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 
# 
