data_B3H
# 
_chem_comp.id                                    B3H 
_chem_comp.name                                  "(2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H30 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-16 
_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                        302.406 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B3H 
_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        2HFE,2H8P 
_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 
B3H O11  O11  O 0 1 N N N 164.957 139.303 -28.913 0.578  1.508  -1.595 O11  B3H 1  
B3H C11  C11  C 0 1 N N N 165.882 139.127 -29.737 0.303  0.967  -0.550 C11  B3H 2  
B3H C12  C12  C 0 1 N N N 166.113 140.117 -30.833 1.387  0.307  0.264  C12  B3H 3  
B3H C13  C13  C 0 1 N N N 165.150 139.899 -31.968 2.730  0.466  -0.451 C13  B3H 4  
B3H C14  C14  C 0 1 N N N 165.628 140.596 -33.220 3.830  -0.203 0.375  C14  B3H 5  
B3H C15  C15  C 0 1 N N N 164.715 140.282 -34.384 5.173  -0.044 -0.340 C15  B3H 6  
B3H C16  C16  C 0 1 N N N 165.217 140.923 -35.653 6.273  -0.714 0.487  C16  B3H 7  
B3H C17  C17  C 0 1 N N N 164.325 140.577 -36.824 7.617  -0.555 -0.228 C17  B3H 8  
B3H C18  C18  C 0 1 N N N 164.871 141.174 -38.104 8.717  -1.224 0.598  C18  B3H 9  
B3H C19  C19  C 0 1 N N N 164.024 140.781 -39.299 10.060 -1.065 -0.117 C19  B3H 10 
B3H O21  O21  O 0 1 N N N 170.617 135.268 -29.661 -5.869 0.502  -0.173 O21  B3H 11 
B3H C21  C21  C 0 1 N N N 169.602 135.934 -29.938 -5.004 -0.341 -0.133 C21  B3H 12 
B3H C22  C22  C 0 1 N N N 168.978 135.863 -31.338 -5.376 -1.800 -0.082 C22  B3H 13 
B3H C23  C23  C 0 1 N N N 169.878 136.460 -32.405 -6.900 -1.938 -0.091 C23  B3H 14 
B3H C24  C24  C 0 1 N N N 169.130 137.503 -33.247 -7.278 -3.420 -0.039 C24  B3H 15 
B3H C41  C41  C 0 1 N N N 166.667 137.294 -28.481 -2.010 1.588  -0.898 C41  B3H 16 
B3H O41  O41  O 0 1 N N N 166.697 137.939 -29.716 -0.966 0.953  -0.114 O41  B3H 17 
B3H C42  C42  C 0 1 N N S 167.771 136.265 -28.374 -3.353 1.429  -0.184 C42  B3H 18 
B3H O42  O42  O 0 1 N N N 169.013 136.790 -28.943 -3.712 0.023  -0.134 O42  B3H 19 
B3H C43  C43  C 0 1 N N N 167.972 135.876 -26.899 -3.241 1.977  1.241  C43  B3H 20 
B3H O43  O43  O 0 1 N N N 166.716 135.527 -26.243 -2.157 1.334  1.914  O43  B3H 21 
B3H H121 1H12 H 0 0 N N N 167.138 139.989 -31.212 1.160  -0.753 0.380  H121 B3H 22 
B3H H122 2H12 H 0 0 N N N 165.971 141.132 -30.434 1.440  0.777  1.246  H122 B3H 23 
B3H H131 1H13 H 0 0 N N N 164.171 140.314 -31.685 2.957  1.526  -0.567 H131 B3H 24 
B3H H132 2H13 H 0 0 N N N 165.069 138.820 -32.167 2.677  -0.003 -1.433 H132 B3H 25 
B3H H141 1H14 H 0 0 N N N 166.642 140.243 -33.458 3.603  -1.263 0.491  H141 B3H 26 
B3H H142 2H14 H 0 0 N N N 165.632 141.682 -33.048 3.883  0.266  1.358  H142 B3H 27 
B3H H151 1H15 H 0 0 N N N 163.714 140.680 -34.162 5.400  1.016  -0.455 H151 B3H 28 
B3H H152 2H15 H 0 0 N N N 164.678 139.192 -34.525 5.120  -0.514 -1.322 H152 B3H 29 
B3H H161 1H16 H 0 0 N N N 166.230 140.547 -35.860 6.047  -1.774 0.602  H161 B3H 30 
B3H H162 2H16 H 0 0 N N N 165.228 142.015 -35.522 6.327  -0.244 1.469  H162 B3H 31 
B3H H171 1H17 H 0 0 N N N 163.321 140.988 -36.640 7.843  0.505  -0.344 H171 B3H 32 
B3H H172 2H17 H 0 0 N N N 164.277 139.483 -36.929 7.563  -1.024 -1.211 H172 B3H 33 
B3H H181 1H18 H 0 0 N N N 165.891 140.793 -38.259 8.490  -2.284 0.714  H181 B3H 34 
B3H H182 2H18 H 0 0 N N N 164.872 142.270 -38.013 8.770  -0.755 1.580  H182 B3H 35 
B3H H191 1H19 H 0 0 N N N 164.377 139.818 -39.698 10.287 -0.005 -0.233 H191 B3H 36 
B3H H192 2H19 H 0 0 N N N 164.108 141.554 -40.078 10.843 -1.542 0.472  H192 B3H 37 
B3H H193 3H19 H 0 0 N N N 162.973 140.686 -38.989 10.006 -1.535 -1.099 H193 B3H 38 
B3H H221 1H22 H 0 0 N N N 168.045 136.445 -31.320 -4.960 -2.312 -0.949 H221 B3H 39 
B3H H222 2H22 H 0 0 N N N 168.796 134.807 -31.586 -4.977 -2.245 0.829  H222 B3H 40 
B3H H231 1H23 H 0 0 N N N 170.213 135.651 -33.071 -7.317 -1.427 0.776  H231 B3H 41 
B3H H232 2H23 H 0 0 N N N 170.735 136.946 -31.916 -7.300 -1.493 -1.002 H232 B3H 42 
B3H H241 1H24 H 0 0 N N N 168.167 137.086 -33.576 -6.861 -3.932 -0.907 H241 B3H 43 
B3H H242 2H24 H 0 0 N N N 169.736 137.767 -34.126 -6.878 -3.865 0.872  H242 B3H 44 
B3H H243 3H24 H 0 0 N N N 168.951 138.404 -32.642 -8.363 -3.519 -0.046 H243 B3H 45 
B3H H411 1H41 H 0 0 N N N 165.700 136.780 -28.379 -1.783 2.648  -1.014 H411 B3H 46 
B3H H412 2H41 H 0 0 N N N 166.799 138.042 -27.685 -2.063 1.118  -1.881 H412 B3H 47 
B3H H42  H42  H 0 1 N N N 167.486 135.368 -28.944 -4.121 1.981  -0.726 H42  B3H 48 
B3H H431 1H43 H 0 0 N N N 168.398 136.745 -26.375 -3.060 3.051  1.203  H431 B3H 49 
B3H H432 2H43 H 0 0 N N N 168.643 135.006 -26.855 -4.169 1.784  1.778  H432 B3H 50 
B3H HO43 HO43 H 0 0 N N N 166.858 135.451 -25.307 -2.122 1.707  2.806  HO43 B3H 51 
# 
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 
B3H O11 C11  DOUB N N 1  
B3H C11 C12  SING N N 2  
B3H C11 O41  SING N N 3  
B3H C12 C13  SING N N 4  
B3H C12 H121 SING N N 5  
B3H C12 H122 SING N N 6  
B3H C13 C14  SING N N 7  
B3H C13 H131 SING N N 8  
B3H C13 H132 SING N N 9  
B3H C14 C15  SING N N 10 
B3H C14 H141 SING N N 11 
B3H C14 H142 SING N N 12 
B3H C15 C16  SING N N 13 
B3H C15 H151 SING N N 14 
B3H C15 H152 SING N N 15 
B3H C16 C17  SING N N 16 
B3H C16 H161 SING N N 17 
B3H C16 H162 SING N N 18 
B3H C17 C18  SING N N 19 
B3H C17 H171 SING N N 20 
B3H C17 H172 SING N N 21 
B3H C18 C19  SING N N 22 
B3H C18 H181 SING N N 23 
B3H C18 H182 SING N N 24 
B3H C19 H191 SING N N 25 
B3H C19 H192 SING N N 26 
B3H C19 H193 SING N N 27 
B3H O21 C21  DOUB N N 28 
B3H C21 C22  SING N N 29 
B3H C21 O42  SING N N 30 
B3H C22 C23  SING N N 31 
B3H C22 H221 SING N N 32 
B3H C22 H222 SING N N 33 
B3H C23 C24  SING N N 34 
B3H C23 H231 SING N N 35 
B3H C23 H232 SING N N 36 
B3H C24 H241 SING N N 37 
B3H C24 H242 SING N N 38 
B3H C24 H243 SING N N 39 
B3H C41 O41  SING N N 40 
B3H C41 C42  SING N N 41 
B3H C41 H411 SING N N 42 
B3H C41 H412 SING N N 43 
B3H C42 O42  SING N N 44 
B3H C42 C43  SING N N 45 
B3H C42 H42  SING N N 46 
B3H C43 O43  SING N N 47 
B3H C43 H431 SING N N 48 
B3H C43 H432 SING N N 49 
B3H O43 HO43 SING N N 50 
# 
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 
B3H SMILES           ACDLabs              10.04 O=C(OC(COC(=O)CCCCCCCC)CO)CCC                                                                           
B3H InChI            InChI                1.02b InChI=1/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1 
B3H InChIKey         InChI                1.02b JCEXPOMAGTUEEX-AWEZNQCLBG                                                                               
B3H SMILES_CANONICAL CACTVS               3.341 CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC                                                                       
B3H SMILES           CACTVS               3.341 CCCCCCCCC(=O)OC[CH](CO)OC(=O)CCC                                                                        
B3H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC                                                                       
B3H SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCC(=O)OCC(CO)OC(=O)CCC                                                                           
# 
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 
B3H "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate"  
B3H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-butanoyloxy-3-hydroxy-propyl] nonanoate" 
# 
