data_13F # _chem_comp.id 13F _chem_comp.name 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 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 2012-10-02 _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 317.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 13F _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 4HBY _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 13F C4 C4 C 0 1 Y N N 6.586 3.900 22.121 -0.241 0.033 -1.476 C4 DRG 1 13F C14 C14 C 0 1 N N N 8.909 4.054 18.723 3.133 0.768 1.034 C14 DRG 2 13F C5 C5 C 0 1 Y N N 6.747 2.791 21.375 -0.348 0.943 -0.441 C5 DRG 3 13F C6 C6 C 0 1 Y N N 7.821 0.507 23.831 -3.100 -0.373 0.740 C6 DRG 4 13F C11 C11 C 0 1 Y N N 8.426 -0.422 23.058 -4.177 -0.624 -0.102 C11 DRG 5 13F C7 C7 C 0 1 Y N N 8.445 1.013 24.830 -2.420 -1.432 1.327 C7 DRG 6 13F C8 C8 C 0 1 Y N N 9.737 0.710 25.055 -2.816 -2.730 1.073 C8 DRG 7 13F C9 C9 C 0 1 Y N N 10.399 -0.120 24.278 -3.888 -2.977 0.234 C9 DRG 8 13F C10 C10 C 0 1 Y N N 9.738 -0.736 23.262 -4.567 -1.925 -0.352 C10 DRG 9 13F C12 C12 C 0 1 Y N N 7.519 2.887 20.231 0.739 1.190 0.380 C12 DRG 10 13F C13 C13 C 0 1 Y N N 8.090 4.000 19.919 1.924 0.526 0.161 C13 DRG 11 13F N1 N1 N 0 1 N N N 8.696 6.109 20.458 3.250 -1.056 -1.086 N1 DRG 12 13F N2 N2 N 0 1 N N N 6.592 1.140 23.417 -2.699 0.942 0.990 N2 DRG 13 13F C3 C3 C 0 1 Y N N 7.181 5.066 21.788 0.946 -0.639 -1.696 C3 DRG 14 13F O2 O2 O 0 1 N N N 10.165 7.099 19.550 5.344 -1.479 -0.577 O2 DRG 15 13F C1 C1 C 0 1 N N N 9.594 6.217 19.525 4.331 -0.856 -0.322 C1 DRG 16 13F C2 C2 C 0 1 Y N N 7.977 5.062 20.664 2.041 -0.391 -0.878 C2 DRG 17 13F N N N 0 1 N N N 9.772 5.160 18.769 4.351 0.004 0.712 N DRG 18 13F C C C 0 1 N N N 10.886 5.117 17.867 5.568 0.179 1.509 C DRG 19 13F S S S 0 1 N N N 6.036 1.428 21.872 -1.869 1.789 -0.166 S DRG 20 13F O O O 0 1 N N N 4.760 1.730 22.204 -1.533 3.040 0.418 O DRG 21 13F O1 O1 O 0 1 N N N 6.290 0.180 21.037 -2.619 1.668 -1.367 O1 DRG 22 13F H1 H1 H 0 1 N N N 5.967 3.856 23.005 -1.092 -0.157 -2.114 H1 DRG 23 13F H2 H2 H 0 1 N N N 8.257 4.140 17.841 3.378 1.829 0.983 H2 DRG 24 13F H3 H3 H 0 1 N N N 9.505 3.132 18.650 2.856 0.539 2.063 H3 DRG 25 13F H4 H4 H 0 1 N N N 7.869 -0.917 22.276 -4.708 0.198 -0.559 H4 DRG 26 13F H5 H5 H 0 1 N N N 7.930 1.688 25.497 -1.583 -1.240 1.981 H5 DRG 27 13F H6 H6 H 0 1 N N N 10.244 1.160 25.896 -2.287 -3.554 1.529 H6 DRG 28 13F H7 H7 H 0 1 N N N 11.449 -0.309 24.444 -4.195 -3.993 0.037 H7 DRG 29 13F H8 H8 H 0 1 N N N 10.239 -1.456 22.632 -5.404 -2.120 -1.006 H8 DRG 30 13F H9 H9 H 0 1 N N N 7.644 2.023 19.595 0.658 1.901 1.189 H9 DRG 31 13F H10 H10 H 0 1 N N N 8.554 6.896 21.059 3.309 -1.692 -1.816 H10 DRG 32 13F H11 H11 H 0 1 N N N 6.620 2.043 23.845 -2.907 1.358 1.841 H11 DRG 33 13F H12 H12 H 0 1 N N N 7.039 5.961 22.376 1.023 -1.352 -2.503 H12 DRG 34 13F H13 H13 H 0 1 N N N 11.491 6.028 17.987 5.565 -0.531 2.336 H13 DRG 35 13F H14 H14 H 0 1 N N N 11.504 4.234 18.089 6.442 0.001 0.881 H14 DRG 36 13F H15 H15 H 0 1 N N N 10.518 5.056 16.832 5.603 1.195 1.901 H15 DRG 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 13F C N SING N N 1 13F C14 N SING N N 2 13F C14 C13 SING N N 3 13F N C1 SING N N 4 13F C1 O2 DOUB N N 5 13F C1 N1 SING N N 6 13F C13 C12 DOUB Y N 7 13F C13 C2 SING Y N 8 13F C12 C5 SING Y N 9 13F N1 C2 SING N N 10 13F C2 C3 DOUB Y N 11 13F O1 S DOUB N N 12 13F C5 S SING N N 13 13F C5 C4 DOUB Y N 14 13F C3 C4 SING Y N 15 13F S O DOUB N N 16 13F S N2 SING N N 17 13F C11 C10 DOUB Y N 18 13F C11 C6 SING Y N 19 13F C10 C9 SING Y N 20 13F N2 C6 SING N N 21 13F C6 C7 DOUB Y N 22 13F C9 C8 DOUB Y N 23 13F C7 C8 SING Y N 24 13F C4 H1 SING N N 25 13F C14 H2 SING N N 26 13F C14 H3 SING N N 27 13F C11 H4 SING N N 28 13F C7 H5 SING N N 29 13F C8 H6 SING N N 30 13F C9 H7 SING N N 31 13F C10 H8 SING N N 32 13F C12 H9 SING N N 33 13F N1 H10 SING N N 34 13F N2 H11 SING N N 35 13F C3 H12 SING N N 36 13F C H13 SING N N 37 13F C H14 SING N N 38 13F C H15 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 13F SMILES ACDLabs 12.01 "O=S(=O)(c1ccc2NC(=O)N(Cc2c1)C)Nc3ccccc3" 13F InChI InChI 1.03 "InChI=1S/C15H15N3O3S/c1-18-10-11-9-13(7-8-14(11)16-15(18)19)22(20,21)17-12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,16,19)" 13F InChIKey InChI 1.03 MUQCGKPYCUDNMX-UHFFFAOYSA-N 13F SMILES_CANONICAL CACTVS 3.370 "CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)Nc3ccccc3" 13F SMILES CACTVS 3.370 "CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)Nc3ccccc3" 13F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1Cc2cc(ccc2NC1=O)S(=O)(=O)Nc3ccccc3" 13F SMILES "OpenEye OEToolkits" 1.7.6 "CN1Cc2cc(ccc2NC1=O)S(=O)(=O)Nc3ccccc3" # 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 13F "SYSTEMATIC NAME" ACDLabs 12.01 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide 13F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-methyl-2-oxidanylidene-N-phenyl-1,4-dihydroquinazoline-6-sulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 13F "Create component" 2012-10-02 RCSB 13F "Initial release" 2012-10-26 RCSB #