data_P93 # _chem_comp.id P93 _chem_comp.name "N-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 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 2017-03-31 _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 194.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P93 _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 5J1U _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 P93 O1 O1 O 0 1 N N N 27.992 13.652 16.812 1.222 -2.115 0.147 O1 P93 1 P93 C5 C1 C 0 1 N N N 28.239 14.045 15.651 1.102 -0.910 0.029 C5 P93 2 P93 N1 N1 N 0 1 N N N 28.936 15.169 15.377 2.197 -0.132 -0.074 N1 P93 3 P93 C9 C2 C 0 1 N N N 29.239 15.526 14.005 2.198 1.336 -0.215 C9 P93 4 P93 C8 C3 C 0 1 N N N 30.221 16.692 14.221 3.580 1.785 0.322 C8 P93 5 P93 C7 C4 C 0 1 N N N 30.429 17.015 15.673 4.497 0.638 -0.180 C7 P93 6 P93 C6 C5 C 0 1 N N N 29.487 16.075 16.409 3.589 -0.604 -0.059 C6 P93 7 P93 N N2 N 0 1 N N N 27.921 13.260 14.636 -0.125 -0.355 -0.003 N P93 8 P93 C4 C6 C 0 1 N N N 27.376 11.959 14.930 -1.316 -1.202 0.103 C4 P93 9 P93 C3 C7 C 0 1 Y N N 27.593 10.988 13.836 -2.552 -0.342 0.040 C3 P93 10 P93 C C8 C 0 1 Y N N 28.063 11.282 12.558 -3.218 0.257 1.134 C P93 11 P93 C2 C9 C 0 1 Y N N 27.361 9.660 13.966 -3.229 0.009 -1.068 C2 P93 12 P93 O O2 O 0 1 Y N N 27.674 9.139 12.710 -4.267 0.779 -0.705 O P93 13 P93 C1 C10 C 0 1 Y N N 28.129 10.091 11.871 -4.263 0.937 0.629 C1 P93 14 P93 H1 H1 H 0 1 N N N 28.339 15.850 13.463 2.088 1.617 -1.262 H1 P93 15 P93 H2 H2 H 0 1 N N N 31.191 16.421 13.778 3.876 2.740 -0.113 H2 P93 16 P93 H3 H3 H 0 1 N N N 31.472 16.829 15.967 4.792 0.805 -1.216 H3 P93 17 P93 H4 H4 H 0 1 N N N 28.678 16.643 16.891 3.794 -1.125 0.876 H4 P93 18 P93 H5 H5 H 0 1 N N N 28.055 13.560 13.692 -0.221 0.606 -0.097 H5 P93 19 P93 H6 H6 H 0 1 N N N 26.294 12.061 15.100 -1.328 -1.916 -0.720 H6 P93 20 P93 H7 H7 H 0 1 N N N 27.856 11.574 15.842 -1.295 -1.740 1.051 H7 P93 21 P93 H8 H8 H 0 1 N N N 28.326 12.258 12.178 -2.942 0.181 2.175 H8 P93 22 P93 H9 H9 H 0 1 N N N 27.014 9.128 14.839 -2.979 -0.280 -2.078 H9 P93 23 P93 H10 H10 H 0 1 N N N 28.477 9.947 10.859 -4.979 1.510 1.199 H10 P93 24 P93 H11 H11 H 0 1 N N N 29.712 14.693 13.465 1.398 1.775 0.382 H11 P93 25 P93 H12 H12 H 0 1 N N N 29.824 17.585 13.716 3.579 1.837 1.410 H12 P93 26 P93 H13 H13 H 0 1 N N N 30.171 18.064 15.879 5.373 0.537 0.461 H13 P93 27 P93 H14 H14 H 0 1 N N N 30.036 15.501 17.170 3.763 -1.271 -0.903 H14 P93 28 # 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 P93 C1 C DOUB Y N 1 P93 C1 O SING Y N 2 P93 C C3 SING Y N 3 P93 O C2 SING Y N 4 P93 C3 C2 DOUB Y N 5 P93 C3 C4 SING N N 6 P93 C9 C8 SING N N 7 P93 C9 N1 SING N N 8 P93 C8 C7 SING N N 9 P93 N C4 SING N N 10 P93 N C5 SING N N 11 P93 N1 C5 SING N N 12 P93 N1 C6 SING N N 13 P93 C5 O1 DOUB N N 14 P93 C7 C6 SING N N 15 P93 C9 H1 SING N N 16 P93 C8 H2 SING N N 17 P93 C7 H3 SING N N 18 P93 C6 H4 SING N N 19 P93 N H5 SING N N 20 P93 C4 H6 SING N N 21 P93 C4 H7 SING N N 22 P93 C H8 SING N N 23 P93 C2 H9 SING N N 24 P93 C1 H10 SING N N 25 P93 C9 H11 SING N N 26 P93 C8 H12 SING N N 27 P93 C7 H13 SING N N 28 P93 C6 H14 SING N N 29 # 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 P93 SMILES ACDLabs 12.01 "O=C(N1CCCC1)NCc2cocc2" P93 InChI InChI 1.03 "InChI=1S/C10H14N2O2/c13-10(12-4-1-2-5-12)11-7-9-3-6-14-8-9/h3,6,8H,1-2,4-5,7H2,(H,11,13)" P93 InChIKey InChI 1.03 ONGBBTQZWYAQQB-UHFFFAOYSA-N P93 SMILES_CANONICAL CACTVS 3.385 "O=C(NCc1cocc1)N2CCCC2" P93 SMILES CACTVS 3.385 "O=C(NCc1cocc1)N2CCCC2" P93 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cocc1CNC(=O)N2CCCC2" P93 SMILES "OpenEye OEToolkits" 2.0.4 "c1cocc1CNC(=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 P93 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide" P93 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(furan-3-ylmethyl)pyrrolidine-1-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 P93 "Create component" 2016-03-30 EBI P93 "Initial release" 2017-04-05 RCSB #