data_FJT # _chem_comp.id FJT _chem_comp.name "~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Cl F N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-13 _chem_comp.pdbx_modified_date 2018-08-24 _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 389.765 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJT _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 6H23 _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 FJT C01 C1 C 0 1 Y N N 175.677 -21.763 193.807 5.854 -1.041 0.619 C01 FJT 1 FJT C02 C2 C 0 1 Y N N 174.410 -22.051 193.386 6.656 -0.404 -0.325 C02 FJT 2 FJT C03 C3 C 0 1 Y N N 173.393 -22.334 194.332 6.278 0.829 -0.831 C03 FJT 3 FJT C04 C4 C 0 1 Y N N 173.689 -22.318 195.687 5.108 1.425 -0.399 C04 FJT 4 FJT C05 C5 C 0 1 Y N N 174.982 -22.023 196.119 4.312 0.793 0.538 C05 FJT 5 FJT C06 C6 C 0 1 Y N N 175.978 -21.744 195.192 4.682 -0.438 1.047 C06 FJT 6 FJT C07 C7 C 0 1 N N N 175.293 -22.003 197.611 3.037 1.447 1.005 C07 FJT 7 FJT C09 C8 C 0 1 N N N 177.318 -23.450 197.745 0.684 1.493 0.372 C09 FJT 8 FJT C10 C9 C 0 1 Y N N 178.812 -23.644 197.993 -0.431 1.073 -0.496 C10 FJT 9 FJT C13 C10 C 0 1 Y N N 180.928 -23.248 198.300 -2.385 0.842 -1.372 C13 FJT 10 FJT C15 C11 C 0 1 N N N 182.267 -22.523 198.433 -3.859 0.961 -1.660 C15 FJT 11 FJT C16 C12 C 0 1 Y N N 182.979 -22.708 197.100 -4.607 -0.100 -0.894 C16 FJT 12 FJT C17 C13 C 0 1 Y N N 183.171 -21.621 196.264 -4.980 0.129 0.419 C17 FJT 13 FJT C18 C14 C 0 1 Y N N 183.809 -21.792 195.048 -5.666 -0.844 1.123 C18 FJT 14 FJT C19 C15 C 0 1 Y N N 184.246 -23.051 194.670 -5.981 -2.046 0.512 C19 FJT 15 FJT C20 C16 C 0 1 Y N N 184.048 -24.139 195.502 -5.607 -2.273 -0.802 C20 FJT 16 FJT C21 C17 C 0 1 Y N N 183.410 -23.967 196.719 -4.926 -1.298 -1.505 C21 FJT 17 FJT C26 C18 C 0 1 N N N 175.579 -21.354 191.595 7.389 -2.500 -0.089 C26 FJT 18 FJT F22 F1 F 0 1 N N N 184.871 -23.220 193.472 -6.651 -2.997 1.199 F22 FJT 19 FJT N08 N1 N 0 1 N N N 176.717 -22.133 197.853 1.929 1.030 0.142 N08 FJT 20 FJT N11 N2 N 0 1 Y N N 179.415 -24.804 198.191 -0.354 0.254 -1.520 N11 FJT 21 FJT N12 N3 N 0 1 Y N N 180.745 -24.556 198.375 -1.523 0.118 -2.040 N12 FJT 22 FJT O14 O1 O 0 1 Y N N 179.738 -22.674 198.055 -1.720 1.455 -0.384 O14 FJT 23 FJT O24 O2 O 0 1 N N N 176.641 -24.379 197.461 0.481 2.257 1.296 O24 FJT 24 FJT O25 O3 O 0 1 N N N 174.394 -21.997 191.973 7.741 -1.193 -0.579 O25 FJT 25 FJT O27 O4 O 0 1 N N N 176.475 -21.527 192.662 6.433 -2.231 0.952 O27 FJT 26 FJT CL1 CL1 CL 0 0 N N N 182.606 -20.002 196.756 -4.584 1.637 1.183 CL1 FJT 27 FJT H1 H1 H 0 1 N N N 172.391 -22.561 193.999 6.898 1.325 -1.563 H1 FJT 28 FJT H2 H2 H 0 1 N N N 172.916 -22.535 196.410 4.815 2.386 -0.794 H2 FJT 29 FJT H3 H3 H 0 1 N N N 176.979 -21.513 195.526 4.058 -0.929 1.779 H3 FJT 30 FJT H4 H4 H 0 1 N N N 174.942 -21.052 198.038 2.830 1.147 2.033 H4 FJT 31 FJT H5 H5 H 0 1 N N N 174.769 -22.839 198.098 3.146 2.530 0.958 H5 FJT 32 FJT H6 H6 H 0 1 N N N 182.861 -22.963 199.248 -4.211 1.946 -1.354 H6 FJT 33 FJT H7 H7 H 0 1 N N N 182.104 -21.454 198.634 -4.033 0.828 -2.728 H7 FJT 34 FJT H8 H8 H 0 1 N N N 183.966 -20.946 194.395 -5.957 -0.666 2.147 H8 FJT 35 FJT H9 H9 H 0 1 N N N 184.390 -25.119 195.203 -5.852 -3.211 -1.278 H9 FJT 36 FJT H10 H10 H 0 1 N N N 183.249 -24.814 197.370 -4.635 -1.475 -2.530 H10 FJT 37 FJT H11 H11 H 0 1 N N N 175.984 -21.809 190.679 6.931 -3.095 -0.879 H11 FJT 38 FJT H12 H12 H 0 1 N N N 175.394 -20.284 191.422 8.266 -3.007 0.314 H12 FJT 39 FJT H13 H13 H 0 1 N N N 177.271 -21.335 198.089 2.091 0.420 -0.595 H13 FJT 40 # 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 FJT C26 O25 SING N N 1 FJT C26 O27 SING N N 2 FJT O25 C02 SING N N 3 FJT O27 C01 SING N N 4 FJT C02 C01 DOUB Y N 5 FJT C02 C03 SING Y N 6 FJT F22 C19 SING N N 7 FJT C01 C06 SING Y N 8 FJT C03 C04 DOUB Y N 9 FJT C19 C18 DOUB Y N 10 FJT C19 C20 SING Y N 11 FJT C18 C17 SING Y N 12 FJT C06 C05 DOUB Y N 13 FJT C20 C21 DOUB Y N 14 FJT C04 C05 SING Y N 15 FJT C05 C07 SING N N 16 FJT C17 CL1 SING N N 17 FJT C17 C16 DOUB Y N 18 FJT C21 C16 SING Y N 19 FJT C16 C15 SING N N 20 FJT O24 C09 DOUB N N 21 FJT C07 N08 SING N N 22 FJT C09 N08 SING N N 23 FJT C09 C10 SING N N 24 FJT C10 O14 SING Y N 25 FJT C10 N11 DOUB Y N 26 FJT O14 C13 SING Y N 27 FJT N11 N12 SING Y N 28 FJT C13 N12 DOUB Y N 29 FJT C13 C15 SING N N 30 FJT C03 H1 SING N N 31 FJT C04 H2 SING N N 32 FJT C06 H3 SING N N 33 FJT C07 H4 SING N N 34 FJT C07 H5 SING N N 35 FJT C15 H6 SING N N 36 FJT C15 H7 SING N N 37 FJT C18 H8 SING N N 38 FJT C20 H9 SING N N 39 FJT C21 H10 SING N N 40 FJT C26 H11 SING N N 41 FJT C26 H12 SING N N 42 FJT N08 H13 SING N N 43 # 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 FJT InChI InChI 1.03 "InChI=1S/C18H13ClFN3O4/c19-13-7-12(20)3-2-11(13)6-16-22-23-18(27-16)17(24)21-8-10-1-4-14-15(5-10)26-9-25-14/h1-5,7H,6,8-9H2,(H,21,24)" FJT InChIKey InChI 1.03 DDGOMXRMDQDHAN-UHFFFAOYSA-N FJT SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(Cc2oc(nn2)C(=O)NCc3ccc4OCOc4c3)c(Cl)c1" FJT SMILES CACTVS 3.385 "Fc1ccc(Cc2oc(nn2)C(=O)NCc3ccc4OCOc4c3)c(Cl)c1" FJT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1CNC(=O)c3nnc(o3)Cc4ccc(cc4Cl)F)OCO2" FJT SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1CNC(=O)c3nnc(o3)Cc4ccc(cc4Cl)F)OCO2" # 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 FJT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FJT "Create component" 2018-07-13 RCSB FJT "Initial release" 2018-08-29 RCSB #