data_27F
# 
_chem_comp.id                                    27F 
_chem_comp.name                                  "4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H9 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-20 
_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                        247.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     27F 
_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        4BU8 
_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 
27F CAB CAB C 0 1 N N N 8.596  41.920 15.069 2.027  -1.609 0.002  CAB 27F 1  
27F OAA OAA O 0 1 N N N 7.954  41.147 14.324 2.529  -2.718 -0.001 OAA 27F 2  
27F CAK CAK C 0 1 Y N N 9.524  42.853 14.569 2.858  -0.396 0.000  CAK 27F 3  
27F CAJ CAJ C 0 1 Y N N 9.808  43.016 13.200 4.250  -0.459 -0.005 CAJ 27F 4  
27F CAI CAI C 0 1 Y N N 10.768 43.953 12.772 4.983  0.708  -0.007 CAI 27F 5  
27F CAH CAH C 0 1 Y N N 11.493 44.705 13.708 4.347  1.943  -0.003 CAH 27F 6  
27F CAG CAG C 0 1 Y N N 11.231 44.558 15.078 2.973  2.028  0.003  CAG 27F 7  
27F CAF CAF C 0 1 Y N N 10.252 43.631 15.489 2.207  0.859  0.004  CAF 27F 8  
27F CAD CAD C 0 1 N N N 9.080  42.652 17.276 0.138  -0.191 0.003  CAD 27F 9  
27F CAL CAL C 0 1 Y N N 8.833  42.591 18.656 -1.334 -0.063 0.002  CAL 27F 10 
27F CAQ CAQ C 0 1 Y N N 9.570  43.364 19.540 -2.135 -1.207 0.003  CAQ 27F 11 
27F CAP CAP C 0 1 Y N N 9.338  43.303 20.914 -3.506 -1.088 0.001  CAP 27F 12 
27F CAO CAO C 0 1 Y N N 8.372  42.451 21.398 -4.097 0.178  -0.002 CAO 27F 13 
27F CAR CAR C 0 1 N N N 8.213  42.381 22.671 -5.524 0.302  -0.004 CAR 27F 14 
27F NAS NAS N 0 1 N N N 8.098  42.328 23.810 -6.655 0.401  -0.005 NAS 27F 15 
27F CAN CAN C 0 1 Y N N 7.645  41.647 20.537 -3.296 1.323  -0.003 CAN 27F 16 
27F N   N   N 0 1 N N N 8.366  41.864 16.430 0.684  -1.446 0.001  N   27F 17 
27F CAM CAM C 0 1 Y N N 7.855  41.719 19.172 -1.925 1.203  0.005  CAM 27F 18 
27F N1  N1  N 0 1 N N N 9.998  43.525 16.788 0.859  0.900  0.008  N1  27F 19 
27F H   H   H 0 1 N N N 7.672  41.242 16.793 0.104  -2.224 -0.003 H   27F 20 
27F HAJ HAJ H 0 1 N N N 9.284  42.416 12.470 4.751  -1.416 -0.008 HAJ 27F 21 
27F HAI HAI H 0 1 N N N 10.947 44.094 11.716 6.062  0.662  -0.011 HAI 27F 22 
27F HAH HAH H 0 1 N N N 12.252 45.397 13.374 4.937  2.847  -0.004 HAH 27F 23 
27F HAG HAG H 0 1 N N N 11.771 45.145 15.806 2.490  2.994  0.006  HAG 27F 24 
27F HAM HAM H 0 1 N N N 7.269  41.107 18.502 -1.305 2.088  0.009  HAM 27F 25 
27F HAQ HAQ H 0 1 N N N 10.336 44.024 19.159 -1.678 -2.186 0.005  HAQ 27F 26 
27F HAN HAN H 0 1 N N N 6.911  40.961 20.933 -3.753 2.302  -0.005 HAN 27F 27 
27F HAP HAP H 0 1 N N N 9.911  43.919 21.592 -4.125 -1.973 0.001  HAP 27F 28 
# 
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 
27F CAB OAA DOUB N N 1  
27F CAB CAK SING N N 2  
27F CAB N   SING N N 3  
27F CAK CAJ SING Y N 4  
27F CAK CAF DOUB Y N 5  
27F CAJ CAI DOUB Y N 6  
27F CAI CAH SING Y N 7  
27F CAH CAG DOUB Y N 8  
27F CAG CAF SING Y N 9  
27F CAF N1  SING N N 10 
27F CAD CAL SING N N 11 
27F CAD N   SING N N 12 
27F CAD N1  DOUB N N 13 
27F CAL CAM DOUB Y N 14 
27F CAL CAQ SING Y N 15 
27F CAM CAN SING Y N 16 
27F CAN CAO DOUB Y N 17 
27F CAO CAR SING N N 18 
27F CAO CAP SING Y N 19 
27F CAR NAS TRIP N N 20 
27F CAP CAQ DOUB Y N 21 
27F N   H   SING N N 22 
27F CAJ HAJ SING N N 23 
27F CAI HAI SING N N 24 
27F CAH HAH SING N N 25 
27F CAG HAG SING N N 26 
27F CAM HAM SING N N 27 
27F CAQ HAQ SING N N 28 
27F CAN HAN SING N N 29 
27F CAP HAP SING N N 30 
# 
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 
27F SMILES           ACDLabs              12.01 "N#Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3"                                                             
27F InChI            InChI                1.03  "InChI=1S/C15H9N3O/c16-9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,(H,17,18,19)" 
27F InChIKey         InChI                1.03  KINPFEIFSJMYNL-UHFFFAOYSA-N                                                                      
27F SMILES_CANONICAL CACTVS               3.385 "O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N"                                                               
27F SMILES           CACTVS               3.385 "O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N"                                                               
27F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N"                                                           
27F SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N"                                                           
# 
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 
27F "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzonitrile"          
27F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
27F "Create component"  2013-06-20 EBI  
27F "Initial release"   2013-10-30 RCSB 
27F "Modify descriptor" 2014-09-05 RCSB 
# 
