data_REE
# 
_chem_comp.id                                    REE 
_chem_comp.name                                  "2-(2-carboxyethyl)-1,1,1-trimethyldiazanium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H15 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2010-05-03 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        147.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     REE 
_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        3MS5 
_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.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 
REE C1  C1  C 0 1 N N N 21.478 27.290 88.070 -2.689 0.025  -0.004 C1  REE 1  
REE N1  N1  N 0 1 N N N 21.849 30.556 87.977 0.990  -0.810 -0.028 N1  REE 2  
REE O1  O1  O 0 1 N N N 22.725 27.292 88.006 -2.578 1.227  0.033  O1  REE 3  
REE C2  C2  C 0 1 N N N 20.703 28.442 87.442 -1.458 -0.845 -0.027 C2  REE 4  
REE N2  N2  N 1 1 N N N 22.466 31.807 87.596 2.200  -0.002 -0.007 N2  REE 5  
REE O2  O2  O 0 1 N N N 20.764 26.320 88.450 -3.908 -0.537 -0.018 O2  REE 6  
REE C3  C3  C 0 1 N N N 21.461 29.658 86.908 -0.209 0.038  -0.005 C3  REE 7  
REE C4  C4  C 0 1 N N N 22.640 32.573 88.855 2.223  0.814  1.214  C4  REE 8  
REE C5  C5  C 0 1 N N N 23.832 31.559 87.047 3.376  -0.882 -0.031 C5  REE 9  
REE C6  C6  C 0 1 N N N 21.688 32.562 86.608 2.221  0.877  -1.184 C6  REE 10 
REE HN1 HN1 H 0 1 N N N 21.018 30.783 88.484 0.982  -1.468 0.736  HN1 REE 11 
REE H2  H2  H 0 1 N N N 20.160 28.017 86.585 -1.458 -1.498 0.846  H2  REE 12 
REE H2A H2A H 0 1 N N N 20.027 28.820 88.223 -1.459 -1.451 -0.933 H2A REE 13 
REE HO2 HO2 H 0 1 N N N 21.322 25.587 88.681 -4.667 0.062  0.003  HO2 REE 14 
REE H3  H3  H 0 1 N N N 20.810 30.202 86.208 -0.209 0.644  0.901  H3  REE 15 
REE H3A H3A H 0 1 N N N 22.368 29.311 86.391 -0.210 0.691  -0.878 H3A REE 16 
REE H4  H4  H 0 1 N N N 23.108 33.543 88.633 2.207  0.161  2.087  H4  REE 17 
REE H4A H4A H 0 1 N N N 21.658 32.739 89.322 3.129  1.419  1.229  H4A REE 18 
REE H4B H4B H 0 1 N N N 23.283 32.005 89.544 1.350  1.466  1.232  H4B REE 19 
REE H5  H5  H 0 1 N N N 24.292 32.516 86.761 3.359  -1.487 -0.938 H5  REE 20 
REE H5A H5A H 0 1 N N N 24.451 31.069 87.813 4.282  -0.276 -0.016 H5A REE 21 
REE H5B H5B H 0 1 N N N 23.759 30.908 86.163 3.360  -1.534 0.842  H5B REE 22 
REE H6  H6  H 0 1 N N N 22.213 33.498 86.365 1.348  1.529  -1.166 H6  REE 23 
REE H6A H6A H 0 1 N N N 21.571 31.959 85.695 3.128  1.482  -1.169 H6A REE 24 
REE H6B H6B H 0 1 N N N 20.696 32.795 87.023 2.204  0.271  -2.090 H6B REE 25 
# 
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 
REE C2 C1  SING N N 1  
REE O1 C1  DOUB N N 2  
REE C1 O2  SING N N 3  
REE C3 N1  SING N N 4  
REE N2 N1  SING N N 5  
REE N1 HN1 SING N N 6  
REE C3 C2  SING N N 7  
REE C2 H2  SING N N 8  
REE C2 H2A SING N N 9  
REE C6 N2  SING N N 10 
REE C5 N2  SING N N 11 
REE N2 C4  SING N N 12 
REE O2 HO2 SING N N 13 
REE C3 H3  SING N N 14 
REE C3 H3A SING N N 15 
REE C4 H4  SING N N 16 
REE C4 H4A SING N N 17 
REE C4 H4B SING N N 18 
REE C5 H5  SING N N 19 
REE C5 H5A SING N N 20 
REE C5 H5B SING N N 21 
REE C6 H6  SING N N 22 
REE C6 H6A SING N N 23 
REE C6 H6B 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 
REE SMILES           ACDLabs              12.01 "O=C(O)CCN[N+](C)(C)C"                                         
REE SMILES_CANONICAL CACTVS               3.370 "C[N+](C)(C)NCCC(O)=O"                                         
REE SMILES           CACTVS               3.370 "C[N+](C)(C)NCCC(O)=O"                                         
REE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[N+](C)(C)NCCC(=O)O"                                         
REE SMILES           "OpenEye OEToolkits" 1.7.0 "C[N+](C)(C)NCCC(=O)O"                                         
REE InChI            InChI                1.03  "InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3/p+1" 
REE InChIKey         InChI                1.03  PVBQYTCFVWZSJK-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 
REE "SYSTEMATIC NAME" ACDLabs              12.01 "2-(2-carboxyethyl)-1,1,1-trimethylhydrazinium" 
REE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2-carboxyethylamino)-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 
REE "Create component"  2010-05-03 RCSB 
REE "Modify descriptor" 2011-06-04 RCSB 
# 
