data_HC5
# 
_chem_comp.id                                    HC5 
_chem_comp.name                                  (R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H26 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         HEXANOYLCARNITINE 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2006-05-26 
_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                        260.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HC5 
_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        2H3W 
_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 
HC5 CAC  CAC  C 0 1 N N N 57.098 5.082  -0.513 6.726  0.349  0.179  CAC  HC5 1  
HC5 CAD  CAD  C 0 1 N N N 57.741 6.471  -0.482 5.394  0.172  -0.552 CAD  HC5 2  
HC5 CAE  CAE  C 0 1 N N N 58.213 6.879  -1.878 4.249  0.189  0.463  CAE  HC5 3  
HC5 CAF  CAF  C 0 1 N N N 58.952 8.220  -1.867 2.917  0.012  -0.268 CAF  HC5 4  
HC5 CAG  CAG  C 0 1 N N N 58.036 9.392  -1.511 1.772  0.030  0.747  CAG  HC5 5  
HC5 CAH  CAH  C 0 1 N N N 58.800 10.716 -1.605 0.459  -0.145 0.027  CAH  HC5 6  
HC5 OAI  OAI  O 0 1 N N N 59.727 10.837 -2.404 0.441  -0.270 -1.174 OAI  HC5 7  
HC5 OAK  OAK  O 0 1 N N N 58.430 11.764 -0.821 -0.690 -0.161 0.721  OAK  HC5 8  
HC5 CAP  CAP  C 0 1 N N R 59.286 12.902 -1.022 -1.960 -0.229 0.020  CAP  HC5 9  
HC5 CAQ  CAQ  C 0 1 N N N 60.010 13.207 0.294  -1.997 -1.488 -0.847 CAQ  HC5 10 
HC5 CAR  CAR  C 0 1 N N N 61.065 14.306 0.141  -1.898 -2.708 0.033  CAR  HC5 11 
HC5 OAL  OAL  O 0 1 N N N 61.223 15.145 1.011  -1.798 -3.927 -0.518 OAL  HC5 12 
HC5 OAS  OAS  O 0 1 N N N 61.784 14.338 -0.870 -1.910 -2.587 1.235  OAS  HC5 13 
HC5 CAO  CAO  C 0 1 N N N 58.462 14.117 -1.476 -2.119 1.007  -0.868 CAO  HC5 14 
HC5 NAN  NAN  N 1 1 N N N 57.919 13.993 -2.839 -2.270 2.200  -0.024 NAN  HC5 15 
HC5 CAT  CAT  C 0 1 N N N 57.243 15.256 -3.173 -1.103 2.327  0.858  CAT  HC5 16 
HC5 CAJ  CAJ  C 0 1 N N N 56.926 12.907 -2.930 -2.373 3.392  -0.876 CAJ  HC5 17 
HC5 CAM  CAM  C 0 1 N N N 58.988 13.773 -3.825 -3.487 2.074  0.789  CAM  HC5 18 
HC5 HAC1 1HAC H 0 0 N N N 56.129 5.115  0.006  7.542  0.336  -0.544 HAC1 HC5 19 
HC5 HAC2 2HAC H 0 0 N N N 57.759 4.361  -0.010 6.726  1.301  0.710  HAC2 HC5 20 
HC5 HAC3 3HAC H 0 0 N N N 56.944 4.772  -1.557 6.860  -0.465 0.892  HAC3 HC5 21 
HC5 HAD1 1HAD H 0 0 N N N 58.610 6.444  0.192  5.260  0.985  -1.265 HAD1 HC5 22 
HC5 HAD2 2HAD H 0 0 N N N 57.000 7.202  -0.125 5.394  -0.780 -1.083 HAD2 HC5 23 
HC5 HAE1 1HAE H 0 0 N N N 57.326 6.985  -2.520 4.383  -0.624 1.176  HAE1 HC5 24 
HC5 HAE2 2HAE H 0 0 N N N 58.896 6.105  -2.258 4.249  1.141  0.994  HAE2 HC5 25 
HC5 HAF1 1HAF H 0 0 N N N 59.343 8.396  -2.880 2.782  0.826  -0.981 HAF1 HC5 26 
HC5 HAF2 2HAF H 0 0 N N N 59.757 8.168  -1.119 2.917  -0.940 -0.799 HAF2 HC5 27 
HC5 HAG1 1HAG H 0 0 N N N 57.674 9.261  -0.481 1.906  -0.784 1.460  HAG1 HC5 28 
HC5 HAG2 2HAG H 0 0 N N N 57.189 9.414  -2.212 1.771  0.982  1.278  HAG2 HC5 29 
HC5 HAP  HAP  H 0 1 N N N 60.023 12.680 -1.808 -2.773 -0.262 0.745  HAP  HC5 30 
HC5 HAQ1 1HAQ H 0 0 N N N 60.525 12.289 0.615  -2.933 -1.518 -1.405 HAQ1 HC5 31 
HC5 HAQ2 2HAQ H 0 0 N N N 59.266 13.539 1.033  -1.159 -1.475 -1.544 HAQ2 HC5 32 
HC5 HOAL HOAL H 0 0 N N N 61.924 15.735 0.759  -1.735 -4.709 0.047  HOAL HC5 33 
HC5 HAO1 1HAO H 0 0 N N N 59.140 14.984 -1.477 -1.237 1.117  -1.498 HAO1 HC5 34 
HC5 HAO2 2HAO H 0 0 N N N 57.617 14.234 -0.782 -3.003 0.892  -1.495 HAO2 HC5 35 
HC5 HAT1 1HAT H 0 0 N N N 56.277 15.039 -3.652 -0.190 2.241  0.268  HAT1 HC5 36 
HC5 HAT2 2HAT H 0 0 N N N 57.872 15.837 -3.863 -1.125 3.299  1.353  HAT2 HC5 37 
HC5 HAT3 3HAT H 0 0 N N N 57.074 15.836 -2.254 -1.126 1.537  1.608  HAT3 HC5 38 
HC5 HAJ1 1HAJ H 0 0 N N N 56.015 13.197 -2.385 -3.239 3.298  -1.530 HAJ1 HC5 39 
HC5 HAJ2 2HAJ H 0 0 N N N 57.343 11.991 -2.486 -2.485 4.278  -0.250 HAJ2 HC5 40 
HC5 HAJ3 3HAJ H 0 0 N N N 56.679 12.723 -3.986 -1.470 3.486  -1.479 HAJ3 HC5 41 
HC5 HAM1 1HAM H 0 0 N N N 59.507 12.830 -3.598 -3.411 1.189  1.422  HAM1 HC5 42 
HC5 HAM2 2HAM H 0 0 N N N 59.705 14.606 -3.781 -3.599 2.959  1.415  HAM2 HC5 43 
HC5 HAM3 3HAM H 0 0 N N N 58.552 13.718 -4.833 -4.354 1.979  0.135  HAM3 HC5 44 
# 
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 
HC5 CAC CAD  SING N N 1  
HC5 CAC HAC1 SING N N 2  
HC5 CAC HAC2 SING N N 3  
HC5 CAC HAC3 SING N N 4  
HC5 CAD CAE  SING N N 5  
HC5 CAD HAD1 SING N N 6  
HC5 CAD HAD2 SING N N 7  
HC5 CAE CAF  SING N N 8  
HC5 CAE HAE1 SING N N 9  
HC5 CAE HAE2 SING N N 10 
HC5 CAF CAG  SING N N 11 
HC5 CAF HAF1 SING N N 12 
HC5 CAF HAF2 SING N N 13 
HC5 CAG CAH  SING N N 14 
HC5 CAG HAG1 SING N N 15 
HC5 CAG HAG2 SING N N 16 
HC5 CAH OAI  DOUB N N 17 
HC5 CAH OAK  SING N N 18 
HC5 OAK CAP  SING N N 19 
HC5 CAP CAQ  SING N N 20 
HC5 CAP CAO  SING N N 21 
HC5 CAP HAP  SING N N 22 
HC5 CAQ CAR  SING N N 23 
HC5 CAQ HAQ1 SING N N 24 
HC5 CAQ HAQ2 SING N N 25 
HC5 CAR OAL  SING N N 26 
HC5 CAR OAS  DOUB N N 27 
HC5 OAL HOAL SING N N 28 
HC5 CAO NAN  SING N N 29 
HC5 CAO HAO1 SING N N 30 
HC5 CAO HAO2 SING N N 31 
HC5 NAN CAT  SING N N 32 
HC5 NAN CAJ  SING N N 33 
HC5 NAN CAM  SING N N 34 
HC5 CAT HAT1 SING N N 35 
HC5 CAT HAT2 SING N N 36 
HC5 CAT HAT3 SING N N 37 
HC5 CAJ HAJ1 SING N N 38 
HC5 CAJ HAJ2 SING N N 39 
HC5 CAJ HAJ3 SING N N 40 
HC5 CAM HAM1 SING N N 41 
HC5 CAM HAM2 SING N N 42 
HC5 CAM HAM3 SING N N 43 
# 
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 
HC5 SMILES           ACDLabs              10.04 O=C(O)CC(OC(=O)CCCCC)C[N+](C)(C)C                                                                                    
HC5 InChI            InChI                1.02b InChI=1/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1/fC13H26NO4/h15H/q+1 
HC5 InChIKey         InChI                1.02b VVPRQWTYSNDTEA-YSPDFBJVDC                                                                                            
HC5 SMILES_CANONICAL CACTVS               3.341 CCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C                                                                                
HC5 SMILES           CACTVS               3.341 CCCCCC(=O)O[CH](CC(O)=O)C[N+](C)(C)C                                                                                 
HC5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C                                                                                
HC5 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC(=O)OC(CC(=O)O)C[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 
HC5 "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-3-carboxy-2-(hexanoyloxy)-N,N,N-trimethylpropan-1-aminium 
HC5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2R)-2-hexanoyloxy-4-hydroxy-4-oxo-butyl]-trimethyl-azanium   
# 
