data_FTT
# 
_chem_comp.id                                    FTT 
_chem_comp.name                                  "3-HYDROXY-TETRADECANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H28 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-HYDROXY-MYRISTIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        244.370 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FTT 
_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        1QFG 
_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 
FTT C1   C1   C 0 1 N N N 53.941 72.970 50.144 -0.042 0.150  -6.666 C1   FTT 1  
FTT C2   C2   C 0 1 N N N 54.431 74.012 49.184 -0.838 -0.052 -5.403 C2   FTT 2  
FTT C3   C3   C 0 1 N N R 53.622 74.075 47.967 0.072  0.148  -4.189 C3   FTT 3  
FTT C4   C4   C 0 1 N N N 53.160 75.587 47.914 -0.735 -0.057 -2.906 C4   FTT 4  
FTT C5   C5   C 0 1 N N N 52.323 76.207 46.821 0.174  0.143  -1.693 C5   FTT 5  
FTT C6   C6   C 0 1 N N N 51.947 77.755 47.070 -0.633 -0.062 -0.410 C6   FTT 6  
FTT C7   C7   C 0 1 N N N 51.148 78.338 45.823 0.276  0.139  0.803  C7   FTT 7  
FTT C8   C8   C 0 1 N N N 51.031 79.878 45.666 -0.531 -0.067 2.086  C8   FTT 8  
FTT C9   C9   C 0 1 N N N 50.538 80.246 44.238 0.378  0.134  3.299  C9   FTT 9  
FTT C10  C10  C 0 1 N N N 49.213 81.027 44.267 -0.429 -0.071 4.582  C10  FTT 10 
FTT C11  C11  C 0 1 N N N 49.276 82.456 43.627 0.481  0.129  5.795  C11  FTT 11 
FTT C12  C12  C 0 1 N N N 49.220 82.431 42.058 -0.326 -0.076 7.078  C12  FTT 12 
FTT C13  C13  C 0 1 N N N 49.283 83.843 41.409 0.583  0.124  8.292  C13  FTT 13 
FTT C14  C14  C 0 1 N N N 49.283 83.725 39.899 -0.224 -0.081 9.575  C14  FTT 14 
FTT O2   O2   O 0 1 N N N 52.783 72.621 50.310 1.131  0.427  -6.603 O2   FTT 15 
FTT O3   O3   O 0 1 N N N 54.468 73.486 46.978 1.142  -0.796 -4.235 O3   FTT 16 
FTT O1   O1   O 0 1 N N N 54.928 72.525 50.934 -0.638 0.023  -7.862 O1   FTT 17 
FTT H21  1H2  H 0 1 N N N 54.496 75.011 49.674 -1.245 -1.063 -5.388 H21  FTT 18 
FTT H22  2H2  H 0 1 N N N 55.508 73.860 48.942 -1.654 0.668  -5.368 H22  FTT 19 
FTT H3   H3   H 0 1 N N N 52.665 73.514 47.848 0.479  1.159  -4.204 H3   FTT 20 
FTT H41  1H4  H 0 1 N N N 52.633 75.793 48.874 -1.142 -1.068 -2.891 H41  FTT 21 
FTT H42  2H4  H 0 1 N N N 54.083 76.205 47.997 -1.552 0.663  -2.871 H42  FTT 22 
FTT H51  1H5  H 0 1 N N N 52.820 76.081 45.831 0.581  1.154  -1.707 H51  FTT 23 
FTT H52  2H5  H 0 1 N N N 51.400 75.605 46.648 0.990  -0.577 -1.728 H52  FTT 24 
FTT H61  1H6  H 0 1 N N N 51.389 77.898 48.024 -1.040 -1.073 -0.395 H61  FTT 25 
FTT H62  2H6  H 0 1 N N N 52.847 78.367 47.310 -1.450 0.658  -0.375 H62  FTT 26 
FTT H71  1H7  H 0 1 N N N 51.578 77.911 44.887 0.683  1.150  0.788  H71  FTT 27 
FTT H72  2H7  H 0 1 N N N 50.124 77.895 45.811 1.093  -0.582 0.768  H72  FTT 28 
FTT H81  1H8  H 0 1 N N N 50.384 80.326 46.455 -0.938 -1.078 2.100  H81  FTT 29 
FTT H82  2H8  H 0 1 N N N 51.986 80.393 45.919 -1.347 0.654  2.121  H82  FTT 30 
FTT H91  1H9  H 0 1 N N N 51.321 80.800 43.670 0.785  1.145  3.284  H91  FTT 31 
FTT H92  2H9  H 0 1 N N N 50.459 79.340 43.591 1.195  -0.586 3.264  H92  FTT 32 
FTT H101 1H10 H 0 0 N N N 48.401 80.427 43.792 -0.836 -1.082 4.597  H101 FTT 33 
FTT H102 2H10 H 0 0 N N N 48.824 81.088 45.310 -1.245 0.649  4.617  H102 FTT 34 
FTT H111 1H11 H 0 0 N N N 48.477 83.113 44.042 0.888  1.140  5.781  H111 FTT 35 
FTT H112 2H11 H 0 0 N N N 50.174 83.012 43.983 1.297  -0.591 5.761  H112 FTT 36 
FTT H121 1H12 H 0 0 N N N 50.019 81.772 41.645 -0.733 -1.087 7.093  H121 FTT 37 
FTT H122 2H12 H 0 0 N N N 48.320 81.875 41.704 -1.143 0.644  7.113  H122 FTT 38 
FTT H131 1H13 H 0 0 N N N 48.465 84.506 41.775 0.990  1.135  8.277  H131 FTT 39 
FTT H132 2H13 H 0 0 N N N 50.152 84.433 41.780 1.400  -0.596 8.257  H132 FTT 40 
FTT H141 1H14 H 0 0 N N N 49.328 84.737 39.433 0.423  0.061  10.439 H141 FTT 41 
FTT H142 2H14 H 0 0 N N N 50.100 83.061 39.533 -1.041 0.639  9.610  H142 FTT 42 
FTT H143 3H14 H 0 0 N N N 48.413 83.134 39.527 -0.631 -1.092 9.590  H143 FTT 43 
FTT HO3  HO3  H 0 1 N N N 53.942 73.526 46.187 0.740  -1.675 -4.220 HO3  FTT 44 
FTT HO1  HO1  H 0 1 N N N 54.617 71.864 51.542 -0.127 0.153  -8.673 HO1  FTT 45 
# 
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 
FTT C1  C2   SING N N 1  
FTT C1  O2   DOUB N N 2  
FTT C1  O1   SING N N 3  
FTT C2  C3   SING N N 4  
FTT C2  H21  SING N N 5  
FTT C2  H22  SING N N 6  
FTT C3  C4   SING N N 7  
FTT C3  O3   SING N N 8  
FTT C3  H3   SING N N 9  
FTT C4  C5   SING N N 10 
FTT C4  H41  SING N N 11 
FTT C4  H42  SING N N 12 
FTT C5  C6   SING N N 13 
FTT C5  H51  SING N N 14 
FTT C5  H52  SING N N 15 
FTT C6  C7   SING N N 16 
FTT C6  H61  SING N N 17 
FTT C6  H62  SING N N 18 
FTT C7  C8   SING N N 19 
FTT C7  H71  SING N N 20 
FTT C7  H72  SING N N 21 
FTT C8  C9   SING N N 22 
FTT C8  H81  SING N N 23 
FTT C8  H82  SING N N 24 
FTT C9  C10  SING N N 25 
FTT C9  H91  SING N N 26 
FTT C9  H92  SING N N 27 
FTT C10 C11  SING N N 28 
FTT C10 H101 SING N N 29 
FTT C10 H102 SING N N 30 
FTT C11 C12  SING N N 31 
FTT C11 H111 SING N N 32 
FTT C11 H112 SING N N 33 
FTT C12 C13  SING N N 34 
FTT C12 H121 SING N N 35 
FTT C12 H122 SING N N 36 
FTT C13 C14  SING N N 37 
FTT C13 H131 SING N N 38 
FTT C13 H132 SING N N 39 
FTT C14 H141 SING N N 40 
FTT C14 H142 SING N N 41 
FTT C14 H143 SING N N 42 
FTT O3  HO3  SING N N 43 
FTT O1  HO1  SING N N 44 
# 
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 
FTT SMILES           ACDLabs              10.04 O=C(O)CC(O)CCCCCCCCCCC                                                                                     
FTT InChI            InChI                1.02b InChI=1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1/f/h16H 
FTT InChIKey         InChI                1.02b ATRNZOYKSNPPBF-HQTZDANRDV                                                                                  
FTT SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCC[C@@H](O)CC(O)=O                                                                                
FTT SMILES           CACTVS               3.341 CCCCCCCCCCC[CH](O)CC(O)=O                                                                                  
FTT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCC[C@H](CC(=O)O)O                                                                                 
FTT SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(CC(=O)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 
FTT "SYSTEMATIC NAME" ACDLabs              10.04 "(3R)-3-hydroxytetradecanoic acid" 
FTT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-hydroxytetradecanoic acid" 
# 
