data_OCB
# 
_chem_comp.id                                    OCB 
_chem_comp.name                                  OCTANOYLCARNITINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H30 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINIUM 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2004-10-12 
_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                        288.403 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OCB 
_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        1XL8 
_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 
OCB CAA  CAA  C 0 1 N N N 55.057 51.540 109.594 8.360  0.444  -0.179 CAA  OCB 1  
OCB CAB  CAB  C 0 1 N N N 54.624 50.588 108.478 7.048  0.245  0.584  CAB  OCB 2  
OCB CAC  CAC  C 0 1 N N N 54.165 49.244 109.046 5.872  0.345  -0.389 CAC  OCB 3  
OCB CAD  CAD  C 0 1 N N N 53.724 48.313 107.915 4.561  0.146  0.373  CAD  OCB 4  
OCB CAE  CAE  C 0 1 N N N 53.101 47.031 108.468 3.384  0.246  -0.600 CAE  OCB 5  
OCB CAF  CAF  C 0 1 N N N 52.450 46.221 107.345 2.073  0.046  0.163  CAF  OCB 6  
OCB CAG  CAG  C 0 1 N N N 51.618 45.073 107.918 0.897  0.146  -0.811 CAG  OCB 7  
OCB CAH  CAH  C 0 1 N N N 50.781 44.392 106.832 -0.395 -0.050 -0.059 CAH  OCB 8  
OCB OAI  OAI  O 0 1 N N N 51.044 44.554 105.642 -0.376 -0.250 1.132  OAI  OCB 9  
OCB OAK  OAK  O 0 1 N N N 49.755 43.584 107.217 -1.566 -0.003 -0.714 OAK  OCB 10 
OCB CAP  CAP  C 0 1 N N R 49.007 43.026 106.125 -2.799 -0.325 -0.019 CAP  OCB 11 
OCB CAQ  CAQ  C 0 1 N N N 47.620 43.680 106.151 -3.267 -1.723 -0.430 CAQ  OCB 12 
OCB CAR  CAR  C 0 1 N N N 46.649 43.080 105.132 -2.266 -2.746 0.040  CAR  OCB 13 
OCB OAL  OAL  O 0 1 N N N 45.471 42.888 105.440 -2.470 -4.049 -0.210 OAL  OCB 14 
OCB OAS  OAS  O 0 1 N N N 47.029 42.773 104.003 -1.280 -2.394 0.642  OAS  OCB 15 
OCB CAO  CAO  C 0 1 N N N 48.866 41.510 106.311 -3.874 0.701  -0.386 CAO  OCB 16 
OCB NAN  NAN  N 1 1 N N N 50.143 40.777 106.349 -3.453 2.033  0.068  NAN  OCB 17 
OCB CAT  CAT  C 0 1 N N N 49.823 39.342 106.379 -2.430 2.561  -0.844 CAT  OCB 18 
OCB CAJ  CAJ  C 0 1 N N N 50.908 41.108 107.561 -4.613 2.935  0.077  CAJ  OCB 19 
OCB CAM  CAM  C 0 1 N N N 50.962 41.038 105.155 -2.898 1.936  1.424  CAM  OCB 20 
OCB HAA1 1HAA H 0 0 N N N 55.838 51.081 110.244 9.198  0.373  0.515  HAA1 OCB 21 
OCB HAA2 2HAA H 0 0 N N N 55.392 52.520 109.180 8.455  -0.325 -0.945 HAA2 OCB 22 
OCB HAA3 3HAA H 0 0 N N N 54.254 51.670 110.357 8.360  1.427  -0.650 HAA3 OCB 23 
OCB HAB1 1HAB H 0 0 N N N 55.427 50.458 107.715 7.048  -0.738 1.055  HAB1 OCB 24 
OCB HAB2 2HAB H 0 0 N N N 53.843 51.047 107.828 6.953  1.015  1.350  HAB2 OCB 25 
OCB HAC1 1HAC H 0 0 N N N 53.369 49.368 109.817 5.873  1.328  -0.860 HAC1 OCB 26 
OCB HAC2 2HAC H 0 0 N N N 54.946 48.776 109.690 5.968  -0.425 -1.155 HAC2 OCB 27 
OCB HAD1 1HAD H 0 0 N N N 54.563 48.093 107.214 4.560  -0.837 0.844  HAD1 OCB 28 
OCB HAD2 2HAD H 0 0 N N N 53.038 48.829 107.203 4.465  0.915  1.139  HAD2 OCB 29 
OCB HAE1 1HAE H 0 0 N N N 52.384 47.243 109.295 3.385  1.229  -1.071 HAE1 OCB 30 
OCB HAE2 2HAE H 0 0 N N N 53.841 46.425 109.040 3.480  -0.524 -1.366 HAE2 OCB 31 
OCB HAF1 1HAF H 0 0 N N N 53.203 45.857 106.608 2.073  -0.937 0.633  HAF1 OCB 32 
OCB HAF2 2HAF H 0 0 N N N 51.848 46.868 106.665 1.978  0.816  0.928  HAF2 OCB 33 
OCB HAG1 1HAG H 0 0 N N N 50.983 45.414 108.769 0.897  1.129  -1.281 HAG1 OCB 34 
OCB HAG2 2HAG H 0 0 N N N 52.256 44.338 108.462 0.992  -0.623 -1.576 HAG2 OCB 35 
OCB HAP  HAP  H 0 1 N N N 49.521 43.214 105.154 -2.627 -0.302 1.057  HAP  OCB 36 
OCB HAQ1 1HAQ H 0 0 N N N 47.700 44.784 106.019 -4.237 -1.929 0.022  HAQ1 OCB 37 
OCB HAQ2 2HAQ H 0 0 N N N 47.186 43.648 107.178 -3.354 -1.772 -1.516 HAQ2 OCB 38 
OCB HAL  HAL  H 0 1 N N N 44.868 42.516 104.807 -1.828 -4.706 0.092  HAL  OCB 39 
OCB HAO1 1HAO H 0 0 N N N 48.197 41.084 105.527 -4.012 0.712  -1.467 HAO1 OCB 40 
OCB HAO2 2HAO H 0 0 N N N 48.263 41.285 107.221 -4.813 0.432  0.098  HAO2 OCB 41 
OCB HAT1 1HAT H 0 0 N N N 49.163 39.025 105.538 -2.798 2.515  -1.869 HAT1 OCB 42 
OCB HAT2 2HAT H 0 0 N N N 50.790 38.787 106.408 -2.210 3.596  -0.584 HAT2 OCB 43 
OCB HAT3 3HAT H 0 0 N N N 49.137 39.066 107.213 -1.522 1.963  -0.757 HAT3 OCB 44 
OCB HAJ1 1HAJ H 0 0 N N N 50.308 40.936 108.485 -5.372 2.544  0.754  HAJ1 OCB 45 
OCB HAJ2 2HAJ H 0 0 N N N 51.875 40.553 107.590 -4.301 3.924  0.414  HAJ2 OCB 46 
OCB HAJ3 3HAJ H 0 0 N N N 51.063 42.208 107.661 -5.025 3.008  -0.929 HAJ3 OCB 47 
OCB HAM1 1HAM H 0 0 N N N 51.127 42.131 105.008 -1.997 1.323  1.405  HAM1 OCB 48 
OCB HAM2 2HAM H 0 0 N N N 51.929 40.483 105.184 -2.650 2.933  1.788  HAM2 OCB 49 
OCB HAM3 3HAM H 0 0 N N N 50.396 40.818 104.220 -3.633 1.480  2.087  HAM3 OCB 50 
# 
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 
OCB CAA CAB  SING N N 1  
OCB CAA HAA1 SING N N 2  
OCB CAA HAA2 SING N N 3  
OCB CAA HAA3 SING N N 4  
OCB CAB CAC  SING N N 5  
OCB CAB HAB1 SING N N 6  
OCB CAB HAB2 SING N N 7  
OCB CAC CAD  SING N N 8  
OCB CAC HAC1 SING N N 9  
OCB CAC HAC2 SING N N 10 
OCB CAD CAE  SING N N 11 
OCB CAD HAD1 SING N N 12 
OCB CAD HAD2 SING N N 13 
OCB CAE CAF  SING N N 14 
OCB CAE HAE1 SING N N 15 
OCB CAE HAE2 SING N N 16 
OCB CAF CAG  SING N N 17 
OCB CAF HAF1 SING N N 18 
OCB CAF HAF2 SING N N 19 
OCB CAG CAH  SING N N 20 
OCB CAG HAG1 SING N N 21 
OCB CAG HAG2 SING N N 22 
OCB CAH OAI  DOUB N N 23 
OCB CAH OAK  SING N N 24 
OCB OAK CAP  SING N N 25 
OCB CAP CAQ  SING N N 26 
OCB CAP CAO  SING N N 27 
OCB CAP HAP  SING N N 28 
OCB CAQ CAR  SING N N 29 
OCB CAQ HAQ1 SING N N 30 
OCB CAQ HAQ2 SING N N 31 
OCB CAR OAL  SING N N 32 
OCB CAR OAS  DOUB N N 33 
OCB OAL HAL  SING N N 34 
OCB CAO NAN  SING N N 35 
OCB CAO HAO1 SING N N 36 
OCB CAO HAO2 SING N N 37 
OCB NAN CAT  SING N N 38 
OCB NAN CAJ  SING N N 39 
OCB NAN CAM  SING N N 40 
OCB CAT HAT1 SING N N 41 
OCB CAT HAT2 SING N N 42 
OCB CAT HAT3 SING N N 43 
OCB CAJ HAJ1 SING N N 44 
OCB CAJ HAJ2 SING N N 45 
OCB CAJ HAJ3 SING N N 46 
OCB CAM HAM1 SING N N 47 
OCB CAM HAM2 SING N N 48 
OCB CAM HAM3 SING N N 49 
# 
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 
OCB SMILES           ACDLabs              10.04 O=C(O)CC(OC(=O)CCCCCCC)C[N+](C)(C)C                                                                                        
OCB InChI            InChI                1.02b InChI=1/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1/fC15H30NO4/h17H/q+1 
OCB InChIKey         InChI                1.02b CXTATJFJDMJMIY-DKFDXDFXDX                                                                                                  
OCB SMILES_CANONICAL CACTVS               3.341 CCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C                                                                                    
OCB SMILES           CACTVS               3.341 CCCCCCCC(=O)O[CH](CC(O)=O)C[N+](C)(C)C                                                                                     
OCB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C                                                                                    
OCB SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCC(=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 
OCB "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-3-carboxy-N,N,N-trimethyl-2-(octanoyloxy)propan-1-aminium 
OCB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2R)-4-hydroxy-2-octanoyloxy-4-oxo-butyl]-trimethyl-azanium   
# 
