data_RF1 # _chem_comp.id RF1 _chem_comp.name "tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 335.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RF1 _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 3G1O _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 RF1 C14 C14 C 0 1 N N N 32.876 64.861 14.062 -5.997 1.518 0.896 C14 RF1 1 RF1 C10 C10 C 0 1 N N N 33.555 65.251 12.757 -6.034 0.609 -0.333 C10 RF1 2 RF1 C15 C15 C 0 1 N N N 34.966 64.691 12.775 -6.869 -0.635 -0.022 C15 RF1 3 RF1 C16 C16 C 0 1 N N N 32.752 64.657 11.598 -6.662 1.363 -1.507 C16 RF1 4 RF1 O2 O2 O 0 1 N N N 33.576 66.748 12.751 -4.682 0.210 -0.682 O2 RF1 5 RF1 C3 C3 C 0 1 N N N 34.020 67.510 11.704 -3.986 -0.469 0.250 C3 RF1 6 RF1 O3 O3 O 0 1 N N N 34.522 66.983 10.705 -4.494 -0.721 1.324 O3 RF1 7 RF1 N3 N3 N 0 1 N N N 33.908 68.848 11.762 -2.725 -0.868 -0.010 N3 RF1 8 RF1 C7 C7 C 0 1 N N N 33.350 69.501 12.992 -1.953 -1.610 0.996 C7 RF1 9 RF1 C12 C12 C 0 1 N N N 32.677 70.831 12.714 -0.619 -0.892 1.222 C12 RF1 10 RF1 C6 C6 C 0 1 N N N 34.442 69.618 10.611 -2.099 -0.576 -1.306 C6 RF1 11 RF1 C13 C13 C 0 1 N N N 33.562 70.853 10.333 -0.764 0.133 -1.060 C13 RF1 12 RF1 C5 C5 C 0 1 N N N 33.404 71.655 11.629 0.097 -0.721 -0.120 C5 RF1 13 RF1 C2 C2 C 0 1 Y N N 32.590 72.936 11.443 1.426 -0.044 0.098 C2 RF1 14 RF1 N1 N1 N 0 1 Y N N 32.562 73.758 10.407 2.604 -0.531 -0.198 N1 RF1 15 RF1 O1 O1 O 0 1 Y N N 31.799 73.408 12.445 1.621 1.169 0.625 O1 RF1 16 RF1 N2 N2 N 0 1 Y N N 31.251 74.584 11.954 2.807 1.421 0.663 N2 RF1 17 RF1 C1 C1 C 0 1 Y N N 31.719 74.767 10.744 3.494 0.420 0.172 C1 RF1 18 RF1 C4 C4 C 0 1 Y N N 31.332 75.857 9.983 4.964 0.344 0.042 C4 RF1 19 RF1 C8 C8 C 0 1 Y N N 31.394 76.039 8.664 5.830 1.305 0.423 C8 RF1 20 RF1 C11 C11 C 0 1 Y N N 30.908 77.223 8.242 7.157 1.006 0.201 C11 RF1 21 RF1 C9 C9 C 0 1 Y N N 30.445 78.053 9.195 7.383 -0.188 -0.357 C9 RF1 22 RF1 S1 S1 S 0 1 Y N N 30.630 77.221 10.673 5.856 -1.017 -0.627 S1 RF1 23 RF1 H14 H14 H 0 1 N N N 33.632 64.767 14.855 -5.550 0.981 1.733 H14 RF1 24 RF1 H14A H14A H 0 0 N N N 32.146 65.635 14.341 -5.403 2.405 0.675 H14A RF1 25 RF1 H14B H14B H 0 0 N N N 32.359 63.899 13.933 -7.012 1.818 1.158 H14B RF1 26 RF1 H15 H15 H 0 1 N N N 35.320 64.556 11.743 -7.884 -0.336 0.239 H15 RF1 27 RF1 H15A H15A H 0 0 N N N 35.631 65.391 13.302 -6.895 -1.283 -0.898 H15A RF1 28 RF1 H15B H15B H 0 0 N N N 34.969 63.721 13.293 -6.422 -1.173 0.814 H15B RF1 29 RF1 H16 H16 H 0 1 N N N 31.707 64.514 11.910 -6.068 2.250 -1.729 H16 RF1 30 RF1 H16A H16A H 0 0 N N N 32.787 65.342 10.738 -6.688 0.715 -2.383 H16A RF1 31 RF1 H16B H16B H 0 0 N N N 33.184 63.687 11.312 -7.677 1.663 -1.245 H16B RF1 32 RF1 H7 H7 H 0 1 N N N 32.603 68.824 13.432 -2.511 -1.646 1.932 H7 RF1 33 RF1 H7A H7A H 0 1 N N N 34.194 69.697 13.670 -1.769 -2.624 0.641 H7A RF1 34 RF1 H12 H12 H 0 1 N N N 31.650 70.635 12.371 -0.803 0.088 1.663 H12 RF1 35 RF1 H12A H12A H 0 0 N N N 32.698 71.416 13.646 0.003 -1.482 1.894 H12A RF1 36 RF1 H6 H6 H 0 1 N N N 35.465 69.949 10.842 -1.925 -1.506 -1.846 H6 RF1 37 RF1 H6A H6A H 0 1 N N N 34.442 68.973 9.720 -2.755 0.069 -1.892 H6A RF1 38 RF1 H13 H13 H 0 1 N N N 34.038 71.481 9.566 -0.244 0.270 -2.009 H13 RF1 39 RF1 H13A H13A H 0 0 N N N 32.574 70.531 9.973 -0.947 1.105 -0.602 H13A RF1 40 RF1 H5 H5 H 0 1 N N N 34.432 71.905 11.931 0.259 -1.702 -0.567 H5 RF1 41 RF1 H8 H8 H 0 1 N N N 31.800 75.299 7.990 5.509 2.236 0.867 H8 RF1 42 RF1 H11 H11 H 0 1 N N N 30.891 77.491 7.196 7.955 1.686 0.459 H11 RF1 43 RF1 H9 H9 H 0 1 N N N 30.039 79.044 9.053 8.358 -0.585 -0.601 H9 RF1 44 # 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 RF1 C10 C14 SING N N 1 RF1 C14 H14 SING N N 2 RF1 C14 H14A SING N N 3 RF1 C14 H14B SING N N 4 RF1 C16 C10 SING N N 5 RF1 O2 C10 SING N N 6 RF1 C10 C15 SING N N 7 RF1 C15 H15 SING N N 8 RF1 C15 H15A SING N N 9 RF1 C15 H15B SING N N 10 RF1 C16 H16 SING N N 11 RF1 C16 H16A SING N N 12 RF1 C16 H16B SING N N 13 RF1 C3 O2 SING N N 14 RF1 O3 C3 DOUB N N 15 RF1 C3 N3 SING N N 16 RF1 C6 N3 SING N N 17 RF1 N3 C7 SING N N 18 RF1 C12 C7 SING N N 19 RF1 C7 H7 SING N N 20 RF1 C7 H7A SING N N 21 RF1 C5 C12 SING N N 22 RF1 C12 H12 SING N N 23 RF1 C12 H12A SING N N 24 RF1 C13 C6 SING N N 25 RF1 C6 H6 SING N N 26 RF1 C6 H6A SING N N 27 RF1 C13 C5 SING N N 28 RF1 C13 H13 SING N N 29 RF1 C13 H13A SING N N 30 RF1 C2 C5 SING N N 31 RF1 C5 H5 SING N N 32 RF1 N1 C2 DOUB Y N 33 RF1 C2 O1 SING Y N 34 RF1 N1 C1 SING Y N 35 RF1 N2 O1 SING Y N 36 RF1 C1 N2 DOUB Y N 37 RF1 C4 C1 SING Y N 38 RF1 C8 C4 DOUB Y N 39 RF1 C4 S1 SING Y N 40 RF1 C11 C8 SING Y N 41 RF1 C8 H8 SING N N 42 RF1 C11 C9 DOUB Y N 43 RF1 C11 H11 SING N N 44 RF1 C9 S1 SING Y N 45 RF1 C9 H9 SING N N 46 # 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 RF1 SMILES ACDLabs 10.04 "O=C(OC(C)(C)C)N3CCC(c1onc(n1)c2sccc2)CC3" RF1 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)OC(=O)N1CCC(CC1)c2onc(n2)c3sccc3" RF1 SMILES CACTVS 3.341 "CC(C)(C)OC(=O)N1CCC(CC1)c2onc(n2)c3sccc3" RF1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)N1CCC(CC1)c2nc(no2)c3cccs3" RF1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)N1CCC(CC1)c2nc(no2)c3cccs3" RF1 InChI InChI 1.03 "InChI=1S/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3" RF1 InChIKey InChI 1.03 METBQPRXNZHZMB-UHFFFAOYSA-N # 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 RF1 "SYSTEMATIC NAME" ACDLabs 10.04 "tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate" RF1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RF1 "Create component" 2009-02-03 RCSB RF1 "Modify aromatic_flag" 2011-06-04 RCSB RF1 "Modify descriptor" 2011-06-04 RCSB #