data_1NZ # _chem_comp.id 1NZ _chem_comp.name "6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H14 F6 N4 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 568.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NZ _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 4JU1 _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 1NZ C1 C1 C 0 1 Y N N -27.704 48.849 54.805 6.963 0.732 0.144 C1 BI 1 1NZ C2 C2 C 0 1 Y N N -28.267 49.098 53.528 7.315 1.994 0.588 C2 BI 2 1NZ C3 C3 C 0 1 Y N N -28.249 50.410 53.010 6.609 3.103 0.154 C3 BI 3 1NZ C4 C4 C 0 1 Y N N -27.684 51.469 53.747 5.550 2.949 -0.724 C4 BI 4 1NZ C5 C5 C 0 1 Y N N -27.128 51.202 55.023 5.198 1.686 -1.169 C5 BI 5 1NZ C6 C6 C 0 1 Y N N -27.120 49.895 55.584 5.907 0.578 -0.738 C6 BI 6 1NZ C7 C7 C 0 1 N N N -26.505 49.642 56.949 5.527 -0.797 -1.226 C7 BI 7 1NZ N8 N8 N 0 1 N N N -24.170 46.718 56.793 4.508 -2.686 1.731 N8 BI 8 1NZ C9 C9 C 0 1 N N N -25.148 47.541 57.038 5.209 -2.086 0.809 C9 BI 9 1NZ N10 N10 N 0 1 N N N -25.182 48.930 56.886 4.662 -1.444 -0.237 N10 BI 10 1NZ C11 C11 C 0 1 Y N N -23.960 49.549 56.398 3.289 -1.391 -0.387 C11 BI 11 1NZ C12 C12 C 0 1 Y N N -22.812 48.702 56.097 2.486 -2.023 0.579 C12 BI 12 1NZ C13 C13 C 0 1 Y N N -21.572 49.237 55.605 1.099 -1.992 0.463 C13 BI 13 1NZ C14 C14 C 0 1 Y N N -21.445 50.623 55.400 0.521 -1.336 -0.608 C14 BI 14 1NZ C15 C15 C 0 1 Y N N -22.545 51.481 55.684 1.319 -0.712 -1.564 C15 BI 15 1NZ C16 C16 C 0 1 Y N N -23.771 50.949 56.176 2.693 -0.737 -1.457 C16 BI 16 1NZ C17 C17 C 0 1 N N N -22.961 47.217 56.316 3.162 -2.705 1.697 C17 BI 17 1NZ O18 O18 O 0 1 N N N -22.009 46.478 56.072 2.521 -3.271 2.566 O18 BI 18 1NZ F19 F19 F 0 1 N N N -21.471 53.159 52.863 -4.268 -0.235 -2.020 F19 BI 19 1NZ O20 O20 O 0 1 N N N -20.228 51.057 54.922 -0.832 -1.301 -0.730 O20 BI 20 1NZ C21 C21 C 0 1 Y N N -19.683 52.281 55.340 -1.522 -0.444 0.068 C21 BI 21 1NZ C22 C22 C 0 1 Y N N -19.227 52.446 56.696 -0.853 0.295 1.035 C22 BI 22 1NZ C23 C23 C 0 1 Y N N -18.676 53.665 57.131 -1.550 1.169 1.849 C23 BI 23 1NZ C24 C24 C 0 1 Y N N -18.568 54.743 56.224 -2.915 1.312 1.706 C24 BI 24 1NZ C25 C25 C 0 1 Y N N -19.004 54.641 54.855 -3.596 0.574 0.736 C25 BI 25 1NZ C26 C26 C 0 1 Y N N -19.589 53.365 54.375 -2.891 -0.303 -0.088 C26 BI 26 1NZ C27 C27 C 0 1 N N N -20.100 53.111 52.936 -3.618 -1.104 -1.137 C27 BI 27 1NZ F28 F28 F 0 1 N N N -28.771 50.653 51.815 6.953 4.335 0.587 F28 BI 28 1NZ F29 F29 F 0 1 N N N -19.793 51.872 52.445 -4.562 -1.933 -0.520 F29 BI 29 1NZ F30 F30 F 0 1 N N N -19.630 53.962 51.981 -2.701 -1.888 -1.845 F30 BI 30 1NZ F31 F31 F 0 1 N N N -27.729 47.599 55.272 7.652 -0.350 0.568 F31 BI 31 1NZ F32 F32 F 0 1 N N N -26.600 52.215 55.704 4.164 1.535 -2.025 F32 BI 32 1NZ C33 C33 C 0 1 Y N N -18.807 55.870 54.071 -5.058 0.725 0.580 C33 BI 33 1NZ O34 O34 O 0 1 Y N N -19.953 56.479 53.589 -5.823 1.591 1.272 O34 BI 34 1NZ N35 N35 N 0 1 Y N N -17.661 56.475 53.769 -5.799 0.040 -0.255 N35 BI 35 1NZ C36 C36 C 0 1 Y N N -18.065 57.553 53.038 -7.089 0.440 -0.127 C36 BI 36 1NZ C37 C37 C 0 1 Y N N -19.475 57.560 52.923 -7.100 1.442 0.860 C37 BI 37 1NZ C38 C38 C 0 1 Y N N -20.177 58.554 52.221 -8.302 2.042 1.205 C38 BI 38 1NZ C39 C39 C 0 1 Y N N -19.363 59.562 51.629 -9.453 1.626 0.556 C39 BI 39 1NZ C40 C40 C 0 1 Y N N -17.945 59.500 51.781 -9.372 0.634 -0.407 C40 BI 40 1NZ N41 N41 N 0 1 Y N N -17.259 58.520 52.473 -8.222 0.078 -0.723 N41 BI 41 1NZ H1 H1 H 0 1 N N N -28.705 48.292 52.958 8.142 2.115 1.273 H1 BI 42 1NZ H2 H2 H 0 1 N N N -27.675 52.471 53.345 4.998 3.813 -1.062 H2 BI 43 1NZ H3 H3 H 0 1 N N N -26.356 50.610 57.449 4.995 -0.711 -2.174 H3 BI 44 1NZ H4 H4 H 0 1 N N N -27.203 49.029 57.538 6.428 -1.394 -1.368 H4 BI 45 1NZ H5 H5 H 0 1 N N N -26.056 47.090 57.409 6.286 -2.105 0.892 H5 BI 46 1NZ H6 H6 H 0 1 N N N -20.742 48.579 55.394 0.479 -2.476 1.204 H6 BI 47 1NZ H7 H7 H 0 1 N N N -22.449 52.545 55.525 0.857 -0.203 -2.397 H7 BI 48 1NZ H8 H8 H 0 1 N N N -24.585 51.626 56.389 3.304 -0.250 -2.203 H8 BI 49 1NZ H9 H9 H 0 1 N N N -19.309 51.622 57.389 0.215 0.186 1.152 H9 BI 50 1NZ H10 H10 H 0 1 N N N -18.338 53.776 58.151 -1.025 1.740 2.600 H10 BI 51 1NZ H11 H11 H 0 1 N N N -18.144 55.675 56.569 -3.456 1.995 2.344 H11 BI 52 1NZ H12 H12 H 0 1 N N N -21.254 58.554 52.136 -8.339 2.814 1.959 H12 BI 53 1NZ H13 H13 H 0 1 N N N -19.815 60.367 51.069 -10.406 2.069 0.801 H13 BI 54 1NZ H14 H14 H 0 1 N N N -17.361 60.282 51.318 -10.271 0.311 -0.912 H14 BI 55 # 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 1NZ C39 C40 DOUB Y N 1 1NZ C39 C38 SING Y N 2 1NZ C40 N41 SING Y N 3 1NZ F28 C3 SING N N 4 1NZ F30 C27 SING N N 5 1NZ C38 C37 DOUB Y N 6 1NZ F29 C27 SING N N 7 1NZ N41 C36 DOUB Y N 8 1NZ F19 C27 SING N N 9 1NZ C37 C36 SING Y N 10 1NZ C37 O34 SING Y N 11 1NZ C27 C26 SING N N 12 1NZ C3 C2 DOUB Y N 13 1NZ C3 C4 SING Y N 14 1NZ C36 N35 SING Y N 15 1NZ C2 C1 SING Y N 16 1NZ O34 C33 SING Y N 17 1NZ C4 C5 DOUB Y N 18 1NZ N35 C33 DOUB Y N 19 1NZ C33 C25 SING N N 20 1NZ C26 C25 DOUB Y N 21 1NZ C26 C21 SING Y N 22 1NZ C1 F31 SING N N 23 1NZ C1 C6 DOUB Y N 24 1NZ C25 C24 SING Y N 25 1NZ O20 C21 SING N N 26 1NZ O20 C14 SING N N 27 1NZ C5 C6 SING Y N 28 1NZ C5 F32 SING N N 29 1NZ C21 C22 DOUB Y N 30 1NZ C14 C13 DOUB Y N 31 1NZ C14 C15 SING Y N 32 1NZ C6 C7 SING N N 33 1NZ C13 C12 SING Y N 34 1NZ C15 C16 DOUB Y N 35 1NZ O18 C17 DOUB N N 36 1NZ C12 C17 SING N N 37 1NZ C12 C11 DOUB Y N 38 1NZ C16 C11 SING Y N 39 1NZ C24 C23 DOUB Y N 40 1NZ C17 N8 SING N N 41 1NZ C11 N10 SING N N 42 1NZ C22 C23 SING Y N 43 1NZ N8 C9 DOUB N N 44 1NZ N10 C7 SING N N 45 1NZ N10 C9 SING N N 46 1NZ C2 H1 SING N N 47 1NZ C4 H2 SING N N 48 1NZ C7 H3 SING N N 49 1NZ C7 H4 SING N N 50 1NZ C9 H5 SING N N 51 1NZ C13 H6 SING N N 52 1NZ C15 H7 SING N N 53 1NZ C16 H8 SING N N 54 1NZ C22 H9 SING N N 55 1NZ C23 H10 SING N N 56 1NZ C24 H11 SING N N 57 1NZ C38 H12 SING N N 58 1NZ C39 H13 SING N N 59 1NZ C40 H14 SING N N 60 # 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 1NZ SMILES ACDLabs 12.01 "Fc1cc(F)cc(F)c1CN6C=NC(=O)c5cc(Oc4cccc(c2nc3ncccc3o2)c4C(F)(F)F)ccc56" 1NZ InChI InChI 1.03 "InChI=1S/C28H14F6N4O3/c29-14-9-19(30)18(20(31)10-14)12-38-13-36-26(39)17-11-15(6-7-21(17)38)40-22-4-1-3-16(24(22)28(32,33)34)27-37-25-23(41-27)5-2-8-35-25/h1-11,13H,12H2" 1NZ InChIKey InChI 1.03 KGAIWLNRBURDCW-UHFFFAOYSA-N 1NZ SMILES_CANONICAL CACTVS 3.370 "Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(c5oc6cccnc6n5)c4C(F)(F)F)ccc23)c(F)c1" 1NZ SMILES CACTVS 3.370 "Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(c5oc6cccnc6n5)c4C(F)(F)F)ccc23)c(F)c1" 1NZ 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)c5nc6c(o5)cccn6" 1NZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)c5nc6c(o5)cccn6" # 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 1NZ "SYSTEMATIC NAME" ACDLabs 12.01 "6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one" 1NZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-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 1NZ "Create component" 2013-04-08 RCSB 1NZ "Initial release" 2013-07-03 RCSB #