data_6EM
# 
_chem_comp.id                                    6EM 
_chem_comp.name                                  "(2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H17 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2016-03-23 
_chem_comp.pdbx_modified_date                    2016-05-13 
_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                        145.223 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6EM 
_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        5IT7 
_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 
6EM C1  C1  C 0 1 N N N 169.794 231.256 198.524 1.959  1.865  0.021  C1  6EM 1  
6EM C2  C2  C 0 1 N N N 169.728 229.734 198.694 0.539  1.567  -0.467 C2  6EM 2  
6EM C3  C3  C 0 1 N N S 170.106 228.684 197.586 -0.064 0.443  0.378  C3  6EM 3  
6EM C5  C4  C 0 1 N N N 169.107 227.569 197.636 -1.514 0.261  0.009  C5  6EM 4  
6EM C8  C5  C 0 1 N N N 171.057 230.094 195.775 1.003  -0.897 -1.301 C8  6EM 5  
6EM C9  C6  C 0 1 N N N 169.101 228.786 195.156 1.901  -0.821 0.923  C9  6EM 6  
6EM C10 C7  C 0 1 N N N 171.150 227.759 195.613 -0.174 -1.950 0.505  C10 6EM 7  
6EM O6  O1  O 0 1 N N N 169.569 226.449 197.719 -1.814 -0.418 -0.951 O6  6EM 8  
6EM N7  N1  N 0 1 N N N 167.789 227.789 197.528 -2.477 0.851  0.745  N7  6EM 9  
6EM N4  N2  N 1 1 N N N 170.289 228.873 196.079 0.666  -0.806 0.126  N4  6EM 10 
6EM H1  H1  H 0 1 N N N 169.474 231.744 199.457 2.009  1.725  1.101  H1  6EM 11 
6EM H2  H2  H 0 1 N N N 170.827 231.554 198.290 2.660  1.187  -0.466 H2  6EM 12 
6EM H3  H3  H 0 1 N N N 169.129 231.562 197.703 2.218  2.895  -0.225 H3  6EM 13 
6EM H4  H4  H 0 1 N N N 168.684 229.514 198.962 -0.073 2.463  -0.371 H4  6EM 14 
6EM H5  H5  H 0 1 N N N 170.382 229.506 199.549 0.572  1.258  -1.512 H5  6EM 15 
6EM H6  H6  H 0 1 N N N 171.052 228.243 197.934 0.012  0.702  1.434  H6  6EM 16 
6EM H7  H7  H 0 1 N N N 171.925 230.159 196.448 1.404  -1.887 -1.517 H7  6EM 17 
6EM H8  H8  H 0 1 N N N 171.404 230.058 194.732 0.107  -0.729 -1.897 H8  6EM 18 
6EM H9  H9  H 0 1 N N N 170.415 230.976 195.918 1.750  -0.141 -1.546 H9  6EM 19 
6EM H10 H10 H 0 1 N N N 168.380 229.577 195.410 2.466  0.092  0.734  H10 6EM 20 
6EM H11 H11 H 0 1 N N N 169.435 228.914 194.116 1.649  -0.879 1.982  H11 6EM 21 
6EM H12 H12 H 0 1 N N N 168.621 227.803 195.268 2.503  -1.685 0.644  H12 6EM 22 
6EM H13 H13 H 0 1 N N N 172.065 227.722 196.223 0.455  -2.825 0.666  H13 6EM 23 
6EM H14 H14 H 0 1 N N N 170.605 226.809 195.711 -0.714 -1.716 1.422  H14 6EM 24 
6EM H15 H15 H 0 1 N N N 171.419 227.920 194.559 -0.887 -2.157 -0.294 H15 6EM 25 
6EM H16 H16 H 0 1 N N N 167.153 227.018 197.514 -2.236 1.393  1.512  H16 6EM 26 
6EM H17 H17 H 0 1 N N N 167.442 228.725 197.462 -3.410 0.733  0.507  H17 6EM 27 
# 
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 
6EM C9  N4  SING N N 1  
6EM C10 N4  SING N N 2  
6EM C8  N4  SING N N 3  
6EM N4  C3  SING N N 4  
6EM N7  C5  SING N N 5  
6EM C3  C5  SING N N 6  
6EM C3  C2  SING N N 7  
6EM C5  O6  DOUB N N 8  
6EM C1  C2  SING N N 9  
6EM C1  H1  SING N N 10 
6EM C1  H2  SING N N 11 
6EM C1  H3  SING N N 12 
6EM C2  H4  SING N N 13 
6EM C2  H5  SING N N 14 
6EM C3  H6  SING N N 15 
6EM C8  H7  SING N N 16 
6EM C8  H8  SING N N 17 
6EM C8  H9  SING N N 18 
6EM C9  H10 SING N N 19 
6EM C9  H11 SING N N 20 
6EM C9  H12 SING N N 21 
6EM C10 H13 SING N N 22 
6EM C10 H14 SING N N 23 
6EM C10 H15 SING N N 24 
6EM N7  H16 SING N N 25 
6EM N7  H17 SING N N 26 
# 
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 
6EM SMILES           ACDLabs              12.01 "CCC(C(=O)N)[N+](C)(C)C"                                                        
6EM InChI            InChI                1.03  "InChI=1S/C7H16N2O/c1-5-6(7(8)10)9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1" 
6EM InChIKey         InChI                1.03  LPOFDMFKBRMZLU-LURJTMIESA-O                                                     
6EM SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](C(N)=O)[N+](C)(C)C"                                                   
6EM SMILES           CACTVS               3.385 "CC[CH](C(N)=O)[N+](C)(C)C"                                                     
6EM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC[C@@H](C(=O)N)[N+](C)(C)C"                                                   
6EM SMILES           "OpenEye OEToolkits" 2.0.4 "CCC(C(=O)N)[N+](C)(C)C"                                                        
# 
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 
6EM "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium"               
6EM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{S})-1-azanyl-1-oxidanylidene-butan-2-yl]-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 
6EM "Create component" 2016-03-23 EBI  
6EM "Initial release"  2016-05-18 RCSB 
# 
