data_ZI6 # _chem_comp.id ZI6 _chem_comp.name "3-[[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methoxy]-2,6-bis(fluoranyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H10 Br F5 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-06 _chem_comp.pdbx_modified_date 2017-07-28 _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 477.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZI6 _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 5XDU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 ZI6 F4 F1 F 0 1 N N N 46.007 17.893 270.095 7.111 -2.041 1.360 F4 ZI6 1 ZI6 C18 C1 C 0 1 N N N 45.927 17.592 268.797 6.661 -2.131 0.038 C18 ZI6 2 ZI6 F5 F2 F 0 1 N N N 47.143 17.426 268.277 7.588 -1.520 -0.812 F5 ZI6 3 ZI6 F3 F3 F 0 1 N N N 45.350 16.417 268.621 6.519 -3.477 -0.316 F3 ZI6 4 ZI6 C15 C2 C 0 1 Y N N 45.183 18.730 268.117 5.330 -1.436 -0.087 C15 ZI6 5 ZI6 C14 C3 C 0 1 Y N N 43.785 18.909 268.171 5.282 -0.090 -0.405 C14 ZI6 6 ZI6 C13 C4 C 0 1 Y N N 43.180 20.003 267.518 4.066 0.551 -0.522 C13 ZI6 7 ZI6 C16 C5 C 0 1 Y N N 45.935 19.668 267.412 4.160 -2.147 0.110 C16 ZI6 8 ZI6 C17 C6 C 0 1 Y N N 45.354 20.746 266.764 2.938 -1.517 -0.010 C17 ZI6 9 ZI6 C12 C7 C 0 1 Y N N 43.968 20.925 266.813 2.884 -0.159 -0.318 C12 ZI6 10 ZI6 C10 C8 C 0 1 Y N N 43.419 22.106 266.079 1.573 0.524 -0.448 C10 ZI6 11 ZI6 N2 N1 N 0 1 Y N N 44.039 23.303 265.899 0.431 -0.014 -0.945 N2 ZI6 12 ZI6 C11 C9 C 0 1 Y N N 42.174 22.310 265.314 1.292 1.801 -0.086 C11 ZI6 13 ZI6 BR1 BR1 BR 0 0 N N N 40.624 21.123 264.958 2.495 3.045 0.676 BR1 ZI6 14 ZI6 O3 O1 O 0 1 Y N N 42.092 23.518 264.766 -0.006 2.014 -0.373 O3 ZI6 15 ZI6 C9 C10 C 0 1 Y N N 43.260 24.114 265.132 -0.507 0.886 -0.897 C9 ZI6 16 ZI6 C8 C11 C 0 1 N N N 43.477 25.522 264.713 -1.928 0.693 -1.358 C8 ZI6 17 ZI6 O2 O2 O 0 1 N N N 42.280 26.146 265.223 -2.720 0.211 -0.271 O2 ZI6 18 ZI6 C4 C12 C 0 1 Y N N 42.102 27.497 265.333 -4.038 -0.017 -0.521 C4 ZI6 19 ZI6 C3 C13 C 0 1 Y N N 40.735 27.925 265.752 -4.863 -0.486 0.490 C3 ZI6 20 ZI6 F2 F4 F 0 1 N N N 39.743 27.055 266.006 -4.361 -0.716 1.723 F2 ZI6 21 ZI6 C5 C14 C 0 1 Y N N 43.110 28.458 265.091 -4.555 0.224 -1.785 C5 ZI6 22 ZI6 C6 C15 C 0 1 Y N N 42.834 29.822 265.250 -5.894 -0.004 -2.047 C6 ZI6 23 ZI6 C7 C16 C 0 1 Y N N 41.569 30.283 265.660 -6.727 -0.476 -1.050 C7 ZI6 24 ZI6 F1 F5 F 0 1 N N N 41.292 31.588 265.814 -8.034 -0.698 -1.310 F1 ZI6 25 ZI6 C2 C17 C 0 1 Y N N 40.463 29.338 265.927 -6.217 -0.719 0.229 C2 ZI6 26 ZI6 C1 C18 C 0 1 N N N 39.079 29.768 266.313 -7.103 -1.217 1.299 C1 ZI6 27 ZI6 O1 O3 O 0 1 N N N 38.832 30.356 267.362 -7.692 -0.431 2.016 O1 ZI6 28 ZI6 N1 N2 N 0 1 N N N 38.122 29.464 265.425 -7.260 -2.543 1.481 N1 ZI6 29 ZI6 H1 H1 H 0 1 N N N 43.174 18.204 268.716 6.199 0.459 -0.562 H1 ZI6 30 ZI6 H2 H2 H 0 1 N N N 42.108 20.131 267.561 4.030 1.602 -0.770 H2 ZI6 31 ZI6 H3 H3 H 0 1 N N N 47.008 19.550 267.369 4.203 -3.197 0.358 H3 ZI6 32 ZI6 H4 H4 H 0 1 N N N 45.971 21.447 266.222 2.025 -2.072 0.149 H4 ZI6 33 ZI6 H5 H5 H 0 1 N N N 44.382 25.946 265.173 -2.330 1.645 -1.706 H5 ZI6 34 ZI6 H6 H6 H 0 1 N N N 43.545 25.612 263.619 -1.951 -0.030 -2.173 H6 ZI6 35 ZI6 H7 H7 H 0 1 N N N 44.095 28.140 264.783 -3.910 0.593 -2.568 H7 ZI6 36 ZI6 H8 H8 H 0 1 N N N 43.615 30.541 265.052 -6.289 0.186 -3.033 H8 ZI6 37 ZI6 H9 H9 H 0 1 N N N 37.172 29.717 265.608 -6.790 -3.170 0.909 H9 ZI6 38 ZI6 H10 H10 H 0 1 N N N 38.358 28.984 264.580 -7.842 -2.871 2.184 H10 ZI6 39 # 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 ZI6 C8 C9 SING N N 1 ZI6 C8 O2 SING N N 2 ZI6 O3 C9 SING Y N 3 ZI6 O3 C11 SING Y N 4 ZI6 BR1 C11 SING N N 5 ZI6 C5 C6 DOUB Y N 6 ZI6 C5 C4 SING Y N 7 ZI6 C9 N2 DOUB Y N 8 ZI6 O2 C4 SING N N 9 ZI6 C6 C7 SING Y N 10 ZI6 C11 C10 DOUB Y N 11 ZI6 C4 C3 DOUB Y N 12 ZI6 N1 C1 SING N N 13 ZI6 C7 F1 SING N N 14 ZI6 C7 C2 DOUB Y N 15 ZI6 C3 C2 SING Y N 16 ZI6 C3 F2 SING N N 17 ZI6 N2 C10 SING Y N 18 ZI6 C2 C1 SING N N 19 ZI6 C10 C12 SING N N 20 ZI6 C1 O1 DOUB N N 21 ZI6 C17 C12 DOUB Y N 22 ZI6 C17 C16 SING Y N 23 ZI6 C12 C13 SING Y N 24 ZI6 C16 C15 DOUB Y N 25 ZI6 C13 C14 DOUB Y N 26 ZI6 C15 C14 SING Y N 27 ZI6 C15 C18 SING N N 28 ZI6 F5 C18 SING N N 29 ZI6 F3 C18 SING N N 30 ZI6 C18 F4 SING N N 31 ZI6 C14 H1 SING N N 32 ZI6 C13 H2 SING N N 33 ZI6 C16 H3 SING N N 34 ZI6 C17 H4 SING N N 35 ZI6 C8 H5 SING N N 36 ZI6 C8 H6 SING N N 37 ZI6 C5 H7 SING N N 38 ZI6 C6 H8 SING N N 39 ZI6 N1 H9 SING N N 40 ZI6 N1 H10 SING N N 41 # 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 ZI6 InChI InChI 1.03 "InChI=1S/C18H10BrF5N2O3/c19-16-15(8-1-3-9(4-2-8)18(22,23)24)26-12(29-16)7-28-11-6-5-10(20)13(14(11)21)17(25)27/h1-6H,7H2,(H2,25,27)" ZI6 InChIKey InChI 1.03 ONGPJYSSZQHFBU-UHFFFAOYSA-N ZI6 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1c(F)ccc(OCc2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F)c1F" ZI6 SMILES CACTVS 3.385 "NC(=O)c1c(F)ccc(OCc2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F)c1F" ZI6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2c(oc(n2)COc3ccc(c(c3F)C(=O)N)F)Br)C(F)(F)F" ZI6 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2c(oc(n2)COc3ccc(c(c3F)C(=O)N)F)Br)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 ZI6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methoxy]-2,6-bis(fluoranyl)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 ZI6 "Create component" 2017-04-06 PDBJ ZI6 "Initial release" 2017-08-02 RCSB #