data_F15
# 
_chem_comp.id                                    F15 
_chem_comp.name                                  "PENTADECANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H30 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-16 
_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                        242.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F15 
_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        1XV9 
_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 
F15 C1  C1  C 0 1 N N N 37.003 31.358 61.080 -0.168 0.000  -7.574 C1  F15 1  
F15 O2  O2  O 0 1 N N N 36.505 31.037 62.165 0.415  0.000  -8.782 O2  F15 2  
F15 O3  O3  O 0 1 N N N 37.883 30.650 60.595 -1.373 0.000  -7.485 O3  F15 3  
F15 C4  C4  C 0 1 N N N 36.474 32.615 60.249 0.678  0.000  -6.328 C4  F15 4  
F15 C5  C5  C 0 1 N N N 36.755 34.089 60.785 -0.227 0.000  -5.095 C5  F15 5  
F15 C6  C6  C 0 1 N N N 36.640 36.549 60.945 -0.273 0.000  -2.597 C6  F15 6  
F15 C7  C7  C 0 1 N N N 36.014 37.919 60.728 0.587  0.000  -1.331 C7  F15 7  
F15 C8  C8  C 0 1 N N N 36.114 35.364 60.117 0.632  0.000  -3.830 C8  F15 8  
F15 C9  C9  C 0 1 N N N 36.695 38.654 59.542 -0.318 0.000  -0.099 C9  F15 9  
F15 C10 C10 C 0 1 N N N 37.236 40.085 59.807 0.541  0.000  1.166  C10 F15 10 
F15 C11 C11 C 0 1 N N N 38.743 40.217 59.564 -0.364 0.000  2.399  C11 F15 11 
F15 C12 C12 C 0 1 N N N 39.315 41.005 58.327 0.495  0.000  3.664  C12 F15 12 
F15 C13 C13 C 0 1 N N N 40.877 40.800 58.053 -0.410 0.000  4.897  C13 F15 13 
F15 C2  C2  C 0 1 N N N 41.965 41.321 59.070 0.450  0.000  6.162  C2  F15 14 
F15 C3  C3  C 0 1 N N N 42.393 40.435 60.266 -0.455 0.000  7.395  C3  F15 15 
F15 C14 C14 C 0 1 N N N 42.965 39.103 59.817 0.404  0.000  8.660  C14 F15 16 
F15 C15 C15 C 0 1 N N N 43.514 38.405 61.047 -0.501 0.000  9.893  C15 F15 17 
F15 HO2 HO2 H 0 1 N N N 35.825 31.584 62.540 -0.128 0.000  -9.582 HO2 F15 18 
F15 H22 H22 H 0 1 N N N 35.406 32.497 60.150 1.307  0.890  -6.316 H22 F15 19 
F15 H23 H23 H 0 1 N N N 36.857 32.521 59.243 1.307  -0.890 -6.316 H23 F15 20 
F15 H24 H24 H 0 1 N N N 37.822 34.244 60.800 -0.856 -0.890 -5.106 H24 F15 21 
F15 H25 H25 H 0 1 N N N 36.463 34.124 61.825 -0.856 0.890  -5.106 H25 F15 22 
F15 H26 H26 H 0 1 N N N 36.496 36.321 61.990 -0.902 0.890  -2.608 H26 F15 23 
F15 H1  H1  H 0 1 N N N 37.709 36.626 60.806 -0.902 -0.890 -2.608 H1  F15 24 
F15 H27 H27 H 0 1 N N N 36.162 38.493 61.634 1.216  0.890  -1.320 H27 F15 25 
F15 H2  H2  H 0 1 N N N 34.943 37.830 60.594 1.216  -0.890 -1.320 H2  F15 26 
F15 H28 H28 H 0 1 N N N 35.036 35.352 60.160 1.262  0.890  -3.818 H28 F15 27 
F15 H29 H29 H 0 1 N N N 36.383 35.460 59.078 1.262  -0.890 -3.818 H29 F15 28 
F15 H30 H30 H 0 1 N N N 35.979 38.729 58.738 -0.948 -0.890 -0.110 H30 F15 29 
F15 H31 H31 H 0 1 N N N 37.479 38.025 59.153 -0.948 0.890  -0.110 H31 F15 30 
F15 H33 H33 H 0 1 N N N 36.717 40.803 59.207 1.170  0.890  1.177  H33 F15 31 
F15 H5  H5  H 0 1 N N N 37.042 40.341 60.839 1.170  -0.890 1.177  H5  F15 32 
F15 H34 H34 H 0 1 N N N 39.138 39.211 59.528 -0.993 -0.890 2.387  H34 F15 33 
F15 H6  H6  H 0 1 N N N 39.161 40.650 60.465 -0.993 0.890  2.387  H6  F15 34 
F15 H36 H36 H 0 1 N N N 39.121 42.057 58.449 1.125  0.890  3.675  H36 F15 35 
F15 H37 H37 H 0 1 N N N 38.779 40.712 57.439 1.125  -0.890 3.675  H37 F15 36 
F15 H3  H3  H 0 1 N N N 41.098 41.322 57.136 -1.039 -0.890 4.885  H3  F15 37 
F15 H4  H4  H 0 1 N N N 41.104 39.765 57.835 -1.039 0.890  4.885  H4  F15 38 
F15 H7  H7  H 0 1 N N N 41.704 42.298 59.453 1.079  0.890  6.173  H7  F15 39 
F15 H8  H8  H 0 1 N N N 42.880 41.460 58.512 1.079  -0.890 6.173  H8  F15 40 
F15 H9  H9  H 0 1 N N N 41.570 40.277 60.954 -1.085 -0.890 7.383  H9  F15 41 
F15 H10 H10 H 0 1 N N N 43.163 40.928 60.849 -1.085 0.890  7.383  H10 F15 42 
F15 H11 H11 H 0 1 N N N 43.738 39.278 59.090 1.033  0.890  8.671  H11 F15 43 
F15 H12 H12 H 0 1 N N N 42.210 38.514 59.325 1.033  -0.890 8.671  H12 F15 44 
F15 H13 H13 H 0 1 N N N 42.750 38.241 61.789 0.111  0.000  10.794 H13 F15 45 
F15 H14 H14 H 0 1 N N N 44.296 38.988 61.500 -1.130 0.890  9.881  H14 F15 46 
F15 H15 H15 H 0 1 N N N 43.917 37.452 60.743 -1.130 -0.890 9.881  H15 F15 47 
# 
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 
F15 C1  O2  SING N N 1  
F15 C1  O3  DOUB N N 2  
F15 C1  C4  SING N N 3  
F15 O2  HO2 SING N N 4  
F15 C4  C5  SING N N 5  
F15 C4  H22 SING N N 6  
F15 C4  H23 SING N N 7  
F15 C5  C8  SING N N 8  
F15 C5  H24 SING N N 9  
F15 C5  H25 SING N N 10 
F15 C6  C7  SING N N 11 
F15 C6  C8  SING N N 12 
F15 C6  H26 SING N N 13 
F15 C6  H1  SING N N 14 
F15 C7  C9  SING N N 15 
F15 C7  H27 SING N N 16 
F15 C7  H2  SING N N 17 
F15 C8  H28 SING N N 18 
F15 C8  H29 SING N N 19 
F15 C9  C10 SING N N 20 
F15 C9  H30 SING N N 21 
F15 C9  H31 SING N N 22 
F15 C10 C11 SING N N 23 
F15 C10 H33 SING N N 24 
F15 C10 H5  SING N N 25 
F15 C11 C12 SING N N 26 
F15 C11 H34 SING N N 27 
F15 C11 H6  SING N N 28 
F15 C12 C13 SING N N 29 
F15 C12 H36 SING N N 30 
F15 C12 H37 SING N N 31 
F15 C13 C2  SING N N 32 
F15 C13 H3  SING N N 33 
F15 C13 H4  SING N N 34 
F15 C2  C3  SING N N 35 
F15 C2  H7  SING N N 36 
F15 C2  H8  SING N N 37 
F15 C3  C14 SING N N 38 
F15 C3  H9  SING N N 39 
F15 C3  H10 SING N N 40 
F15 C14 C15 SING N N 41 
F15 C14 H11 SING N N 42 
F15 C14 H12 SING N N 43 
F15 C15 H13 SING N N 44 
F15 C15 H14 SING N N 45 
F15 C15 H15 SING N N 46 
# 
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 
F15 SMILES           ACDLabs              10.04 O=C(O)CCCCCCCCCCCCCC                                                                     
F15 InChI            InChI                1.02b InChI=1/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/f/h16H 
F15 InChIKey         InChI                1.02b WQEPLUUGTLDZJY-WYUMXYHSCK                                                                
F15 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCC(O)=O                                                                     
F15 SMILES           CACTVS               3.341 CCCCCCCCCCCCCCC(O)=O                                                                     
F15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCC(=O)O                                                                     
F15 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCC(=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 
F15 "SYSTEMATIC NAME" ACDLabs              10.04 "pentadecanoic acid" 
F15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "pentadecanoic acid" 
# 
