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 
# 
