data_CCE
# 
_chem_comp.id                                    CCE 
_chem_comp.name                                  2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM 
_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                         CARBAMYL-CHOLINE 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2004-01-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                     CCE 
_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        1UV6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
CCE N1   N1   N 1 1 N N N 138.239 125.033 87.569 -1.893 0.116  -0.068 N1   CCE 1  
CCE C2   C2   C 0 1 N N N 138.513 124.823 86.135 -1.213 -0.735 0.917  C2   CCE 2  
CCE C3   C3   C 0 1 N N N 138.525 123.360 85.693 0.191  -1.076 0.414  C3   CCE 3  
CCE O4   O4   O 0 1 N N N 138.837 123.263 84.291 1.006  0.126  0.402  O4   CCE 4  
CCE C5   C5   C 0 1 N N N 137.965 122.531 83.358 2.287  0.066  -0.007 C5   CCE 5  
CCE O7   O7   O 0 1 N N N 138.326 122.461 82.205 2.762  -0.993 -0.366 O7   CCE 6  
CCE C8   C8   C 0 1 N N N 137.035 124.298 88.022 -1.888 -0.551 -1.377 C8   CCE 7  
CCE C9   C9   C 0 1 N N N 139.430 124.635 88.369 -1.191 1.402  -0.171 C9   CCE 8  
CCE C10  C10  C 0 1 N N N 137.967 126.477 87.755 -3.279 0.347  0.358  C10  CCE 9  
CCE N6   N6   N 0 1 N N N 136.836 121.963 83.778 3.043  1.182  -0.019 N6   CCE 10 
CCE H2C1 1H2C H 0 0 N N N 139.468 125.322 85.847 -1.140 -0.205 1.867  H2C1 CCE 11 
CCE H2C2 2H2C H 0 0 N N N 137.795 125.408 85.515 -1.782 -1.654 1.057  H2C2 CCE 12 
CCE H3C1 1H3C H 0 0 N N N 137.569 122.843 85.943 0.644  -1.815 1.075  H3C1 CCE 13 
CCE H3C2 2H3C H 0 0 N N N 139.214 122.743 86.316 0.127  -1.482 -0.596 H3C2 CCE 14 
CCE H8C1 1H8C H 0 0 N N N 136.828 124.457 89.106 -0.860 -0.722 -1.694 H8C1 CCE 15 
CCE H8C2 2H8C H 0 0 N N N 137.111 123.212 87.781 -2.409 -1.505 -1.301 H8C2 CCE 16 
CCE H8C3 3H8C H 0 0 N N N 136.147 124.556 87.399 -2.393 0.081  -2.108 H8C3 CCE 17 
CCE H9C1 1H9C H 0 0 N N N 139.223 124.794 89.453 -1.787 2.095  -0.765 H9C1 CCE 18 
CCE H9C2 2H9C H 0 0 N N N 140.355 125.161 88.036 -1.041 1.815  0.826  H9C2 CCE 19 
CCE H9C3 3H9C H 0 0 N N N 139.753 123.590 88.151 -0.224 1.251  -0.651 H9C3 CCE 20 
CCE H101 1H10 H 0 0 N N N 137.760 126.636 88.839 -3.800 -0.607 0.435  H101 CCE 21 
CCE H102 2H10 H 0 0 N N N 137.153 126.857 87.094 -3.283 0.842  1.330  H102 CCE 22 
CCE H103 3H10 H 0 0 N N N 138.783 127.129 87.366 -3.784 0.979  -0.373 H103 CCE 23 
CCE H6N1 1H6N H 0 0 N N N 136.232 121.456 83.132 2.664  2.028  0.267  H6N1 CCE 24 
CCE H6N2 2H6N H 0 0 N N N 136.532 122.022 84.750 3.967  1.139  -0.314 H6N2 CCE 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 
CCE N1  C2   SING N N 1  
CCE N1  C8   SING N N 2  
CCE N1  C9   SING N N 3  
CCE N1  C10  SING N N 4  
CCE C2  C3   SING N N 5  
CCE C2  H2C1 SING N N 6  
CCE C2  H2C2 SING N N 7  
CCE C3  O4   SING N N 8  
CCE C3  H3C1 SING N N 9  
CCE C3  H3C2 SING N N 10 
CCE O4  C5   SING N N 11 
CCE C5  O7   DOUB N N 12 
CCE C5  N6   SING N N 13 
CCE C8  H8C1 SING N N 14 
CCE C8  H8C2 SING N N 15 
CCE C8  H8C3 SING N N 16 
CCE C9  H9C1 SING N N 17 
CCE C9  H9C2 SING N N 18 
CCE C9  H9C3 SING N N 19 
CCE C10 H101 SING N N 20 
CCE C10 H102 SING N N 21 
CCE C10 H103 SING N N 22 
CCE N6  H6N1 SING N N 23 
CCE N6  H6N2 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 
CCE SMILES           ACDLabs              10.04 O=C(OCC[N+](C)(C)C)N                                                                  
CCE InChI            InChI                1.02b InChI=1/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1/fC6H15N2O2/h7H2/q+1 
CCE InChIKey         InChI                1.02b VPJXQGSRWJZDOB-GGBLTPCRCB                                                             
CCE SMILES_CANONICAL CACTVS               3.341 C[N+](C)(C)CCOC(N)=O                                                                  
CCE SMILES           CACTVS               3.341 C[N+](C)(C)CCOC(N)=O                                                                  
CCE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CCOC(=O)N                                                                  
CCE SMILES           "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CCOC(=O)N                                                                  
# 
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 
CCE "SYSTEMATIC NAME" ACDLabs              10.04 2-(carbamoyloxy)-N,N,N-trimethylethanaminium 
CCE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-aminocarbonyloxyethyl-trimethyl-azanium    
# 
