data_RF3 # _chem_comp.id RF3 _chem_comp.name "1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O2 S2" _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 359.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RF3 _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 3G1M _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 RF3 C40 C40 C 0 1 Y N N 30.870 77.955 10.870 6.566 -0.755 -0.496 C40 RF3 1 RF3 C38 C38 C 0 1 Y N N 30.571 78.932 9.994 7.756 -0.180 -0.084 C38 RF3 2 RF3 C36 C36 C 0 1 Y N N 30.385 78.536 8.746 7.683 1.122 0.198 C36 RF3 3 RF3 S35 S35 S 0 1 Y N N 30.595 76.881 8.639 6.038 1.690 -0.060 S35 RF3 4 RF3 C01 C01 C 0 1 Y N N 30.934 76.743 10.350 5.528 0.081 -0.554 C01 RF3 5 RF3 C02 C02 C 0 1 N N N 31.178 75.419 11.061 4.131 -0.297 -0.973 C02 RF3 6 RF3 C05 C05 C 0 1 N N N 32.029 74.371 10.320 3.346 -0.737 0.236 C05 RF3 7 RF3 O07 O07 O 0 1 N N N 32.256 74.487 9.157 3.870 -0.743 1.330 O07 RF3 8 RF3 N06 N06 N 0 1 N N N 32.396 73.297 11.009 2.062 -1.124 0.101 N06 RF3 9 RF3 C19 C19 C 0 1 N N N 32.101 73.205 12.459 1.284 -1.556 1.271 C19 RF3 10 RF3 C16 C16 C 0 1 N N N 32.090 71.775 13.005 -0.010 -0.738 1.332 C16 RF3 11 RF3 C08 C08 C 0 1 N N N 33.268 72.277 10.359 1.411 -1.116 -1.216 C08 RF3 12 RF3 C11 C11 C 0 1 N N N 33.196 70.912 10.961 0.116 -0.304 -1.122 C11 RF3 13 RF3 C14 C14 C 0 1 N N N 33.264 70.964 12.461 -0.753 -0.866 -0.000 C14 RF3 14 RF3 C22 C22 C 0 1 Y N N 33.273 69.531 13.021 -2.043 -0.090 0.072 C22 RF3 15 RF3 N26 N26 N 0 1 Y N N 33.118 68.427 12.374 -3.250 -0.575 -0.072 N26 RF3 16 RF3 O23 O23 O 0 1 Y N N 33.390 69.276 14.283 -2.168 1.221 0.302 O23 RF3 17 RF3 N24 N24 N 0 1 Y N N 33.326 67.936 14.419 -3.340 1.534 0.297 N24 RF3 18 RF3 C25 C25 C 0 1 Y N N 33.159 67.429 13.247 -4.086 0.481 0.072 C25 RF3 19 RF3 C27 C27 C 0 1 Y N N 33.016 66.079 12.943 -5.561 0.450 -0.006 C27 RF3 20 RF3 C28 C28 C 0 1 Y N N 32.699 65.009 13.700 -6.371 1.518 0.141 C28 RF3 21 RF3 C30 C30 C 0 1 Y N N 32.632 63.887 13.005 -7.716 1.241 0.026 C30 RF3 22 RF3 C32 C32 C 0 1 Y N N 32.864 63.975 11.694 -8.013 -0.040 -0.213 C32 RF3 23 RF3 S34 S34 S 0 1 Y N N 33.196 65.600 11.395 -6.532 -0.984 -0.314 S34 RF3 24 RF3 H40 H40 H 0 1 N N N 31.044 78.148 11.918 6.485 -1.801 -0.755 H40 RF3 25 RF3 H38 H38 H 0 1 N N N 30.489 79.967 10.290 8.673 -0.743 0.004 H38 RF3 26 RF3 H36 H36 H 0 1 N N N 30.135 79.185 7.920 8.507 1.733 0.533 H36 RF3 27 RF3 H02 H02 H 0 1 N N N 31.700 75.650 12.001 3.642 0.564 -1.429 H02 RF3 28 RF3 H02A H02A H 0 0 N N N 30.184 74.961 11.168 4.175 -1.114 -1.694 H02A RF3 29 RF3 H19 H19 H 0 1 N N N 32.876 73.768 12.999 1.042 -2.615 1.178 H19 RF3 30 RF3 H19A H19A H 0 0 N N N 31.089 73.611 12.606 1.864 -1.389 2.178 H19A RF3 31 RF3 H16 H16 H 0 1 N N N 32.162 71.813 14.102 -0.640 -1.113 2.138 H16 RF3 32 RF3 H16A H16A H 0 0 N N N 31.155 71.289 12.689 0.230 0.310 1.515 H16A RF3 33 RF3 H08 H08 H 0 1 N N N 32.959 72.195 9.306 2.077 -0.660 -1.949 H08 RF3 34 RF3 H08A H08A H 0 0 N N N 34.304 72.622 10.493 1.181 -2.139 -1.516 H08A RF3 35 RF3 H11 H11 H 0 1 N N N 32.245 70.445 10.666 0.355 0.738 -0.911 H11 RF3 36 RF3 H11A H11A H 0 0 N N N 34.055 70.329 10.597 -0.424 -0.370 -2.066 H11A RF3 37 RF3 H14 H14 H 0 1 N N N 34.191 71.463 12.780 -0.971 -1.915 -0.201 H14 RF3 38 RF3 H28 H28 H 0 1 N N N 32.519 65.063 14.763 -5.995 2.512 0.335 H28 RF3 39 RF3 H30 H30 H 0 1 N N N 32.400 62.943 13.476 -8.475 2.004 0.123 H30 RF3 40 RF3 H32 H32 H 0 1 N N N 32.843 63.171 10.973 -9.011 -0.436 -0.331 H32 RF3 41 # 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 RF3 C38 C40 SING Y N 1 RF3 C01 C40 DOUB Y N 2 RF3 C40 H40 SING N N 3 RF3 C36 C38 DOUB Y N 4 RF3 C38 H38 SING N N 5 RF3 S35 C36 SING Y N 6 RF3 C36 H36 SING N N 7 RF3 S35 C01 SING Y N 8 RF3 C01 C02 SING N N 9 RF3 C05 C02 SING N N 10 RF3 C02 H02 SING N N 11 RF3 C02 H02A SING N N 12 RF3 O07 C05 DOUB N N 13 RF3 C05 N06 SING N N 14 RF3 C08 N06 SING N N 15 RF3 N06 C19 SING N N 16 RF3 C19 C16 SING N N 17 RF3 C19 H19 SING N N 18 RF3 C19 H19A SING N N 19 RF3 C14 C16 SING N N 20 RF3 C16 H16 SING N N 21 RF3 C16 H16A SING N N 22 RF3 C08 C11 SING N N 23 RF3 C08 H08 SING N N 24 RF3 C08 H08A SING N N 25 RF3 C11 C14 SING N N 26 RF3 C11 H11 SING N N 27 RF3 C11 H11A SING N N 28 RF3 C14 C22 SING N N 29 RF3 C14 H14 SING N N 30 RF3 N26 C22 DOUB Y N 31 RF3 C22 O23 SING Y N 32 RF3 N26 C25 SING Y N 33 RF3 O23 N24 SING Y N 34 RF3 C25 N24 DOUB Y N 35 RF3 C27 C25 SING Y N 36 RF3 S34 C27 SING Y N 37 RF3 C27 C28 DOUB Y N 38 RF3 C30 C28 SING Y N 39 RF3 C28 H28 SING N N 40 RF3 C32 C30 DOUB Y N 41 RF3 C30 H30 SING N N 42 RF3 S34 C32 SING Y N 43 RF3 C32 H32 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 RF3 SMILES ACDLabs 10.04 "O=C(N3CCC(c1onc(n1)c2sccc2)CC3)Cc4sccc4" RF3 SMILES_CANONICAL CACTVS 3.341 "O=C(Cc1sccc1)N2CCC(CC2)c3onc(n3)c4sccc4" RF3 SMILES CACTVS 3.341 "O=C(Cc1sccc1)N2CCC(CC2)c3onc(n3)c4sccc4" RF3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)CC(=O)N2CCC(CC2)c3nc(no3)c4cccs4" RF3 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)CC(=O)N2CCC(CC2)c3nc(no3)c4cccs4" RF3 InChI InChI 1.03 "InChI=1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2" RF3 InChIKey InChI 1.03 SJEVDMFUHCVNPM-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 RF3 "SYSTEMATIC NAME" ACDLabs 10.04 "1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine" RF3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-thiophen-2-yl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RF3 "Create component" 2009-02-03 RCSB RF3 "Modify aromatic_flag" 2011-06-04 RCSB RF3 "Modify descriptor" 2011-06-04 RCSB #