data_PBE # _chem_comp.id PBE _chem_comp.name 1,1-DIMETHYL-PROLINIUM _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PROLINE BETAINE" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2000-04-20 _chem_comp.pdbx_modified_date 2023-11-03 _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 144.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PBE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1R9Q _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 PBE N N N 1 1 N N N Y Y N 26.536 23.085 73.309 -0.764 0.678 0.037 N PBE 1 PBE CD CD C 0 1 N N N N N N 27.208 21.909 73.873 -1.859 -0.005 -0.685 CD PBE 2 PBE CA CA C 0 1 N N S Y N N 25.199 22.592 73.243 0.136 -0.345 0.599 CA PBE 3 PBE CB CB C 0 1 N N N N N N 25.231 21.235 72.655 -0.447 -1.723 0.227 CB PBE 4 PBE CG CG C 0 1 N N N N N N 26.537 20.698 73.255 -1.943 -1.410 -0.037 CG PBE 5 PBE CE CE C 0 1 N N N N N N 26.734 24.254 74.184 -0.018 1.535 -0.894 CE PBE 6 PBE CF CF C 0 1 N N N N N N 27.153 23.387 72.007 -1.323 1.495 1.122 CF PBE 7 PBE C C C 0 1 N N N Y N Y 24.247 22.742 74.174 1.516 -0.197 0.012 C PBE 8 PBE O O O 0 1 N N N Y N Y 24.492 22.362 75.307 1.666 -0.193 -1.187 O PBE 9 PBE OXT OXT O 0 1 N Y N Y N Y 23.122 23.154 73.943 2.579 -0.071 0.822 OXT PBE 10 PBE HD1 1HD H 0 1 N N N N N N 27.128 21.892 74.970 -2.797 0.532 -0.548 HD1 PBE 11 PBE HD2 2HD H 0 1 N N N N N N 28.280 21.923 73.628 -1.620 -0.090 -1.745 HD2 PBE 12 PBE HA HA H 0 1 N N N Y N N 24.762 23.401 72.639 0.181 -0.242 1.683 HA PBE 13 PBE HB1 1HB H 0 1 N N N N N N 25.195 21.216 71.556 -0.340 -2.424 1.056 HB1 PBE 14 PBE HB2 2HB H 0 1 N N N N N N 24.357 20.631 72.940 0.030 -2.113 -0.672 HB2 PBE 15 PBE HG1 1HG H 0 1 N N N N N N 26.355 19.905 73.995 -2.506 -1.377 0.896 HG1 PBE 16 PBE HG2 2HG H 0 1 N N N N N N 27.173 20.248 72.478 -2.377 -2.133 -0.728 HG2 PBE 17 PBE HE1 1HE H 0 1 N N N N N N 25.893 24.952 74.059 0.891 1.892 -0.410 HE1 PBE 18 PBE HE2 2HE H 0 1 N N N N N N 27.673 24.759 73.914 0.244 0.963 -1.784 HE2 PBE 19 PBE HE3 3HE H 0 1 N N N N N N 26.783 23.924 75.232 -0.636 2.387 -1.179 HE3 PBE 20 PBE HF1 1HF H 0 1 N N N N N N 27.854 22.583 71.738 -1.985 2.253 0.703 HF1 PBE 21 PBE HF2 2HF H 0 1 N N N N N N 27.696 24.341 72.071 -1.885 0.858 1.804 HF2 PBE 22 PBE HF3 3HF H 0 1 N N N N N N 26.370 23.462 71.238 -0.512 1.981 1.665 HF3 PBE 23 PBE HXT HXT H 0 1 N Y N Y N Y 22.598 23.105 74.734 3.465 0.024 0.445 HXT PBE 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 PBE N CD SING N N 1 PBE N CA SING N N 2 PBE N CE SING N N 3 PBE N CF SING N N 4 PBE CD CG SING N N 5 PBE CD HD1 SING N N 6 PBE CD HD2 SING N N 7 PBE CA CB SING N N 8 PBE CA C SING N N 9 PBE CA HA SING N N 10 PBE CB CG SING N N 11 PBE CB HB1 SING N N 12 PBE CB HB2 SING N N 13 PBE CG HG1 SING N N 14 PBE CG HG2 SING N N 15 PBE CE HE1 SING N N 16 PBE CE HE2 SING N N 17 PBE CE HE3 SING N N 18 PBE CF HF1 SING N N 19 PBE CF HF2 SING N N 20 PBE CF HF3 SING N N 21 PBE C O DOUB N N 22 PBE C OXT SING N N 23 PBE OXT HXT 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 PBE SMILES ACDLabs 10.04 "O=C(O)C1[N+](C)(C)CCC1" PBE SMILES_CANONICAL CACTVS 3.341 "C[N+]1(C)CCC[C@H]1C(O)=O" PBE SMILES CACTVS 3.341 "C[N+]1(C)CCC[CH]1C(O)=O" PBE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N+]1(CCC[C@H]1C(=O)O)C" PBE SMILES "OpenEye OEToolkits" 1.5.0 "C[N+]1(CCCC1C(=O)O)C" PBE InChI InChI 1.03 "InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1" PBE InChIKey InChI 1.03 CMUNUTVVOOHQPW-LURJTMIESA-O # 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 PBE "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-carboxy-1,1-dimethylpyrrolidinium" PBE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PBE "Create component" 2000-04-20 RCSB PBE "Modify descriptor" 2011-06-04 RCSB PBE "Modify synonyms" 2020-06-05 PDBE PBE "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PBE _pdbx_chem_comp_synonyms.name "PROLINE BETAINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #