data_6FG # _chem_comp.id 6FG _chem_comp.name "3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-30 _chem_comp.pdbx_modified_date 2017-03-24 _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 193.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6FG _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 5J1R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6FG O1 O1 O 0 1 N N N 28.465 14.275 16.529 1.141 -2.004 0.148 O1 6FG 1 6FG C6 C1 C 0 1 N N N 29.020 14.576 15.459 1.136 -0.798 0.021 C6 6FG 2 6FG N N1 N 0 1 N N N 29.725 15.777 15.301 2.299 -0.125 -0.075 N 6FG 3 6FG C10 C2 C 0 1 N N N 30.198 16.630 16.404 3.641 -0.725 -0.042 C10 6FG 4 6FG C9 C3 C 0 1 N N N 31.083 17.707 15.792 4.661 0.427 -0.159 C9 6FG 5 6FG C8 C4 C 0 1 N N N 30.941 17.430 14.326 3.848 1.661 0.317 C8 6FG 6 6FG C7 C5 C 0 1 N N N 30.053 16.228 14.000 2.437 1.333 -0.239 C7 6FG 7 6FG C5 C6 C 0 1 N N N 28.931 13.530 14.393 -0.173 -0.053 -0.035 C5 6FG 8 6FG C4 C7 C 0 1 N N N 28.261 12.347 15.060 -1.331 -1.045 0.089 C4 6FG 9 6FG C3 C8 C 0 1 Y N N 28.244 11.324 14.045 -2.639 -0.299 0.033 C3 6FG 10 6FG C C9 C 0 1 Y N N 27.809 10.045 14.236 -3.390 -0.002 -1.128 C 6FG 11 6FG C2 C10 C 0 1 Y N N 28.683 11.564 12.747 -3.320 0.205 1.077 C2 6FG 12 6FG O O2 O 0 1 Y N N 28.468 10.351 12.138 -4.437 0.789 0.614 O 6FG 13 6FG C1 C11 C 0 1 Y N N 27.938 9.411 13.017 -4.482 0.672 -0.723 C1 6FG 14 6FG H1 H1 H 0 1 N N N 29.342 17.092 16.917 3.787 -1.255 0.900 H1 6FG 15 6FG H2 H2 H 0 1 N N N 32.128 17.600 16.120 5.516 0.254 0.495 H2 6FG 16 6FG H3 H3 H 0 1 N N N 31.942 17.242 13.912 3.838 1.726 1.405 H3 6FG 17 6FG H4 H4 H 0 1 N N N 29.156 16.528 13.438 2.370 1.611 -1.291 H4 6FG 18 6FG H5 H5 H 0 1 N N N 29.935 13.255 14.036 -0.219 0.664 0.785 H5 6FG 19 6FG H6 H6 H 0 1 N N N 28.327 13.890 13.547 -0.249 0.477 -0.985 H6 6FG 20 6FG H7 H7 H 0 1 N N N 27.238 12.604 15.371 -1.285 -1.761 -0.732 H7 6FG 21 6FG H8 H8 H 0 1 N N N 28.838 12.016 15.936 -1.255 -1.575 1.038 H8 6FG 22 6FG H9 H9 H 0 1 N N N 27.439 9.616 15.155 -3.136 -0.264 -2.144 H9 6FG 23 6FG H10 H10 H 0 1 N N N 29.089 12.472 12.326 -3.020 0.149 2.113 H10 6FG 24 6FG H11 H11 H 0 1 N N N 27.679 8.387 12.790 -5.266 1.048 -1.364 H11 6FG 25 6FG H12 H12 H 0 1 N N N 30.776 16.031 17.123 3.760 -1.415 -0.877 H12 6FG 26 6FG H13 H13 H 0 1 N N N 30.720 18.714 16.046 4.986 0.551 -1.192 H13 6FG 27 6FG H14 H14 H 0 1 N N N 30.507 18.320 13.847 4.237 2.579 -0.124 H14 6FG 28 6FG H15 H15 H 0 1 N N N 30.602 15.462 13.433 1.672 1.850 0.340 H15 6FG 29 # 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 6FG O C2 SING Y N 1 6FG O C1 SING Y N 2 6FG C2 C3 DOUB Y N 3 6FG C1 C DOUB Y N 4 6FG C7 C8 SING N N 5 6FG C7 N SING N N 6 6FG C3 C SING Y N 7 6FG C3 C4 SING N N 8 6FG C8 C9 SING N N 9 6FG C5 C4 SING N N 10 6FG C5 C6 SING N N 11 6FG N C6 SING N N 12 6FG N C10 SING N N 13 6FG C6 O1 DOUB N N 14 6FG C9 C10 SING N N 15 6FG C10 H1 SING N N 16 6FG C9 H2 SING N N 17 6FG C8 H3 SING N N 18 6FG C7 H4 SING N N 19 6FG C5 H5 SING N N 20 6FG C5 H6 SING N N 21 6FG C4 H7 SING N N 22 6FG C4 H8 SING N N 23 6FG C H9 SING N N 24 6FG C2 H10 SING N N 25 6FG C1 H11 SING N N 26 6FG C10 H12 SING N N 27 6FG C9 H13 SING N N 28 6FG C8 H14 SING N N 29 6FG C7 H15 SING N N 30 # 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 6FG SMILES ACDLabs 12.01 "O=C(N1CCCC1)CCc2ccoc2" 6FG InChI InChI 1.03 "InChI=1S/C11H15NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h5,8-9H,1-4,6-7H2" 6FG InChIKey InChI 1.03 SGKPSOSDSZDXFD-UHFFFAOYSA-N 6FG SMILES_CANONICAL CACTVS 3.385 "O=C(CCc1cocc1)N2CCCC2" 6FG SMILES CACTVS 3.385 "O=C(CCc1cocc1)N2CCCC2" 6FG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cocc1CCC(=O)N2CCCC2" 6FG SMILES "OpenEye OEToolkits" 2.0.4 "c1cocc1CCC(=O)N2CCCC2" # 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 6FG "SYSTEMATIC NAME" ACDLabs 12.01 "3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one" 6FG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-(furan-3-yl)-1-pyrrolidin-1-yl-propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6FG "Create component" 2016-03-30 EBI 6FG "Initial release" 2017-03-29 RCSB #