data_TEA
# 
_chem_comp.id                                    TEA 
_chem_comp.name                                  "TRIETHYLAMMONIUM ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C6 H16 N" 
_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                    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                        102.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TEA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1BD1 
_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 
TEA N    N    N 1 1 N N N -1.533 -2.467 -9.042  0.360  -0.046 -2.083 N    TEA 1  
TEA C11  C11  C 0 1 N N N -0.053 -2.837 -9.282  0.763  -0.392 -0.678 C11  TEA 2  
TEA C12  C12  C 0 1 N N N ?      ?      ?       2.114  0.221  -0.381 C12  TEA 3  
TEA C21  C21  C 0 1 N N N -2.558 -3.589 -9.375  0.182  1.434  -2.267 C21  TEA 4  
TEA C22  C22  C 0 1 N N N ?      ?      ?       -0.837 1.942  -1.270 C22  TEA 5  
TEA C31  C31  C 0 1 N N N -1.856 -1.876 -7.639  1.301  -0.629 -3.098 C31  TEA 6  
TEA C32  C32  C 0 1 N N N -3.433 -1.519 -7.586  1.371  -2.129 -2.908 C32  TEA 7  
TEA HN   HN   H 0 1 N N N -1.651 -1.719 -9.726  -0.559 -0.479 -2.245 HN   TEA 8  
TEA H111 1H11 H 0 0 N N N 0.318  -3.816 -9.664  -0.014 -0.001 -0.015 H111 TEA 9  
TEA H112 2H11 H 0 0 N N N 0.596  -2.427 -10.090 0.791  -1.483 -0.611 H112 TEA 10 
TEA H121 1H12 H 0 0 N N N 1.068  -0.267 -0.173  2.424  -0.023 0.640  H121 TEA 11 
TEA H122 2H12 H 0 0 N N N -0.371 0.979  0.382   2.879  -0.157 -1.067 H122 TEA 12 
TEA H123 3H12 H 0 0 N N N -0.649 -0.409 0.808   2.082  1.312  -0.474 H123 TEA 13 
TEA H211 1H21 H 0 0 N N N -3.466 -3.746 -10.002 1.161  1.897  -2.116 H211 TEA 14 
TEA H212 2H21 H 0 0 N N N -2.604 -4.556 -9.927  -0.148 1.592  -3.298 H212 TEA 15 
TEA H221 1H22 H 0 0 N N N -0.734 -0.804 -0.238  -0.980 3.020  -1.392 H221 TEA 16 
TEA H222 2H22 H 0 0 N N N 0.908  0.157  0.627   -1.807 1.453  -1.412 H222 TEA 17 
TEA H223 3H22 H 0 0 N N N 0.046  0.967  0.552   -0.510 1.757  -0.242 H223 TEA 18 
TEA H311 1H31 H 0 0 N N N -1.540 -2.548 -6.807  0.914  -0.364 -4.085 H311 TEA 19 
TEA H312 2H31 H 0 0 N N N -1.210 -1.004 -7.382  2.275  -0.156 -2.942 H312 TEA 20 
TEA H321 1H32 H 0 0 N N N -3.664 -1.095 -6.580  2.055  -2.571 -3.640 H321 TEA 21 
TEA H322 2H32 H 0 0 N N N -3.748 -0.846 -8.417  1.735  -2.385 -1.907 H322 TEA 22 
TEA H323 3H32 H 0 0 N N N -4.078 -2.391 -7.842  0.387  -2.591 -3.042 H323 TEA 23 
# 
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 
TEA N   C11  SING N N 1  
TEA N   C21  SING N N 2  
TEA N   C31  SING N N 3  
TEA N   HN   SING N N 4  
TEA C11 C12  SING N N 5  
TEA C11 H111 SING N N 6  
TEA C11 H112 SING N N 7  
TEA C12 H121 SING N N 8  
TEA C12 H122 SING N N 9  
TEA C12 H123 SING N N 10 
TEA C21 C22  SING N N 11 
TEA C21 H211 SING N N 12 
TEA C21 H212 SING N N 13 
TEA C22 H221 SING N N 14 
TEA C22 H222 SING N N 15 
TEA C22 H223 SING N N 16 
TEA C31 C32  SING N N 17 
TEA C31 H311 SING N N 18 
TEA C31 H312 SING N N 19 
TEA C32 H321 SING N N 20 
TEA C32 H322 SING N N 21 
TEA C32 H323 SING N N 22 
# 
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 
TEA SMILES           ACDLabs              10.04 "CC[NH+](CC)CC"                                   
TEA SMILES_CANONICAL CACTVS               3.341 "CC[NH+](CC)CC"                                   
TEA SMILES           CACTVS               3.341 "CC[NH+](CC)CC"                                   
TEA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[NH+](CC)CC"                                   
TEA SMILES           "OpenEye OEToolkits" 1.5.0 "CC[NH+](CC)CC"                                   
TEA InChI            InChI                1.03  "InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3/p+1" 
TEA InChIKey         InChI                1.03  ZMANZCXQSJIPKH-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 
TEA "SYSTEMATIC NAME" ACDLabs              10.04 N,N-diethylethanaminium 
TEA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 triethylazanium         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TEA "Create component"  1999-07-08 RCSB 
TEA "Modify descriptor" 2011-06-04 RCSB 
# 
