data_1NU
# 
_chem_comp.id                                    1NU 
_chem_comp.name                                  "1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H12 F6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-08 
_chem_comp.pdbx_modified_date                    2013-07-05 
_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                        450.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1NU 
_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        4JTW 
_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 
1NU C1  C1  C 0 1 Y N N -27.942 49.212 54.494 5.152  -0.038 0.026  C1  BI 1  
1NU C2  C2  C 0 1 Y N N -28.438 49.335 53.184 5.760  -1.079 -0.654 C2  BI 2  
1NU C3  C3  C 0 1 Y N N -28.533 50.605 52.613 5.241  -2.360 -0.566 C3  BI 3  
1NU C4  C4  C 0 1 Y N N -28.149 51.760 53.335 4.114  -2.599 0.202  C4  BI 4  
1NU C5  C5  C 0 1 Y N N -27.654 51.611 54.659 3.507  -1.558 0.882  C5  BI 5  
1NU C6  C6  C 0 1 Y N N -27.538 50.339 55.267 4.028  -0.278 0.799  C6  BI 6  
1NU C7  C7  C 0 1 N N N -26.993 50.204 56.676 3.371  0.854  1.544  C7  BI 7  
1NU N8  N8  N 0 1 N N N -24.559 47.373 56.743 2.162  3.176  -1.006 N8  BI 8  
1NU C9  C9  C 0 1 N N N -25.552 48.179 56.964 2.917  2.506  -0.180 C9  BI 9  
1NU N10 N10 N 0 1 N N N -25.636 49.550 56.736 2.448  1.558  0.649  N10 BI 10 
1NU C11 C11 C 0 1 Y N N -24.448 50.171 56.185 1.103  1.241  0.664  C11 BI 11 
1NU C12 C12 C 0 1 Y N N -23.293 49.343 55.911 0.244  1.935  -0.208 C12 BI 12 
1NU C13 C13 C 0 1 Y N N -22.087 49.870 55.368 -1.118 1.645  -0.224 C13 BI 13 
1NU C14 C14 C 0 1 Y N N -21.991 51.231 55.078 -1.615 0.671  0.624  C14 BI 14 
1NU C15 C15 C 0 1 Y N N -23.100 52.078 55.330 -0.762 -0.014 1.485  C15 BI 15 
1NU C16 C16 C 0 1 Y N N -24.300 51.552 55.873 0.588  0.268  1.508  C16 BI 16 
1NU C17 C17 C 0 1 N N N -23.387 47.883 56.216 0.835  2.960  -1.087 C17 BI 17 
1NU O18 O18 O 0 1 N N N -22.406 47.168 55.984 0.143  3.595  -1.864 O18 BI 18 
1NU F19 F19 F 0 1 N N N -20.082 52.811 52.066 -6.938 -0.909 0.496  F19 BI 19 
1NU O20 O20 O 0 1 N N N -20.787 51.662 54.555 -2.942 0.381  0.615  O20 BI 20 
1NU C21 C21 C 0 1 Y N N -20.181 52.809 55.064 -3.428 -0.350 -0.423 C21 BI 21 
1NU C22 C22 C 0 1 Y N N -19.686 52.883 56.404 -2.599 -0.690 -1.482 C22 BI 22 
1NU C23 C23 C 0 1 Y N N -19.076 54.070 56.878 -3.096 -1.433 -2.535 C23 BI 23 
1NU C24 C24 C 0 1 Y N N -18.951 55.196 56.022 -4.418 -1.838 -2.535 C24 BI 24 
1NU C25 C25 C 0 1 Y N N -19.439 55.139 54.685 -5.247 -1.500 -1.480 C25 BI 25 
1NU C26 C26 C 0 1 Y N N -20.064 53.943 54.181 -4.754 -0.762 -0.422 C26 BI 26 
1NU C27 C27 C 0 1 N N N -20.589 53.866 52.751 -5.657 -0.395 0.727  C27 BI 27 
1NU F28 F28 F 0 1 N N N -28.999 50.717 51.372 5.834  -3.376 -1.230 F28 BI 28 
1NU F29 F29 F 0 1 N N N -20.275 54.951 51.977 -5.727 0.998  0.838  F29 BI 29 
1NU F30 F30 F 0 1 N N N -21.946 53.729 52.683 -5.146 -0.932 1.913  F30 BI 30 
1NU F31 F31 F 0 1 N N N -27.864 47.989 55.000 5.658  1.212  -0.060 F31 BI 31 
1NU F32 F32 F 0 1 N N N -27.293 52.708 55.342 2.407  -1.791 1.632  F32 BI 32 
1NU H1  H1  H 0 1 N N N -28.741 48.460 52.628 6.639  -0.893 -1.253 H1  BI 33 
1NU H2  H2  H 0 1 N N N -28.231 52.739 52.887 3.709  -3.598 0.270  H2  BI 34 
1NU H3  H3  H 0 1 N N N -26.915 51.209 57.117 2.818  0.456  2.395  H3  BI 35 
1NU H4  H4  H 0 1 N N N -27.698 49.599 57.265 4.133  1.548  1.898  H4  BI 36 
1NU H5  H5  H 0 1 N N N -26.437 47.723 57.383 3.974  2.724  -0.162 H5  BI 37 
1NU H6  H6  H 0 1 N N N -21.248 49.217 55.181 -1.780 2.175  -0.892 H6  BI 38 
1NU H7  H7  H 0 1 N N N -23.030 53.132 55.107 -1.161 -0.772 2.142  H7  BI 39 
1NU H8  H8  H 0 1 N N N -25.128 52.221 56.056 1.242  -0.269 2.180  H8  BI 40 
1NU H9  H9  H 0 1 N N N -19.778 52.029 57.058 -1.567 -0.375 -1.483 H9  BI 41 
1NU H10 H10 H 0 1 N N N -18.706 54.119 57.891 -2.451 -1.698 -3.360 H10 BI 42 
1NU H11 H11 H 0 1 N N N -18.484 56.099 56.386 -4.805 -2.418 -3.360 H11 BI 43 
1NU H12 H12 H 0 1 N N N -19.339 56.001 54.043 -6.279 -1.817 -1.482 H12 BI 44 
# 
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 
1NU F28 C3  SING N N 1  
1NU F29 C27 SING N N 2  
1NU F19 C27 SING N N 3  
1NU C3  C2  DOUB Y N 4  
1NU C3  C4  SING Y N 5  
1NU F30 C27 SING N N 6  
1NU C27 C26 SING N N 7  
1NU C2  C1  SING Y N 8  
1NU C4  C5  DOUB Y N 9  
1NU C26 C25 DOUB Y N 10 
1NU C26 C21 SING Y N 11 
1NU C1  F31 SING N N 12 
1NU C1  C6  DOUB Y N 13 
1NU O20 C21 SING N N 14 
1NU O20 C14 SING N N 15 
1NU C5  C6  SING Y N 16 
1NU C5  F32 SING N N 17 
1NU C25 C24 SING Y N 18 
1NU C21 C22 DOUB Y N 19 
1NU C14 C15 DOUB Y N 20 
1NU C14 C13 SING Y N 21 
1NU C6  C7  SING N N 22 
1NU C15 C16 SING Y N 23 
1NU C13 C12 DOUB Y N 24 
1NU C16 C11 DOUB Y N 25 
1NU C12 C11 SING Y N 26 
1NU C12 C17 SING N N 27 
1NU O18 C17 DOUB N N 28 
1NU C24 C23 DOUB Y N 29 
1NU C11 N10 SING N N 30 
1NU C17 N8  SING N N 31 
1NU C22 C23 SING Y N 32 
1NU C7  N10 SING N N 33 
1NU N10 C9  SING N N 34 
1NU N8  C9  DOUB N N 35 
1NU C2  H1  SING N N 36 
1NU C4  H2  SING N N 37 
1NU C7  H3  SING N N 38 
1NU C7  H4  SING N N 39 
1NU C9  H5  SING N N 40 
1NU C13 H6  SING N N 41 
1NU C15 H7  SING N N 42 
1NU C16 H8  SING N N 43 
1NU C22 H9  SING N N 44 
1NU C23 H10 SING N N 45 
1NU C24 H11 SING N N 46 
1NU C25 H12 SING N N 47 
# 
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 
1NU SMILES           ACDLabs              12.01 "FC(F)(F)c4ccccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3"                                                                                  
1NU InChI            InChI                1.03  "InChI=1S/C22H12F6N2O2/c23-12-7-17(24)15(18(25)8-12)10-30-11-29-21(31)14-9-13(5-6-19(14)30)32-20-4-2-1-3-16(20)22(26,27)28/h1-9,11H,10H2" 
1NU InChIKey         InChI                1.03  SELQSCGULJIZPA-UHFFFAOYSA-N                                                                                                               
1NU SMILES_CANONICAL CACTVS               3.370 "Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1"                                                                                
1NU SMILES           CACTVS               3.370 "Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1"                                                                                
1NU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(F)(F)F)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F"                                                                              
1NU SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(F)(F)F)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)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 
1NU "SYSTEMATIC NAME" ACDLabs              12.01 "1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one"           
1NU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[2-(trifluoromethyl)phenoxy]-1-[[2,4,6-tris(fluoranyl)phenyl]methyl]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 
1NU "Create component" 2013-04-08 RCSB 
1NU "Initial release"  2013-07-10 RCSB 
# 
