data_1NV
# 
_chem_comp.id                                    1NV 
_chem_comp.name                                  "3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H13 F6 N3 O3" 
_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                    2013-06-28 
_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                        493.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1NV 
_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        4JTY 
_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 
1NV C1  C1  C 0 1 Y N N -28.085 49.159 54.059 5.750  0.317  0.105  C1  BI 1  
1NV C2  C2  C 0 1 Y N N -28.540 49.252 52.696 6.233  1.497  0.643  C2  BI 2  
1NV C3  C3  C 0 1 Y N N -28.681 50.533 52.093 5.628  2.701  0.326  C3  BI 3  
1NV C4  C4  C 0 1 Y N N -28.379 51.726 52.821 4.540  2.726  -0.529 C4  BI 4  
1NV C5  C5  C 0 1 Y N N -27.926 51.635 54.182 4.057  1.546  -1.068 C5  BI 5  
1NV C6  C6  C 0 1 Y N N -27.759 50.341 54.833 4.665  0.342  -0.755 C6  BI 6  
1NV C7  C7  C 0 1 N N N -27.263 50.206 56.270 4.143  -0.942 -1.346 C7  BI 7  
1NV N8  N8  N 0 1 N N N -24.570 47.499 56.288 2.987  -2.966 1.468  N8  BI 8  
1NV C9  C9  C 0 1 N N N -25.655 48.242 56.518 3.730  -2.361 0.583  C9  BI 9  
1NV N10 N10 N 0 1 N N N -25.839 49.616 56.289 3.233  -1.584 -0.394 N10 BI 10 
1NV C11 C11 C 0 1 Y N N -24.667 50.314 55.744 1.870  -1.385 -0.508 C11 BI 11 
1NV C12 C12 C 0 1 Y N N -23.419 49.556 55.470 1.023  -2.015 0.423  C12 BI 12 
1NV C13 C13 C 0 1 Y N N -22.237 50.178 54.939 -0.356 -1.839 0.343  C13 BI 13 
1NV C14 C14 C 0 1 Y N N -22.250 51.578 54.672 -0.882 -1.042 -0.658 C14 BI 14 
1NV C15 C15 C 0 1 Y N N -23.446 52.359 54.924 -0.041 -0.420 -1.577 C15 BI 15 
1NV C16 C16 C 0 1 Y N N -24.606 51.721 55.446 1.325  -0.589 -1.506 C16 BI 16 
1NV C17 C17 C 0 1 N N N -23.407 48.085 55.753 1.645  -2.851 1.465  C17 BI 17 
1NV O18 O18 O 0 1 N N N -22.362 47.408 55.528 0.965  -3.423 2.299  O18 BI 18 
1NV F19 F19 F 0 1 N N N -22.015 53.751 52.015 -5.557 0.655  -1.852 F19 BI 19 
1NV O20 O20 O 0 1 N N N -21.053 52.111 54.176 -2.227 -0.863 -0.743 O20 BI 20 
1NV C21 C21 C 0 1 Y N N -20.600 53.360 54.697 -2.817 -0.021 0.145  C21 BI 21 
1NV C22 C22 C 0 1 Y N N -20.349 53.569 56.141 -2.065 0.554  1.161  C22 BI 22 
1NV C23 C23 C 0 1 Y N N -19.907 54.812 56.635 -2.660 1.412  2.067  C23 BI 23 
1NV C24 C24 C 0 1 Y N N -19.695 55.880 55.729 -4.005 1.703  1.969  C24 BI 24 
1NV C25 C25 C 0 1 Y N N -19.921 55.738 54.280 -4.769 1.130  0.950  C25 BI 25 
1NV C26 C26 C 0 1 Y N N -20.397 54.425 53.720 -4.167 0.269  0.033  C26 BI 26 
1NV C27 C27 C 0 1 N N N -20.688 54.083 52.248 -4.984 -0.354 -1.069 C27 BI 27 
1NV F28 F28 F 0 1 N N N -29.093 50.626 50.840 6.099  3.853  0.853  F28 BI 28 
1NV F29 F29 F 0 1 N N N -19.988 52.982 51.798 -5.997 -1.141 -0.511 F29 BI 29 
1NV F30 F30 F 0 1 N N N -20.457 55.118 51.384 -4.159 -1.152 -1.868 F30 BI 30 
1NV F31 F31 F 0 1 N N N -27.956 47.910 54.621 6.340  -0.858 0.414  F31 BI 31 
1NV F32 F32 F 0 1 N N N -27.652 52.787 54.833 2.994  1.569  -1.902 F32 BI 32 
1NV C33 C33 C 0 1 N N N -19.624 56.994 53.536 -6.211 1.439  0.841  C33 BI 33 
1NV O34 O34 O 0 1 N N N -20.484 57.864 53.253 -6.888 0.890  -0.005 O34 BI 34 
1NV N35 N35 N 0 1 N N N -18.275 56.971 53.248 -6.774 2.332  1.680  N35 BI 35 
1NV H1  H1  H 0 1 N N N -28.772 48.358 52.137 7.082  1.479  1.310  H1  BI 36 
1NV H2  H2  H 0 1 N N N -28.491 52.692 52.350 4.067  3.665  -0.775 H2  BI 37 
1NV H3  H3  H 0 1 N N N -27.252 51.198 56.745 3.607  -0.725 -2.271 H3  BI 38 
1NV H4  H4  H 0 1 N N N -27.939 49.541 56.827 4.977  -1.611 -1.558 H4  BI 39 
1NV H5  H5  H 0 1 N N N -26.503 47.718 56.935 4.800  -2.492 0.638  H5  BI 40 
1NV H6  H6  H 0 1 N N N -21.351 49.592 54.745 -1.009 -2.321 1.055  H6  BI 41 
1NV H7  H7  H 0 1 N N N -23.456 53.419 54.717 -0.464 0.200  -2.353 H7  BI 42 
1NV H8  H8  H 0 1 N N N -25.484 52.322 55.628 1.969  -0.102 -2.223 H8  BI 43 
1NV H9  H9  H 0 1 N N N -20.508 52.752 56.829 -1.012 0.329  1.243  H9  BI 44 
1NV H10 H10 H 0 1 N N N -19.732 54.949 57.692 -2.069 1.855  2.856  H10 BI 45 
1NV H11 H11 H 0 1 N N N -19.356 56.831 56.113 -4.466 2.373  2.679  H11 BI 46 
1NV H12 H12 H 0 1 N N N -17.859 57.727 52.743 -6.233 2.770  2.355  H12 BI 47 
1NV H13 H13 H 0 1 N N N -17.714 56.198 53.544 -7.720 2.535  1.608  H13 BI 48 
# 
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 
1NV F28 C3  SING N N 1  
1NV F30 C27 SING N N 2  
1NV F29 C27 SING N N 3  
1NV F19 C27 SING N N 4  
1NV C3  C2  DOUB Y N 5  
1NV C3  C4  SING Y N 6  
1NV C27 C26 SING N N 7  
1NV C2  C1  SING Y N 8  
1NV C4  C5  DOUB Y N 9  
1NV N35 C33 SING N N 10 
1NV O34 C33 DOUB N N 11 
1NV C33 C25 SING N N 12 
1NV C26 C25 DOUB Y N 13 
1NV C26 C21 SING Y N 14 
1NV C1  F31 SING N N 15 
1NV C1  C6  DOUB Y N 16 
1NV O20 C14 SING N N 17 
1NV O20 C21 SING N N 18 
1NV C5  C6  SING Y N 19 
1NV C5  F32 SING N N 20 
1NV C25 C24 SING Y N 21 
1NV C14 C15 DOUB Y N 22 
1NV C14 C13 SING Y N 23 
1NV C21 C22 DOUB Y N 24 
1NV C6  C7  SING N N 25 
1NV C15 C16 SING Y N 26 
1NV C13 C12 DOUB Y N 27 
1NV C16 C11 DOUB Y N 28 
1NV C12 C11 SING Y N 29 
1NV C12 C17 SING N N 30 
1NV O18 C17 DOUB N N 31 
1NV C24 C23 DOUB Y N 32 
1NV C11 N10 SING N N 33 
1NV C17 N8  SING N N 34 
1NV C22 C23 SING Y N 35 
1NV C7  N10 SING N N 36 
1NV N8  C9  DOUB N N 37 
1NV N10 C9  SING N N 38 
1NV C2  H1  SING N N 39 
1NV C4  H2  SING N N 40 
1NV C7  H3  SING N N 41 
1NV C7  H4  SING N N 42 
1NV C9  H5  SING N N 43 
1NV C13 H6  SING N N 44 
1NV C15 H7  SING N N 45 
1NV C16 H8  SING N N 46 
1NV C22 H9  SING N N 47 
1NV C23 H10 SING N N 48 
1NV C24 H11 SING N N 49 
1NV N35 H12 SING N N 50 
1NV N35 H13 SING N N 51 
# 
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 
1NV SMILES           ACDLabs              12.01 "FC(F)(F)c4c(C(=O)N)cccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3"                                                                                             
1NV InChI            InChI                1.03  "InChI=1S/C23H13F6N3O3/c24-11-6-16(25)15(17(26)7-11)9-32-10-31-22(34)14-8-12(4-5-18(14)32)35-19-3-1-2-13(21(30)33)20(19)23(27,28)29/h1-8,10H,9H2,(H2,30,33)" 
1NV InChIKey         InChI                1.03  UJEKCTGHTGBATO-UHFFFAOYSA-N                                                                                                                                  
1NV SMILES_CANONICAL CACTVS               3.370 "NC(=O)c1cccc(Oc2ccc3N(Cc4c(F)cc(F)cc4F)C=NC(=O)c3c2)c1C(F)(F)F"                                                                                             
1NV SMILES           CACTVS               3.370 "NC(=O)c1cccc(Oc2ccc3N(Cc4c(F)cc(F)cc4F)C=NC(=O)c3c2)c1C(F)(F)F"                                                                                             
1NV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)C(=O)N"                                                                                         
1NV SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)C(=O)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 
1NV "SYSTEMATIC NAME" ACDLabs              12.01 "3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide"           
1NV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[4-oxidanylidene-1-[[2,4,6-tris(fluoranyl)phenyl]methyl]quinazolin-6-yl]oxy-2-(trifluoromethyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1NV "Create component" 2013-04-08 RCSB 
1NV "Initial release"  2013-07-03 RCSB 
# 
