data_LD7 # _chem_comp.id LD7 _chem_comp.name "3-ethyl-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-22 _chem_comp.pdbx_modified_date 2019-05-03 _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 249.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LD7 _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 5QOQ _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 LD7 N1 N1 N 0 1 Y N N -38.935 24.850 75.722 3.363 -1.510 0.360 N1 LD7 1 LD7 N3 N2 N 0 1 N N N -40.460 21.884 78.273 -0.149 0.657 0.020 N3 LD7 2 LD7 C4 C1 C 0 1 Y N N -38.810 23.048 76.968 2.266 0.256 0.152 C4 LD7 3 LD7 C5 C2 C 0 1 N N N -39.182 21.953 77.879 1.100 1.162 0.021 C5 LD7 4 LD7 C6 C3 C 0 1 N N N -41.016 20.676 78.875 -1.302 1.552 -0.109 C6 LD7 5 LD7 C7 C4 C 0 1 Y N N -40.617 20.478 80.318 -2.573 0.742 -0.082 C7 LD7 6 LD7 C8 C5 C 0 1 Y N N -40.785 21.492 81.245 -3.106 0.254 -1.261 C8 LD7 7 LD7 C10 C6 C 0 1 Y N N -39.920 20.116 82.958 -4.905 -0.743 -0.033 C10 LD7 8 LD7 C1 C7 C 0 1 N N N -35.223 24.491 75.445 6.287 -0.850 -1.039 C1 LD7 9 LD7 C11 C8 C 0 1 Y N N -39.737 19.081 82.085 -4.366 -0.260 1.147 C11 LD7 10 LD7 C12 C9 C 0 1 Y N N -40.094 19.270 80.757 -3.201 0.483 1.121 C12 LD7 11 LD7 C2 C10 C 0 1 N N N -36.579 24.963 74.931 5.724 -0.670 0.372 C2 LD7 12 LD7 C3 C11 C 0 1 Y N N -37.721 24.396 75.692 4.224 -0.537 0.302 C3 LD7 13 LD7 C9 C12 C 0 1 Y N N -40.434 21.322 82.577 -4.271 -0.488 -1.238 C9 LD7 14 LD7 F1 F1 F 0 1 N N N -39.566 19.942 84.262 -6.044 -1.470 -0.009 F1 LD7 15 LD7 N2 N3 N 0 1 Y N N -37.617 23.293 76.470 3.536 0.607 0.168 N2 LD7 16 LD7 O1 O1 O 0 1 Y N N -39.688 23.989 76.555 2.232 -1.079 0.276 O1 LD7 17 LD7 O2 O2 O 0 1 N N N -38.333 21.131 78.231 1.270 2.360 -0.085 O2 LD7 18 LD7 H1 H1 H 0 1 N N N -41.050 22.682 78.151 -0.286 -0.300 0.105 H1 LD7 19 LD7 H2 H2 H 0 1 N N N -42.113 20.735 78.823 -1.306 2.261 0.719 H2 LD7 20 LD7 H3 H3 H 0 1 N N N -40.668 19.808 78.296 -1.237 2.095 -1.052 H3 LD7 21 LD7 H4 H4 H 0 1 N N N -41.199 22.437 80.925 -2.611 0.453 -2.200 H4 LD7 22 LD7 H5 H5 H 0 1 N N N -34.423 24.945 74.842 7.371 -0.946 -0.988 H5 LD7 23 LD7 H6 H6 H 0 1 N N N -35.105 24.792 76.496 5.863 -1.748 -1.487 H6 LD7 24 LD7 H7 H7 H 0 1 N N N -35.163 23.395 75.368 6.027 0.017 -1.647 H7 LD7 25 LD7 H8 H8 H 0 1 N N N -39.325 18.140 82.420 -4.857 -0.462 2.088 H8 LD7 26 LD7 H9 H9 H 0 1 N N N -39.962 18.462 80.053 -2.782 0.861 2.042 H9 LD7 27 LD7 H10 H10 H 0 1 N N N -36.619 26.060 75.005 5.984 -1.537 0.980 H10 LD7 28 LD7 H11 H11 H 0 1 N N N -36.677 24.663 73.877 6.148 0.229 0.821 H11 LD7 29 LD7 H12 H12 H 0 1 N N N -40.564 22.121 83.292 -4.688 -0.869 -2.158 H12 LD7 30 # # 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 LD7 C2 C1 SING N N 1 LD7 C2 C3 SING N N 2 LD7 C3 N1 DOUB Y N 3 LD7 C3 N2 SING Y N 4 LD7 N1 O1 SING Y N 5 LD7 N2 C4 DOUB Y N 6 LD7 O1 C4 SING Y N 7 LD7 C4 C5 SING N N 8 LD7 C5 O2 DOUB N N 9 LD7 C5 N3 SING N N 10 LD7 N3 C6 SING N N 11 LD7 C6 C7 SING N N 12 LD7 C7 C12 DOUB Y N 13 LD7 C7 C8 SING Y N 14 LD7 C12 C11 SING Y N 15 LD7 C8 C9 DOUB Y N 16 LD7 C11 C10 DOUB Y N 17 LD7 C9 C10 SING Y N 18 LD7 C10 F1 SING N N 19 LD7 N3 H1 SING N N 20 LD7 C6 H2 SING N N 21 LD7 C6 H3 SING N N 22 LD7 C8 H4 SING N N 23 LD7 C1 H5 SING N N 24 LD7 C1 H6 SING N N 25 LD7 C1 H7 SING N N 26 LD7 C11 H8 SING N N 27 LD7 C12 H9 SING N N 28 LD7 C2 H10 SING N N 29 LD7 C2 H11 SING N N 30 LD7 C9 H12 SING N N 31 # # 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 LD7 SMILES ACDLabs 12.01 "n2oc(C(NCc1ccc(F)cc1)=O)nc2CC" LD7 InChI InChI 1.03 "InChI=1S/C12H12FN3O2/c1-2-10-15-12(18-16-10)11(17)14-7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,17)" LD7 InChIKey InChI 1.03 FNKOMHDIZVWDKR-UHFFFAOYSA-N LD7 SMILES_CANONICAL CACTVS 3.385 "CCc1noc(n1)C(=O)NCc2ccc(F)cc2" LD7 SMILES CACTVS 3.385 "CCc1noc(n1)C(=O)NCc2ccc(F)cc2" LD7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1nc(on1)C(=O)NCc2ccc(cc2)F" LD7 SMILES "OpenEye OEToolkits" 2.0.6 "CCc1nc(on1)C(=O)NCc2ccc(cc2)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 LD7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-ethyl-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide" LD7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-ethyl-~{N}-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-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 LD7 "Create component" 2019-02-22 RCSB LD7 "Initial release" 2019-05-08 RCSB ##