 13 P9L C6 C7 SING Y N 14 P9L C7 C8 DOUB Y N 15 P9L C8 C3 SING Y N 16 P9L C8 N2 SING N N 17 P9L C3 C2 SING N N 18 P9L C2 N1 SING N N 19 P9L N2 C9 SING N N 20 P9L N2 C10 SING N N 21 P9L C10 O1 DOUB N N 22 P9L C10 N1 SING N N 23 P9L N1 C1 SING N N 24 P9L C14 H141 SING N N 25 P9L C14 H142 SING N N 26 P9L C11 H111 SING N N 27 P9L C11 H112 SING N N 28 P9L C13 H131 SING N N 29 P9L C13 H132 SING N N 30 P9L C12 H121 SING N N 31 P9L C12 H122 SING N N 32 P9L C4 H4 SING N N 33 P9L C6 H6 SING N N 34 P9L C7 H7 SING N N 35 P9L C2 H21C SING N N 36 P9L C2 H22C SING N N 37 P9L C9 H91C SING N N 38 P9L C9 H92C SING N N 39 P9L C9 H93C SING N N 40 P9L C1 H11C SING N N 41 P9L C1 H12C SING N N 42 P9L C1 H13C SING N N 43 # 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 P9L SMILES ACDLabs 12.01 "O=S(=O)(N1CCOCC1)c3cc2c(N(C(=O)N(C)C2)C)cc3" P9L InChI InChI 1.03 "InChI=1S/C14H19N3O4S/c1-15-10-11-9-12(3-4-13(11)16(2)14(15)18)22(19,20)17-5-7-21-8-6-17/h3-4,9H,5-8,10H2,1-2H3" P9L InChIKey InChI 1.03 LFBDSGLXLXJATE-UHFFFAOYSA-N P9L SMILES_CANONICAL CACTVS 3.385 "CN1Cc2cc(ccc2N(C)C1=O)[S](=O)(=O)N3CCOCC3" P9L SMILES CACTVS 3.385 "CN1Cc2cc(ccc2N(C)C1=O)[S](=O)(=O)N3CCOCC3" P9L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1Cc2cc(ccc2N(C1=O)C)S(=O)(=O)N3CCOCC3" P9L SMILES "OpenEye OEToolkits" 1.9.2 "CN1Cc2cc(ccc2N(C1=O)C)S(=O)(=O)N3CCOCC3" # 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 P9L "SYSTEMATIC NAME" ACDLabs 12.01 "1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one" P9L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 1,3-dimethyl-6-morpholin-4-ylsulfonyl-4H-quinazolin-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 P9L "Create component" 2011-11-26 EBI P9L "Modify descriptor" 2014-09-05 RCSB #