data_BET # _chem_comp.id BET _chem_comp.name "TRIMETHYL GLYCINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H12 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _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 118.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BET _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 1RCI _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 BET N N N 1 1 N N N Y Y N -0.067 36.152 32.976 -1.076 -0.083 0.001 N BET 1 BET CA CA C 0 1 N N N Y N N 0.170 36.639 31.701 0.112 -0.940 -0.113 CA BET 2 BET C C C 0 1 N N N Y N Y 0.391 35.512 30.682 1.354 -0.091 -0.030 C BET 3 BET O O1 O 0 1 N N N Y N Y -0.528 35.278 29.864 1.261 1.114 0.004 O1 BET 4 BET OXT O2 O 0 1 N N N Y N Y 1.573 35.245 30.371 2.563 -0.672 0.006 O2 BET 5 BET C1 C1 C 0 1 N N N N N N -0.208 37.209 33.841 -1.112 0.857 -1.127 C1 BET 6 BET C2 C2 C 0 1 N N N N N N -1.231 35.426 32.969 -1.019 0.668 1.262 C2 BET 7 BET C3 C3 C 0 1 N N N N N N 0.983 35.373 33.374 -2.285 -0.917 -0.018 C3 BET 8 BET HA2 HA1 H 0 1 N N N Y N N -0.645 37.325 31.373 0.114 -1.667 0.699 HA1 BET 9 BET HA3 HA2 H 0 1 N N N Y N N 1.020 37.359 31.696 0.092 -1.463 -1.069 HA2 BET 10 BET HXT HO2 H 0 1 N N N Y N Y 1.709 34.547 29.740 3.360 -0.127 0.059 HO2 BET 11 BET H11 H11 H 0 1 N N N N N N -0.398 36.817 34.867 -0.290 1.566 -1.035 H11 BET 12 BET H12 H12 H 0 1 N N N N N N 0.663 37.903 33.807 -1.013 0.306 -2.062 H12 BET 13 BET H13 H13 H 0 1 N N N N N N -0.993 37.927 33.508 -2.059 1.396 -1.121 H13 BET 14 BET H21 H21 H 0 1 N N N N N N -1.421 35.034 33.995 -1.962 1.193 1.415 H21 BET 15 BET H22 H22 H 0 1 N N N N N N -2.093 36.010 32.571 -0.851 -0.023 2.089 H22 BET 16 BET H23 H23 H 0 1 N N N N N N -1.222 34.617 32.201 -0.204 1.389 1.219 H23 BET 17 BET H31 H31 H 0 1 N N N N N N 0.792 34.981 34.400 -2.328 -1.475 -0.954 H31 BET 18 BET H32 H32 H 0 1 N N N N N N 1.199 34.556 32.646 -2.259 -1.615 0.819 H32 BET 19 BET H33 H33 H 0 1 N N N N N N 1.956 35.912 33.304 -3.167 -0.282 0.066 H33 BET 20 # 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 BET N CA SING N N 1 BET N C1 SING N N 2 BET N C2 SING N N 3 BET N C3 SING N N 4 BET CA C SING N N 5 BET CA HA2 SING N N 6 BET CA HA3 SING N N 7 BET C O DOUB N N 8 BET C OXT SING N N 9 BET OXT HXT SING N N 10 BET C1 H11 SING N N 11 BET C1 H12 SING N N 12 BET C1 H13 SING N N 13 BET C2 H21 SING N N 14 BET C2 H22 SING N N 15 BET C2 H23 SING N N 16 BET C3 H31 SING N N 17 BET C3 H32 SING N N 18 BET C3 H33 SING N N 19 # 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 BET SMILES ACDLabs 10.04 "O=C(O)C[N+](C)(C)C" BET SMILES_CANONICAL CACTVS 3.341 "C[N+](C)(C)CC(O)=O" BET SMILES CACTVS 3.341 "C[N+](C)(C)CC(O)=O" BET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N+](C)(C)CC(=O)O" BET SMILES "OpenEye OEToolkits" 1.5.0 "C[N+](C)(C)CC(=O)O" BET InChI InChI 1.03 "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1" BET InChIKey InChI 1.03 KWIUHFFTVRNATP-UHFFFAOYSA-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 BET "SYSTEMATIC NAME" ACDLabs 10.04 carboxy-N,N,N-trimethylmethanaminium BET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 carboxymethyl-trimethyl-azanium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BET "Create component" 1999-07-08 RCSB BET "Modify descriptor" 2011-06-04 RCSB BET "Modify backbone" 2023-11-03 PDBE #