data_ZI1 # _chem_comp.id ZI1 _chem_comp.name "3-[(1R)-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-bis(fluoranyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H12 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 2019-09-10 _chem_comp.pdbx_modified_date 2020-01-10 _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 491.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZI1 _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 6KVP _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 ZI1 F5 F1 F 0 1 N N N -38.575 -20.641 104.560 6.971 -2.573 -1.689 F5 ZI1 1 ZI1 C19 C1 C 0 1 N N N -39.806 -20.471 104.998 7.007 -1.603 -0.681 C19 ZI1 2 ZI1 F3 F2 F 0 1 N N N -40.437 -21.610 104.830 7.585 -2.149 0.470 F3 ZI1 3 ZI1 F4 F3 F 0 1 N N N -39.736 -20.205 106.294 7.768 -0.511 -1.112 F4 ZI1 4 ZI1 C16 C2 C 0 1 Y N N -40.524 -19.348 104.288 5.605 -1.148 -0.372 C16 ZI1 5 ZI1 C15 C3 C 0 1 Y N N -41.922 -19.252 104.286 4.867 -1.799 0.600 C15 ZI1 6 ZI1 C14 C4 C 0 1 Y N N -42.571 -18.197 103.633 3.582 -1.386 0.888 C14 ZI1 7 ZI1 C17 C5 C 0 1 Y N N -39.799 -18.369 103.631 5.061 -0.076 -1.057 C17 ZI1 8 ZI1 C18 C6 C 0 1 Y N N -40.430 -17.322 102.981 3.777 0.346 -0.777 C18 ZI1 9 ZI1 C13 C7 C 0 1 Y N N -41.821 -17.230 102.968 3.028 -0.311 0.197 C13 ZI1 10 ZI1 C11 C8 C 0 1 Y N N -42.420 -16.056 102.275 1.647 0.138 0.502 C11 ZI1 11 ZI1 N2 N1 N 0 1 Y N N -41.778 -14.882 102.196 0.601 -0.655 0.849 N2 ZI1 12 ZI1 C12 C9 C 0 1 Y N N -43.622 -15.784 101.618 1.196 1.417 0.492 C12 ZI1 13 ZI1 BR1 BR1 BR 0 0 N N N -45.137 -17.015 101.260 2.206 2.964 0.087 BR1 ZI1 14 ZI1 O3 O1 O 0 1 Y N N -43.716 -14.612 101.182 -0.108 1.377 0.826 O3 ZI1 15 ZI1 C10 C10 C 0 1 Y N N -42.615 -14.076 101.524 -0.444 0.097 1.038 C10 ZI1 16 ZI1 C8 C11 C 0 1 N N R -42.443 -12.670 101.135 -1.813 -0.393 1.432 C8 ZI1 17 ZI1 C9 C12 C 0 1 N N N -42.166 -12.571 99.640 -2.064 -0.074 2.907 C9 ZI1 18 ZI1 O2 O2 O 0 1 N N N -43.642 -11.993 101.462 -2.801 0.257 0.630 O2 ZI1 19 ZI1 C4 C13 C 0 1 Y N N -43.744 -10.642 101.621 -3.985 -0.391 0.463 C4 ZI1 20 ZI1 C5 C14 C 0 1 Y N N -42.690 -9.732 101.464 -4.232 -1.570 1.150 C5 ZI1 21 ZI1 C3 C15 C 0 1 Y N N -45.007 -10.188 101.970 -4.947 0.132 -0.389 C3 ZI1 22 ZI1 F1 F4 F 0 1 N N N -45.990 -11.081 102.118 -4.709 1.283 -1.054 F1 ZI1 23 ZI1 C2 C16 C 0 1 Y N N -45.251 -8.842 102.166 -6.163 -0.537 -0.557 C2 ZI1 24 ZI1 C7 C17 C 0 1 Y N N -44.206 -7.945 102.023 -6.399 -1.729 0.137 C7 ZI1 25 ZI1 F2 F5 F 0 1 N N N -44.444 -6.646 102.214 -7.572 -2.382 -0.020 F2 ZI1 26 ZI1 C6 C18 C 0 1 Y N N -42.931 -8.375 101.672 -5.434 -2.235 0.986 C6 ZI1 27 ZI1 C1 C19 C 0 1 N N N -46.627 -8.366 102.539 -7.192 0.011 -1.461 C1 ZI1 28 ZI1 O1 O3 O 0 1 N N N -46.827 -7.737 103.577 -7.205 -0.309 -2.633 O1 ZI1 29 ZI1 N1 N2 N 0 1 N N N -47.618 -8.675 101.695 -8.118 0.868 -0.986 N1 ZI1 30 ZI1 H1 H1 H 0 1 N N N -42.508 -20.003 104.796 5.298 -2.633 1.135 H1 ZI1 31 ZI1 H2 H2 H 0 1 N N N -43.649 -18.133 103.645 3.007 -1.896 1.647 H2 ZI1 32 ZI1 H3 H3 H 0 1 N N N -38.720 -18.423 103.625 5.643 0.432 -1.812 H3 ZI1 33 ZI1 H4 H4 H 0 1 N N N -39.839 -16.570 102.479 3.354 1.183 -1.312 H4 ZI1 34 ZI1 H5 H5 H 0 1 N N N -41.595 -12.235 101.684 -1.872 -1.471 1.278 H5 ZI1 35 ZI1 H6 H6 H 0 1 N N N -41.232 -13.102 99.404 -2.006 1.003 3.061 H6 ZI1 36 ZI1 H7 H7 H 0 1 N N N -42.998 -13.026 99.082 -3.055 -0.429 3.192 H7 ZI1 37 ZI1 H8 H8 H 0 1 N N N -42.069 -11.513 99.354 -1.311 -0.570 3.519 H8 ZI1 38 ZI1 H9 H9 H 0 1 N N N -41.705 -10.077 101.186 -3.482 -1.972 1.815 H9 ZI1 39 ZI1 H10 H10 H 0 1 N N N -42.130 -7.659 101.561 -5.619 -3.153 1.524 H10 ZI1 40 ZI1 H11 H11 H 0 1 N N N -48.555 -8.393 101.900 -8.108 1.124 -0.051 H11 ZI1 41 ZI1 H12 H12 H 0 1 N N N -47.421 -9.188 100.859 -8.795 1.229 -1.580 H12 ZI1 42 # # 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 ZI1 C9 C8 SING N N 1 ZI1 C8 O2 SING N N 2 ZI1 C8 C10 SING N N 3 ZI1 O3 C10 SING Y N 4 ZI1 O3 C12 SING Y N 5 ZI1 BR1 C12 SING N N 6 ZI1 O2 C4 SING N N 7 ZI1 C5 C4 DOUB Y N 8 ZI1 C5 C6 SING Y N 9 ZI1 C10 N2 DOUB Y N 10 ZI1 C12 C11 DOUB Y N 11 ZI1 C4 C3 SING Y N 12 ZI1 C6 C7 DOUB Y N 13 ZI1 N1 C1 SING N N 14 ZI1 C3 F1 SING N N 15 ZI1 C3 C2 DOUB Y N 16 ZI1 C7 C2 SING Y N 17 ZI1 C7 F2 SING N N 18 ZI1 C2 C1 SING N N 19 ZI1 N2 C11 SING Y N 20 ZI1 C11 C13 SING N N 21 ZI1 C1 O1 DOUB N N 22 ZI1 C13 C18 DOUB Y N 23 ZI1 C13 C14 SING Y N 24 ZI1 C18 C17 SING Y N 25 ZI1 C17 C16 DOUB Y N 26 ZI1 C14 C15 DOUB Y N 27 ZI1 C15 C16 SING Y N 28 ZI1 C16 C19 SING N N 29 ZI1 F5 C19 SING N N 30 ZI1 F3 C19 SING N N 31 ZI1 C19 F4 SING N N 32 ZI1 C15 H1 SING N N 33 ZI1 C14 H2 SING N N 34 ZI1 C17 H3 SING N N 35 ZI1 C18 H4 SING N N 36 ZI1 C8 H5 SING N N 37 ZI1 C9 H6 SING N N 38 ZI1 C9 H7 SING N N 39 ZI1 C9 H8 SING N N 40 ZI1 C5 H9 SING N N 41 ZI1 C6 H10 SING N N 42 ZI1 N1 H11 SING N N 43 ZI1 N1 H12 SING N N 44 # # 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 ZI1 InChI InChI 1.03 "InChI=1S/C19H12BrF5N2O3/c1-8(29-12-7-6-11(21)13(14(12)22)17(26)28)18-27-15(16(20)30-18)9-2-4-10(5-3-9)19(23,24)25/h2-8H,1H3,(H2,26,28)/t8-/m1/s1" ZI1 InChIKey InChI 1.03 VMZXYVWYPGADSK-MRVPVSSYSA-N ZI1 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Oc1ccc(F)c(C(N)=O)c1F)c2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F" ZI1 SMILES CACTVS 3.385 "C[CH](Oc1ccc(F)c(C(N)=O)c1F)c2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F" ZI1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1nc(c(o1)Br)c2ccc(cc2)C(F)(F)F)Oc3ccc(c(c3F)C(=O)N)F" ZI1 SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1nc(c(o1)Br)c2ccc(cc2)C(F)(F)F)Oc3ccc(c(c3F)C(=O)N)F" # _pdbx_chem_comp_identifier.comp_id ZI1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[(1~{R})-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-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 ZI1 "Create component" 2019-09-10 PDBJ ZI1 "Initial release" 2020-01-15 RCSB ##