data_KKJ
# 
_chem_comp.id                                    KKJ 
_chem_comp.name                                  "(2S,3R)-2-hexyl-3-hydroxynonanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H30 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-07-29 
_chem_comp.pdbx_modified_date                    2011-08-05 
_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                        258.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KKJ 
_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        3T2V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
KKJ O1   O1   O 0 1 N N N -33.951 -17.352 -41.219 0.696  2.005  -0.116 O1   KKJ 1  
KKJ C2   C2   C 0 1 N N R -34.033 -18.454 -40.311 0.711  0.620  0.236  C2   KKJ 2  
KKJ C3   C3   C 0 1 N N S -34.528 -19.733 -41.062 -0.559 -0.054 -0.287 C3   KKJ 3  
KKJ C4   C4   C 0 1 N N N -36.010 -19.520 -41.433 -0.542 -1.514 0.085  C4   KKJ 4  
KKJ O5   O5   O 0 1 N N N -36.645 -18.541 -40.957 -1.563 -2.309 -0.273 O5   KKJ 5  
KKJ O6   O6   O 0 1 N N N -36.604 -20.310 -42.212 0.389  -1.969 0.705  O6   KKJ 6  
KKJ C7   C7   C 0 1 N N N -32.679 -18.628 -39.605 1.938  -0.051 -0.386 C7   KKJ 7  
KKJ C8   C8   C 0 1 N N N -32.845 -19.228 -38.198 3.209  0.538  0.231  C8   KKJ 8  
KKJ C9   C9   C 0 1 N N N -31.782 -20.277 -37.822 4.435  -0.133 -0.391 C9   KKJ 9  
KKJ C10  C10  C 0 1 N N N -31.705 -21.447 -38.813 5.706  0.456  0.225  C10  KKJ 10 
KKJ C11  C11  C 0 1 N N N -31.995 -22.798 -38.176 6.932  -0.215 -0.397 C11  KKJ 11 
KKJ C12  C12  C 0 1 N N N -32.483 -23.783 -39.228 8.203  0.373  0.219  C12  KKJ 12 
KKJ C13  C13  C 0 1 N N N -33.593 -20.105 -42.256 -1.785 0.617  0.335  C13  KKJ 13 
KKJ C14  C14  C 0 1 N N N -33.936 -21.346 -43.104 -3.056 0.029  -0.281 C14  KKJ 14 
KKJ C15  C15  C 0 1 N N N -34.430 -22.607 -42.352 -4.282 0.700  0.340  C15  KKJ 15 
KKJ C16  C16  C 0 1 N N N -35.690 -23.202 -42.977 -5.553 0.111  -0.276 C16  KKJ 16 
KKJ C17  C17  C 0 1 N N N -35.872 -24.674 -42.620 -6.779 0.782  0.346  C17  KKJ 17 
KKJ C18  C18  C 0 1 N N N -35.765 -25.528 -43.877 -8.050 0.193  -0.270 C18  KKJ 18 
KKJ HO1  HO1  H 0 1 N N N -33.650 -16.580 -40.754 0.658  2.168  -1.069 HO1  KKJ 19 
KKJ H2   H2   H 0 1 N N N -34.778 -18.261 -39.525 0.754  0.522  1.321  H2   KKJ 20 
KKJ H3   H3   H 0 1 N N N -34.472 -20.620 -40.414 -0.601 0.045  -1.372 H3   KKJ 21 
KKJ HO5  HO5  H 0 1 N N N -37.537 -18.553 -41.284 -1.508 -3.238 -0.012 HO5  KKJ 22 
KKJ H7   H7   H 0 1 N N N -32.051 -19.303 -40.205 1.903  -1.123 -0.192 H7   KKJ 23 
KKJ H7A  H7A  H 0 1 N N N -32.198 -17.643 -39.515 1.941  0.124  -1.462 H7A  KKJ 24 
KKJ H8   H8   H 0 1 N N N -32.778 -18.405 -37.471 3.243  1.610  0.037  H8   KKJ 25 
KKJ H8A  H8A  H 0 1 N N N -33.830 -19.716 -38.154 3.205  0.363  1.306  H8A  KKJ 26 
KKJ H9   H9   H 0 1 N N N -30.801 -19.780 -37.801 4.400  -1.205 -0.197 H9   KKJ 27 
KKJ H9A  H9A  H 0 1 N N N -32.035 -20.682 -36.831 4.438  0.041  -1.467 H9A  KKJ 28 
KKJ H10  H10  H 0 1 N N N -32.448 -21.275 -39.606 5.741  1.528  0.031  H10  KKJ 29 
KKJ H10A H10A H 0 0 N N N -30.688 -21.476 -39.232 5.702  0.281  1.301  H10A KKJ 30 
KKJ H11  H11  H 0 1 N N N -31.074 -23.186 -37.716 6.897  -1.287 -0.203 H11  KKJ 31 
KKJ H11A H11A H 0 0 N N N -32.772 -22.676 -37.407 6.935  -0.041 -1.473 H11A KKJ 32 
KKJ H12  H12  H 0 1 N N N -32.689 -24.754 -38.754 8.238  1.445  0.025  H12  KKJ 33 
KKJ H12A H12A H 0 0 N N N -33.404 -23.399 -39.691 8.200  0.199  1.295  H12A KKJ 34 
KKJ H12B H12B H 0 0 N N N -31.709 -23.908 -40.000 9.077  -0.105 -0.224 H12B KKJ 35 
KKJ H13  H13  H 0 1 N N N -33.604 -19.245 -42.942 -1.788 0.443  1.411  H13  KKJ 36 
KKJ H13A H13A H 0 0 N N N -32.596 -20.284 -41.828 -1.750 1.689  0.141  H13A KKJ 37 
KKJ H14  H14  H 0 1 N N N -34.739 -21.050 -43.795 -3.053 0.203  -1.357 H14  KKJ 38 
KKJ H14A H14A H 0 0 N N N -33.019 -21.631 -43.640 -3.091 -1.043 -0.087 H14A KKJ 39 
KKJ H15  H15  H 0 1 N N N -33.634 -23.366 -42.382 -4.285 0.525  1.416  H15  KKJ 40 
KKJ H15A H15A H 0 0 N N N -34.655 -22.327 -41.312 -4.247 1.772  0.147  H15A KKJ 41 
KKJ H16  H16  H 0 1 N N N -36.562 -22.642 -42.608 -5.550 0.286  -1.352 H16  KKJ 42 
KKJ H16A H16A H 0 0 N N N -35.613 -23.114 -44.071 -5.588 -0.961 -0.082 H16A KKJ 43 
KKJ H17  H17  H 0 1 N N N -35.090 -24.975 -41.907 -6.782 0.607  1.422  H17  KKJ 44 
KKJ H17A H17A H 0 0 N N N -36.863 -24.819 -42.164 -6.744 1.854  0.152  H17A KKJ 45 
KKJ H18  H18  H 0 1 N N N -35.897 -26.588 -43.613 -8.047 0.368  -1.346 H18  KKJ 46 
KKJ H18A H18A H 0 0 N N N -36.546 -25.228 -44.591 -8.085 -0.879 -0.076 H18A KKJ 47 
KKJ H18B H18B H 0 0 N N N -34.775 -25.385 -44.334 -8.924 0.671  0.173  H18B KKJ 48 
# 
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 
KKJ O1  C2   SING N N 1  
KKJ C2  C3   SING N N 2  
KKJ C2  C7   SING N N 3  
KKJ C3  C4   SING N N 4  
KKJ C3  C13  SING N N 5  
KKJ C4  O5   SING N N 6  
KKJ C4  O6   DOUB N N 7  
KKJ C7  C8   SING N N 8  
KKJ C8  C9   SING N N 9  
KKJ C9  C10  SING N N 10 
KKJ C10 C11  SING N N 11 
KKJ C11 C12  SING N N 12 
KKJ C13 C14  SING N N 13 
KKJ C14 C15  SING N N 14 
KKJ C15 C16  SING N N 15 
KKJ C16 C17  SING N N 16 
KKJ C17 C18  SING N N 17 
KKJ O1  HO1  SING N N 18 
KKJ C2  H2   SING N N 19 
KKJ C3  H3   SING N N 20 
KKJ O5  HO5  SING N N 21 
KKJ C7  H7   SING N N 22 
KKJ C7  H7A  SING N N 23 
KKJ C8  H8   SING N N 24 
KKJ C8  H8A  SING N N 25 
KKJ C9  H9   SING N N 26 
KKJ C9  H9A  SING N N 27 
KKJ C10 H10  SING N N 28 
KKJ C10 H10A SING N N 29 
KKJ C11 H11  SING N N 30 
KKJ C11 H11A SING N N 31 
KKJ C12 H12  SING N N 32 
KKJ C12 H12A SING N N 33 
KKJ C12 H12B SING N N 34 
KKJ C13 H13  SING N N 35 
KKJ C13 H13A SING N N 36 
KKJ C14 H14  SING N N 37 
KKJ C14 H14A SING N N 38 
KKJ C15 H15  SING N N 39 
KKJ C15 H15A SING N N 40 
KKJ C16 H16  SING N N 41 
KKJ C16 H16A SING N N 42 
KKJ C17 H17  SING N N 43 
KKJ C17 H17A SING N N 44 
KKJ C18 H18  SING N N 45 
KKJ C18 H18A SING N N 46 
KKJ C18 H18B SING N N 47 
# 
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 
KKJ SMILES           ACDLabs              12.01 "O=C(O)C(CCCCCC)C(O)CCCCCC"                                                                                        
KKJ InChI            InChI                1.03  "InChI=1S/C15H30O3/c1-3-5-7-9-11-13(15(17)18)14(16)12-10-8-6-4-2/h13-14,16H,3-12H2,1-2H3,(H,17,18)/t13-,14+/m0/s1" 
KKJ InChIKey         InChI                1.03  PYEZBVJKCMJWAK-UONOGXRCSA-N                                                                                        
KKJ SMILES_CANONICAL CACTVS               3.370 "CCCCCC[C@@H](O)[C@H](CCCCCC)C(O)=O"                                                                               
KKJ SMILES           CACTVS               3.370 "CCCCCC[CH](O)[CH](CCCCCC)C(O)=O"                                                                                  
KKJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCC[C@@H]([C@@H](CCCCCC)O)C(=O)O"                                                                              
KKJ SMILES           "OpenEye OEToolkits" 1.7.2 "CCCCCCC(C(CCCCCC)O)C(=O)O"                                                                                        
# 
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 
KKJ "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,3R)-2-hexyl-3-hydroxynonanoic acid"   
KKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S,3R)-2-hexyl-3-oxidanyl-nonanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KKJ "Create component" 2011-07-29 PDBJ 
# 
