data_6C8 # _chem_comp.id 6C8 _chem_comp.name "(2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-09 _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 191.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6C8 _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 5IPA _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 6C8 O1 O1 O 0 1 N N N 32.983 23.913 16.576 -1.157 -2.096 -0.065 O1 6C8 1 6C8 C6 C1 C 0 1 N N N 33.981 23.216 16.532 -1.115 -0.881 0.008 C6 6C8 2 6C8 N N1 N 0 1 N N N 35.073 23.670 15.876 -2.259 -0.170 0.075 N 6C8 3 6C8 C10 C2 C 0 1 N N N 36.386 23.002 15.921 -3.618 -0.731 0.070 C10 6C8 4 6C8 C9 C3 C 0 1 N N N 37.284 23.909 15.014 -4.603 0.455 0.136 C9 6C8 5 6C8 C8 C4 C 0 1 N N N 36.345 24.874 14.284 -3.756 1.641 -0.395 C8 6C8 6 6C8 C7 C5 C 0 1 N N N 34.985 24.859 15.046 -2.353 1.297 0.173 C7 6C8 7 6C8 C5 C6 C 0 1 N N N 33.949 21.829 17.111 0.136 -0.215 0.028 C5 6C8 8 6C8 C4 C7 C 0 1 N N N 32.962 21.497 17.912 1.282 -0.927 -0.034 C4 6C8 9 6C8 C3 C8 C 0 1 Y N N 32.840 20.145 18.442 2.578 -0.237 -0.014 C3 6C8 10 6C8 C C9 C 0 1 Y N N 33.707 19.096 18.228 3.914 -0.850 -0.078 C 6C8 11 6C8 C2 C10 C 0 1 Y N N 31.627 19.790 18.962 2.796 1.110 0.064 C2 6C8 12 6C8 O O2 O 0 1 Y N N 31.865 18.468 19.276 4.116 1.324 0.055 O 6C8 13 6C8 C1 C11 C 0 1 Y N N 33.141 17.993 18.809 4.789 0.166 -0.029 C1 6C8 14 6C8 H1 H1 H 0 1 N N N 36.322 21.981 15.517 -3.781 -1.298 -0.846 H1 6C8 15 6C8 H2 H2 H 0 1 N N N 36.774 22.966 16.949 -3.755 -1.379 0.936 H2 6C8 16 6C8 H3 H3 H 0 1 N N N 37.833 23.292 14.287 -5.464 0.277 -0.507 H3 6C8 17 6C8 H4 H4 H 0 1 N N N 38.000 24.472 15.632 -4.921 0.634 1.163 H4 6C8 18 6C8 H5 H5 H 0 1 N N N 36.769 25.889 14.290 -3.746 1.656 -1.485 H5 6C8 19 6C8 H6 H6 H 0 1 N N N 36.199 24.544 13.245 -4.116 2.588 0.005 H6 6C8 20 6C8 H7 H7 H 0 1 N N N 34.871 25.762 15.664 -2.275 1.620 1.211 H7 6C8 21 6C8 H8 H8 H 0 1 N N N 34.142 24.786 14.343 -1.575 1.765 -0.430 H8 6C8 22 6C8 H9 H9 H 0 1 N N N 34.725 21.117 16.872 0.173 0.863 0.092 H9 6C8 23 6C8 H10 H10 H 0 1 N N N 32.227 22.240 18.183 1.245 -2.005 -0.099 H10 6C8 24 6C8 H11 H11 H 0 1 N N N 34.650 19.136 17.704 4.143 -1.903 -0.151 H11 6C8 25 6C8 H12 H12 H 0 1 N N N 30.732 20.380 19.091 2.033 1.872 0.121 H12 6C8 26 6C8 H13 H13 H 0 1 N N N 33.555 16.999 18.896 5.864 0.067 -0.056 H13 6C8 27 # 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 6C8 C8 C9 SING N N 1 6C8 C8 C7 SING N N 2 6C8 C9 C10 SING N N 3 6C8 C7 N SING N N 4 6C8 N C10 SING N N 5 6C8 N C6 SING N N 6 6C8 C6 O1 DOUB N N 7 6C8 C6 C5 SING N N 8 6C8 C5 C4 DOUB N E 9 6C8 C4 C3 SING N N 10 6C8 C C3 SING Y N 11 6C8 C C1 DOUB Y N 12 6C8 C3 C2 DOUB Y N 13 6C8 C1 O SING Y N 14 6C8 C2 O SING Y N 15 6C8 C10 H1 SING N N 16 6C8 C10 H2 SING N N 17 6C8 C9 H3 SING N N 18 6C8 C9 H4 SING N N 19 6C8 C8 H5 SING N N 20 6C8 C8 H6 SING N N 21 6C8 C7 H7 SING N N 22 6C8 C7 H8 SING N N 23 6C8 C5 H9 SING N N 24 6C8 C4 H10 SING N N 25 6C8 C H11 SING N N 26 6C8 C2 H12 SING N N 27 6C8 C1 H13 SING N N 28 # 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 6C8 SMILES ACDLabs 12.01 "O=C(\C=C\c1cocc1)N2CCCC2" 6C8 InChI InChI 1.03 "InChI=1S/C11H13NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h3-5,8-9H,1-2,6-7H2/b4-3+" 6C8 InChIKey InChI 1.03 GAMDFDCJGGCXFH-ONEGZZNKSA-N 6C8 SMILES_CANONICAL CACTVS 3.385 "O=C(\C=C\c1cocc1)N2CCCC2" 6C8 SMILES CACTVS 3.385 "O=C(C=Cc1cocc1)N2CCCC2" 6C8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cocc1/C=C/C(=O)N2CCCC2" 6C8 SMILES "OpenEye OEToolkits" 2.0.4 "c1cocc1C=CC(=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 6C8 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one" 6C8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(~{E})-3-(furan-3-yl)-1-pyrrolidin-1-yl-prop-2-en-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 6C8 "Create component" 2016-03-09 EBI 6C8 "Initial release" 2017-03-29 RCSB #