data_49F # _chem_comp.id 49F _chem_comp.name "(2S)-2-(2-methoxyethyl)pyrrolidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-17 _chem_comp.pdbx_modified_date 2015-12-18 _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 129.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49F _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 4Y32 _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 49F CAC C1 C 0 1 N N N 6.048 9.272 5.051 1.973 -1.199 -0.211 CAC 49F 1 49F CAD C2 C 0 1 N N N 6.467 10.989 4.678 3.027 -0.308 0.486 CAD 49F 2 49F CAE C3 C 0 1 N N N 7.430 10.681 5.365 2.653 1.115 0.001 CAE 49F 3 49F NAA N1 N 0 1 N N N 7.030 10.293 6.717 1.168 1.085 -0.030 NAA 49F 4 49F CAB C4 C 0 1 N N S 5.982 9.328 6.530 0.803 -0.254 -0.542 CAB 49F 5 49F CAF C5 C 0 1 N N N 5.734 8.662 7.914 -0.473 -0.744 0.145 CAF 49F 6 49F CAG C6 C 0 1 N N N 6.758 7.500 8.034 -1.653 0.127 -0.289 CAG 49F 7 49F OAH O1 O 0 1 N N N 6.667 6.722 9.251 -2.845 -0.331 0.353 OAH 49F 8 49F CAI C7 C 0 1 N N N 6.067 7.405 10.349 -4.013 0.419 0.014 CAI 49F 9 49F H2 H2 H 0 1 N N N 6.829 8.579 4.705 2.385 -1.626 -1.126 H2 49F 10 49F H3 H3 H 0 1 N N N 5.081 8.985 4.612 1.642 -1.990 0.461 H3 49F 11 49F H5 H5 H 0 1 N N N 5.797 11.755 5.095 2.938 -0.382 1.570 H5 49F 12 49F H6 H6 H 0 1 N N N 6.676 11.220 3.623 4.033 -0.574 0.161 H6 49F 13 49F H7 H7 H 0 1 N N N 7.950 9.835 4.891 3.008 1.868 0.706 H7 49F 14 49F H8 H8 H 0 1 N N N 8.112 11.542 5.429 3.055 1.300 -0.995 H8 49F 15 49F H9 H9 H 0 1 N N N 7.800 9.886 7.208 0.784 1.237 0.891 H9 49F 16 49F H11 H11 H 0 1 N N N 5.144 10.038 6.589 0.654 -0.211 -1.621 H11 49F 17 49F H12 H12 H 0 1 N N N 5.892 9.393 8.721 -0.663 -1.780 -0.138 H12 49F 18 49F H13 H13 H 0 1 N N N 4.707 8.271 7.969 -0.352 -0.679 1.226 H13 49F 19 49F H14 H14 H 0 1 N N N 6.603 6.820 7.183 -1.464 1.163 -0.006 H14 49F 20 49F H15 H15 H 0 1 N N N 7.769 7.930 7.980 -1.775 0.062 -1.370 H15 49F 21 49F H16 H16 H 0 1 N N N 6.041 6.740 11.225 -3.872 1.461 0.303 H16 49F 22 49F H17 H17 H 0 1 N N N 6.656 8.303 10.588 -4.183 0.360 -1.061 H17 49F 23 49F H18 H18 H 0 1 N N N 5.041 7.699 10.081 -4.874 0.009 0.541 H18 49F 24 # 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 49F CAC CAB SING N N 1 49F CAD CAE SING N N 2 49F CAE NAA SING N N 3 49F NAA CAB SING N N 4 49F CAB CAF SING N N 5 49F CAF CAG SING N N 6 49F CAG OAH SING N N 7 49F OAH CAI SING N N 8 49F CAC CAD SING N N 9 49F CAC H2 SING N N 10 49F CAC H3 SING N N 11 49F CAD H5 SING N N 12 49F CAD H6 SING N N 13 49F CAE H7 SING N N 14 49F CAE H8 SING N N 15 49F NAA H9 SING N N 16 49F CAB H11 SING N N 17 49F CAF H12 SING N N 18 49F CAF H13 SING N N 19 49F CAG H14 SING N N 20 49F CAG H15 SING N N 21 49F CAI H16 SING N N 22 49F CAI H17 SING N N 23 49F CAI H18 SING N N 24 # 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 49F SMILES ACDLabs 12.01 "O(C)CCC1NCCC1" 49F InChI InChI 1.03 InChI=1S/C7H15NO/c1-9-6-4-7-3-2-5-8-7/h7-8H,2-6H2,1H3/t7-/m0/s1 49F InChIKey InChI 1.03 XSVHOPJZMMLWKO-ZETCQYMHSA-N 49F SMILES_CANONICAL CACTVS 3.385 "COCC[C@@H]1CCCN1" 49F SMILES CACTVS 3.385 "COCC[CH]1CCCN1" 49F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COCC[C@@H]1CCCN1" 49F SMILES "OpenEye OEToolkits" 1.9.2 COCCC1CCCN1 # 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 49F "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-(2-methoxyethyl)pyrrolidine" 49F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-(2-methoxyethyl)pyrrolidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 49F "Create component" 2015-02-17 EBI 49F "Initial release" 2015-12-23 RCSB #