data_2ZI
# 
_chem_comp.id                                    2ZI 
_chem_comp.name                                  "8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 F3 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-19 
_chem_comp.pdbx_modified_date                    2016-04-08 
_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                        304.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2ZI 
_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        4UFU 
_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 
2ZI N1   N1   N 0 1 N N N -53.120 -42.146 16.160 1.377  1.682  0.000  N1   2ZI 1  
2ZI C2   C2   C 0 1 N N N -53.822 -42.959 17.063 0.858  0.416  -0.000 C2   2ZI 2  
2ZI N3   N3   N 0 1 N N N -54.694 -43.857 16.569 1.602  -0.660 -0.000 N3   2ZI 3  
2ZI C4   C4   C 0 1 Y N N -54.933 -43.988 15.245 2.948  -0.590 -0.000 C4   2ZI 4  
2ZI C5   C5   C 0 1 Y N N -54.241 -43.156 14.315 3.573  0.678  -0.000 C5   2ZI 5  
2ZI C6   C6   C 0 1 N N N -53.324 -42.219 14.800 2.717  1.874  -0.000 C6   2ZI 6  
2ZI O6   O6   O 0 1 N N N -52.681 -41.431 14.098 3.195  2.993  -0.000 O6   2ZI 7  
2ZI FAB  FAB  F 0 1 N N N -52.929 -41.575 23.323 -5.327 -0.254 1.319  FAB  2ZI 8  
2ZI FAC  FAC  F 0 1 N N N -51.520 -43.236 22.905 -5.203 -1.389 -0.660 FAC  2ZI 9  
2ZI FAD  FAD  F 0 1 N N N -53.562 -43.736 23.347 -5.449 0.883  -0.659 FAD  2ZI 10 
2ZI CAE  CAE  C 0 1 Y N N -52.436 -42.239 18.976 -1.178 -1.018 -0.001 CAE  2ZI 11 
2ZI CAF  CAF  C 0 1 Y N N -54.413 -43.529 19.365 -1.438 1.382  0.001  CAF  2ZI 12 
2ZI CAG  CAG  C 0 1 Y N N -52.184 -42.217 20.348 -2.551 -1.160 -0.000 CAG  2ZI 13 
2ZI CAH  CAH  C 0 1 Y N N -54.164 -43.515 20.732 -2.809 1.226  0.001  CAH  2ZI 14 
2ZI CAI  CAI  C 0 1 N N N -56.590 -45.784 15.721 3.093  -3.104 -0.000 CAI  2ZI 15 
2ZI CAJ  CAJ  C 0 1 Y N N -55.887 -44.940 14.802 3.739  -1.742 0.000  CAJ  2ZI 16 
2ZI CAK  CAK  C 0 1 Y N N -54.477 -43.314 12.957 4.963  0.771  -0.000 CAK  2ZI 17 
2ZI CAP  CAP  C 0 1 Y N N -53.571 -42.887 18.452 -0.611 0.257  -0.000 CAP  2ZI 18 
2ZI CAQ  CAQ  C 0 1 Y N N -53.047 -42.838 21.266 -3.365 -0.041 0.000  CAQ  2ZI 19 
2ZI CAU  CAU  C 0 1 N N N -52.767 -42.833 22.698 -4.863 -0.203 -0.000 CAU  2ZI 20 
2ZI CAC  CAC  C 0 1 Y N N -56.122 -45.082 13.423 5.111  -1.628 0.001  CAC  2ZI 21 
2ZI CAD  CAD  C 0 1 Y N N -55.408 -44.281 12.521 5.721  -0.380 0.000  CAD  2ZI 22 
2ZI H1   H1   H 0 1 N N N -52.451 -41.493 16.515 0.781  2.447  -0.004 H1   2ZI 23 
2ZI HAK  HAK  H 0 1 N N N -53.952 -42.702 12.239 5.443  1.738  -0.001 HAK  2ZI 24 
2ZI HAE  HAE  H 0 1 N N N -51.747 -41.750 18.303 -0.544 -1.893 0.003  HAE  2ZI 25 
2ZI HAG  HAG  H 0 1 N N N -51.303 -41.710 20.713 -2.991 -2.146 -0.000 HAG  2ZI 26 
2ZI HAF  HAF  H 0 1 N N N -55.283 -44.052 18.997 -1.006 2.372  0.001  HAF  2ZI 27 
2ZI HAH  HAH  H 0 1 N N N -54.838 -44.032 21.399 -3.450 2.096  0.002  HAH  2ZI 28 
2ZI HAI1 HAI1 H 0 0 N N N -57.527 -45.295 16.026 2.938  -3.432 -1.028 HAI1 2ZI 29 
2ZI HAI2 HAI2 H 0 0 N N N -56.819 -46.744 15.235 3.741  -3.814 0.514  HAI2 2ZI 30 
2ZI HAI3 HAI3 H 0 0 N N N -55.964 -45.962 16.608 2.133  -3.051 0.513  HAI3 2ZI 31 
2ZI HAC  HAC  H 0 1 N N N -56.844 -45.800 13.063 5.720  -2.519 0.001  HAC  2ZI 32 
2ZI HAD  HAD  H 0 1 N N N -55.575 -44.408 11.462 6.799  -0.311 0.000  HAD  2ZI 33 
# 
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 
2ZI N1  C2   SING N N 1  
2ZI N1  C6   SING N N 2  
2ZI C2  N3   DOUB N N 3  
2ZI C2  CAP  SING N N 4  
2ZI N3  C4   SING N N 5  
2ZI C4  C5   SING Y N 6  
2ZI C4  CAJ  DOUB Y N 7  
2ZI C5  C6   SING N N 8  
2ZI C5  CAK  DOUB Y N 9  
2ZI C6  O6   DOUB N N 10 
2ZI FAB CAU  SING N N 11 
2ZI FAC CAU  SING N N 12 
2ZI FAD CAU  SING N N 13 
2ZI CAE CAG  DOUB Y N 14 
2ZI CAE CAP  SING Y N 15 
2ZI CAF CAH  SING Y N 16 
2ZI CAF CAP  DOUB Y N 17 
2ZI CAG CAQ  SING Y N 18 
2ZI CAH CAQ  DOUB Y N 19 
2ZI CAI CAJ  SING N N 20 
2ZI CAJ CAC  SING Y N 21 
2ZI CAK CAD  SING Y N 22 
2ZI CAQ CAU  SING N N 23 
2ZI CAC CAD  DOUB Y N 24 
2ZI N1  H1   SING N N 25 
2ZI CAK HAK  SING N N 26 
2ZI CAE HAE  SING N N 27 
2ZI CAG HAG  SING N N 28 
2ZI CAF HAF  SING N N 29 
2ZI CAH HAH  SING N N 30 
2ZI CAI HAI1 SING N N 31 
2ZI CAI HAI2 SING N N 32 
2ZI CAI HAI3 SING N N 33 
2ZI CAC HAC  SING N N 34 
2ZI CAD HAD  SING N N 35 
# 
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 
2ZI InChI            InChI                1.03  "InChI=1S/C16H11F3N2O/c1-9-3-2-4-12-13(9)20-14(21-15(12)22)10-5-7-11(8-6-10)16(17,18)19/h2-8H,1H3,(H,20,21,22)" 
2ZI InChIKey         InChI                1.03  GDPZGQDEZJRADO-UHFFFAOYSA-N                                                                                     
2ZI SMILES_CANONICAL CACTVS               3.385 "Cc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F"                                                                      
2ZI SMILES           CACTVS               3.385 "Cc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F"                                                                      
2ZI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1N=C(NC2=O)c3ccc(cc3)C(F)(F)F"                                                                        
2ZI SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1N=C(NC2=O)c3ccc(cc3)C(F)(F)F"                                                                        
# 
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 
2ZI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-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 
2ZI "Create component" 2015-03-19 EBI  
2ZI "Initial release"  2016-04-13 RCSB 
# 
