data_LHS # _chem_comp.id LHS _chem_comp.name "N-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 F N3 O3" _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 265.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LHS _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 5QP2 _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 LHS N1 N1 N 0 1 Y N N -36.735 23.148 76.352 3.075 -0.754 0.251 N1 LHS 1 LHS N3 N2 N 0 1 N N N -39.932 21.937 77.760 -0.640 -0.692 0.022 N3 LHS 2 LHS C4 C1 C 0 1 Y N N -38.070 23.023 76.598 1.783 -0.357 0.225 C4 LHS 3 LHS C5 C2 C 0 1 N N N -38.625 21.939 77.463 0.597 -1.228 0.024 C5 LHS 4 LHS C6 C3 C 0 1 N N N -40.567 20.789 78.405 -1.809 -1.551 -0.176 C6 LHS 5 LHS C7 C4 C 0 1 Y N N -40.185 20.564 79.853 -3.061 -0.713 -0.136 C7 LHS 6 LHS C8 C5 C 0 1 Y N N -40.286 21.583 80.787 -3.707 -0.494 1.066 C8 LHS 7 LHS C10 C6 C 0 1 Y N N -39.545 20.135 82.501 -5.358 0.826 -0.062 C10 LHS 8 LHS C1 C7 C 0 1 N N N -35.189 25.543 72.772 7.258 0.755 -0.742 C1 LHS 9 LHS C11 C8 C 0 1 Y N N -39.441 19.091 81.623 -4.707 0.611 -1.265 C11 LHS 10 LHS C12 C9 C 0 1 Y N N -39.769 19.316 80.294 -3.559 -0.159 -1.301 C12 LHS 11 LHS C2 C10 C 0 1 N N N -35.300 24.721 75.013 5.274 0.428 0.562 C2 LHS 12 LHS C3 C11 C 0 1 Y N N -36.564 24.139 75.546 3.774 0.335 0.452 C3 LHS 13 LHS C9 C12 C 0 1 Y N N -39.953 21.382 82.118 -4.855 0.275 1.104 C9 LHS 14 LHS F1 F1 F 0 1 N N N -39.224 19.923 83.809 -6.480 1.577 -0.026 F1 LHS 15 LHS N2 N3 N 0 1 Y N N -38.716 23.971 75.954 1.773 0.936 0.411 N2 LHS 16 LHS O1 O1 O 0 1 N N N -35.063 24.421 73.643 5.833 0.650 -0.734 O1 LHS 17 LHS O2 O2 O 0 1 Y N N -37.726 24.725 75.254 2.906 1.348 0.543 O2 LHS 18 LHS O3 O3 O 0 1 N N N -37.876 21.038 77.860 0.742 -2.423 -0.138 O3 LHS 19 LHS H1 H1 H 0 1 N N N -40.485 22.739 77.535 -0.755 0.262 0.151 H1 LHS 20 LHS H2 H2 H 0 1 N N N -41.656 20.934 78.360 -1.736 -2.048 -1.144 H2 LHS 21 LHS H3 H3 H 0 1 N N N -40.294 19.887 77.838 -1.848 -2.300 0.614 H3 LHS 22 LHS H4 H4 H 0 1 N N N -40.632 22.556 80.471 -3.315 -0.923 1.976 H4 LHS 23 LHS H5 H5 H 0 1 N N N -34.991 25.228 71.737 7.565 1.590 -0.112 H5 LHS 24 LHS H6 H6 H 0 1 N N N -36.209 25.950 72.843 7.693 -0.168 -0.357 H6 LHS 25 LHS H7 H7 H 0 1 N N N -34.464 26.317 73.064 7.605 0.922 -1.762 H7 LHS 26 LHS H8 H8 H 0 1 N N N -39.112 18.118 81.956 -5.095 1.044 -2.175 H8 LHS 27 LHS H9 H9 H 0 1 N N N -39.699 18.502 79.587 -3.051 -0.327 -2.239 H9 LHS 28 LHS H10 H10 H 0 1 N N N -34.460 24.327 75.605 5.539 1.257 1.219 H10 LHS 29 LHS H11 H11 H 0 1 N N N -35.347 25.814 75.126 5.667 -0.501 0.974 H11 LHS 30 LHS H12 H12 H 0 1 N N N -40.014 22.189 82.833 -5.360 0.445 2.044 H12 LHS 31 # # 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 LHS C1 O1 SING N N 1 LHS O1 C2 SING N N 2 LHS C2 C3 SING N N 3 LHS O2 C3 SING Y N 4 LHS O2 N2 SING Y N 5 LHS C3 N1 DOUB Y N 6 LHS N2 C4 DOUB Y N 7 LHS N1 C4 SING Y N 8 LHS C4 C5 SING N N 9 LHS C5 N3 SING N N 10 LHS C5 O3 DOUB N N 11 LHS N3 C6 SING N N 12 LHS C6 C7 SING N N 13 LHS C7 C12 DOUB Y N 14 LHS C7 C8 SING Y N 15 LHS C12 C11 SING Y N 16 LHS C8 C9 DOUB Y N 17 LHS C11 C10 DOUB Y N 18 LHS C9 C10 SING Y N 19 LHS C10 F1 SING N N 20 LHS N3 H1 SING N N 21 LHS C6 H2 SING N N 22 LHS C6 H3 SING N N 23 LHS C8 H4 SING N N 24 LHS C1 H5 SING N N 25 LHS C1 H6 SING N N 26 LHS C1 H7 SING N N 27 LHS C11 H8 SING N N 28 LHS C12 H9 SING N N 29 LHS C2 H10 SING N N 30 LHS C2 H11 SING N N 31 LHS C9 H12 SING N N 32 # # 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 LHS SMILES ACDLabs 12.01 "n2c(C(NCc1ccc(F)cc1)=O)noc2COC" LHS InChI InChI 1.03 "InChI=1S/C12H12FN3O3/c1-18-7-10-15-11(16-19-10)12(17)14-6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,14,17)" LHS InChIKey InChI 1.03 ABEBQQLGINUBLA-UHFFFAOYSA-N LHS SMILES_CANONICAL CACTVS 3.385 "COCc1onc(n1)C(=O)NCc2ccc(F)cc2" LHS SMILES CACTVS 3.385 "COCc1onc(n1)C(=O)NCc2ccc(F)cc2" LHS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COCc1nc(no1)C(=O)NCc2ccc(cc2)F" LHS SMILES "OpenEye OEToolkits" 2.0.6 "COCc1nc(no1)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 LHS "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole-3-carboxamide" LHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole-3-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 LHS "Create component" 2019-02-22 RCSB LHS "Initial release" 2019-05-08 RCSB ##