data_F23
# 
_chem_comp.id                                    F23 
_chem_comp.name                                  "TRICOSANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H46 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-04-30 
_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                        354.610 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F23 
_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        1LLF 
_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 
F23 O1   O1   O 0 1 N N N -2.606 -0.446 13.952 -12.413 -1.432 -0.016 O1   F23 1  
F23 O2   O2   O 0 1 N N N -3.013 0.586  15.719 -13.727 0.346  0.004  O2   F23 2  
F23 C1   C1   C 0 1 N N N -3.136 0.468  14.561 -12.513 -0.227 -0.002 C1   F23 3  
F23 C2   C2   C 0 1 N N N -4.026 1.396  13.921 -11.274 0.631  0.007  C2   F23 4  
F23 C3   C3   C 0 1 N N N -3.337 2.444  13.136 -10.033 -0.264 -0.003 C3   F23 5  
F23 C4   C4   C 0 1 N N N -4.196 3.655  13.004 -8.776  0.607  0.007  C4   F23 6  
F23 C5   C5   C 0 1 N N N -3.931 4.527  14.181 -7.535  -0.288 -0.003 C5   F23 7  
F23 C6   C6   C 0 1 N N N -4.707 5.807  14.238 -6.277  0.584  0.006  C6   F23 8  
F23 C7   C7   C 0 1 N N N -4.367 6.615  15.455 -5.037  -0.311 -0.003 C7   F23 9  
F23 C8   C8   C 0 1 N N N -5.143 6.233  16.668 -3.779  0.560  0.006  C8   F23 10 
F23 C9   C9   C 0 1 N N N -4.924 6.684  18.048 -2.538  -0.335 -0.004 C9   F23 11 
F23 C10  C10  C 0 1 N N N -5.819 7.871  18.444 -1.281  0.537  0.006  C10  F23 12 
F23 C11  C11  C 0 1 N N N -5.098 9.086  17.957 -0.040  -0.359 -0.004 C11  F23 13 
F23 C12  C12  C 0 1 N N N -5.808 10.331 17.768 1.218   0.513  0.006  C12  F23 14 
F23 C13  C13  C 0 1 N N N -6.162 11.006 19.081 2.459   -0.382 -0.004 C13  F23 15 
F23 C14  C14  C 0 1 N N N -6.599 12.431 18.745 3.716   0.489  0.005  C14  F23 16 
F23 C15  C15  C 0 1 N N N -5.404 13.365 18.409 4.957   -0.406 -0.004 C15  F23 17 
F23 C16  C16  C 0 1 N N N -5.971 14.783 18.221 6.214   0.466  0.005  C16  F23 18 
F23 C17  C17  C 0 1 N N N -4.865 15.834 17.955 7.455   -0.429 -0.005 C17  F23 19 
F23 C18  C18  C 0 1 N N N -4.401 15.832 16.479 8.713   0.442  0.005  C18  F23 20 
F23 C19  C19  C 0 1 N N N -5.326 16.607 15.502 9.954   -0.453 -0.005 C19  F23 21 
F23 C20  C20  C 0 1 N N N -4.767 16.629 14.129 11.211  0.419  0.005  C20  F23 22 
F23 C21  C21  C 0 1 N N N -3.627 17.667 13.967 12.452  -0.476 -0.005 C21  F23 23 
F23 C22  C22  C 0 1 N N N -3.327 17.926 12.473 13.710  0.395  0.004  C22  F23 24 
F23 C23  C23  C 0 1 N N N -2.010 18.717 12.358 14.950  -0.500 -0.005 C23  F23 25 
F23 HO2  HO2  H 0 1 N N N -3.426 1.298  16.193 -14.521 -0.205 -0.002 HO2  F23 26 
F23 H2A  H2A  H 0 1 N N N -4.583 1.832  14.614 -11.268 1.250  0.904  H2A  F23 27 
F23 H2B  H2B  H 0 1 N N N -4.632 0.894  13.320 -11.268 1.270  -0.876 H2B  F23 28 
F23 H3A  H3A  H 0 1 N N N -3.121 2.093  12.236 -10.039 -0.884 -0.900 H3A  F23 29 
F23 H3B  H3B  H 0 1 N N N -2.488 2.687  13.583 -10.039 -0.903 0.880  H3B  F23 30 
F23 H4A  H4A  H 0 1 N N N -5.151 3.395  12.980 -8.770  1.227  0.903  H4A  F23 31 
F23 H4B  H4B  H 0 1 N N N -3.981 4.137  12.167 -8.770  1.246  -0.876 H4B  F23 32 
F23 H5A  H5A  H 0 1 N N N -2.966 4.747  14.193 -7.541  -0.907 -0.900 H5A  F23 33 
F23 H5B  H5B  H 0 1 N N N -4.126 4.009  15.001 -7.541  -0.927 0.880  H5B  F23 34 
F23 H6A  H6A  H 0 1 N N N -5.675 5.601  14.243 -6.271  1.203  0.903  H6A  F23 35 
F23 H6B  H6B  H 0 1 N N N -4.514 6.341  13.427 -6.271  1.223  -0.877 H6B  F23 36 
F23 H7A  H7A  H 0 1 N N N -4.532 7.572  15.259 -5.043  -0.931 -0.900 H7A  F23 37 
F23 H7B  H7B  H 0 1 N N N -3.401 6.510  15.648 -5.043  -0.950 0.880  H7B  F23 38 
F23 H8A  H8A  H 0 1 N N N -6.084 6.464  16.463 -3.773  1.180  0.903  H8A  F23 39 
F23 H8B  H8B  H 0 1 N N N -5.105 5.245  16.705 -3.773  1.199  -0.877 H8B  F23 40 
F23 H9A  H9A  H 0 1 N N N -3.975 6.946  18.154 -2.544  -0.954 -0.900 H9A  F23 41 
F23 H9B  H9B  H 0 1 N N N -5.099 5.929  18.664 -2.544  -0.974 0.879  H9B  F23 42 
F23 H101 1H10 H 0 0 N N N -6.071 7.902  19.530 -1.275  1.156  0.903  H101 F23 43 
F23 H102 2H10 H 0 0 N N N -6.866 7.789  18.070 -1.275  1.175  -0.877 H102 F23 44 
F23 H111 1H11 H 0 0 N N N -4.583 8.828  17.002 -0.046  -0.978 -0.901 H111 F23 45 
F23 H112 2H11 H 0 0 N N N -4.233 9.275  18.635 -0.046  -0.997 0.879  H112 F23 46 
F23 H121 1H12 H 0 0 N N N -5.237 11.021 17.104 1.224   1.133  0.902  H121 F23 47 
F23 H122 2H12 H 0 0 N N N -6.715 10.183 17.136 1.224   1.152  -0.877 H122 F23 48 
F23 H131 1H13 H 0 0 N N N -5.338 10.965 19.831 2.453   -1.002 -0.901 H131 F23 49 
F23 H132 2H13 H 0 0 N N N -6.921 10.443 19.673 2.453   -1.021 0.879  H132 F23 50 
F23 H141 1H14 H 0 0 N N N -7.351 12.434 17.922 3.722   1.109  0.902  H141 F23 51 
F23 H142 2H14 H 0 0 N N N -7.223 12.860 19.563 3.722   1.128  -0.878 H142 F23 52 
F23 H151 1H15 H 0 0 N N N -4.808 13.014 17.534 4.951   -1.025 -0.901 H151 F23 53 
F23 H152 2H15 H 0 0 N N N -4.588 13.319 19.167 4.951   -1.045 0.879  H152 F23 54 
F23 H161 1H16 H 0 0 N N N -6.744 14.803 17.418 6.220   1.085  0.902  H161 F23 55 
F23 H162 2H16 H 0 0 N N N -6.606 15.079 19.089 6.220   1.105  -0.878 H162 F23 56 
F23 H171 1H17 H 0 0 N N N -5.190 16.852 18.275 7.449   -1.049 -0.901 H171 F23 57 
F23 H172 2H17 H 0 0 N N N -4.003 15.698 18.649 7.449   -1.068 0.878  H172 F23 58 
F23 H181 1H18 H 0 0 N N N -3.355 16.212 16.403 8.719   1.062  0.902  H181 F23 59 
F23 H182 2H18 H 0 0 N N N -4.254 14.786 16.122 8.719   1.081  -0.878 H182 F23 60 
F23 H191 1H19 H 0 0 N N N -5.540 17.637 15.872 9.948   -1.072 -0.902 H191 F23 61 
F23 H192 2H19 H 0 0 N N N -6.364 16.201 15.514 9.948   -1.092 0.878  H192 F23 62 
F23 H201 1H20 H 0 0 N N N -4.431 15.613 13.817 11.217  1.038  0.901  H201 F23 63 
F23 H202 2H20 H 0 0 N N N -5.569 16.793 13.372 11.217  1.058  -0.879 H202 F23 64 
F23 H211 1H21 H 0 0 N N N -2.711 17.363 14.525 12.446  -1.096 -0.902 H211 F23 65 
F23 H212 2H21 H 0 0 N N N -3.850 18.613 14.513 12.446  -1.115 0.878  H212 F23 66 
F23 H221 1H22 H 0 0 N N N -4.173 18.431 11.951 13.715  1.015  0.901  H221 F23 67 
F23 H222 2H22 H 0 0 N N N -3.312 16.986 11.873 13.715  1.034  -0.879 H222 F23 68 
F23 H231 1H23 H 0 0 N N N -2.025 19.657 12.958 15.846  0.121  0.001  H231 F23 69 
F23 H232 2H23 H 0 0 N N N -1.164 18.212 12.880 14.944  -1.139 0.878  H232 F23 70 
F23 H233 3H23 H 0 0 N N N -1.794 18.904 11.280 14.944  -1.120 -0.902 H233 F23 71 
# 
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 
F23 O1  C1   DOUB N N 1  
F23 O2  C1   SING N N 2  
F23 O2  HO2  SING N N 3  
F23 C1  C2   SING N N 4  
F23 C2  C3   SING N N 5  
F23 C2  H2A  SING N N 6  
F23 C2  H2B  SING N N 7  
F23 C3  C4   SING N N 8  
F23 C3  H3A  SING N N 9  
F23 C3  H3B  SING N N 10 
F23 C4  C5   SING N N 11 
F23 C4  H4A  SING N N 12 
F23 C4  H4B  SING N N 13 
F23 C5  C6   SING N N 14 
F23 C5  H5A  SING N N 15 
F23 C5  H5B  SING N N 16 
F23 C6  C7   SING N N 17 
F23 C6  H6A  SING N N 18 
F23 C6  H6B  SING N N 19 
F23 C7  C8   SING N N 20 
F23 C7  H7A  SING N N 21 
F23 C7  H7B  SING N N 22 
F23 C8  C9   SING N N 23 
F23 C8  H8A  SING N N 24 
F23 C8  H8B  SING N N 25 
F23 C9  C10  SING N N 26 
F23 C9  H9A  SING N N 27 
F23 C9  H9B  SING N N 28 
F23 C10 C11  SING N N 29 
F23 C10 H101 SING N N 30 
F23 C10 H102 SING N N 31 
F23 C11 C12  SING N N 32 
F23 C11 H111 SING N N 33 
F23 C11 H112 SING N N 34 
F23 C12 C13  SING N N 35 
F23 C12 H121 SING N N 36 
F23 C12 H122 SING N N 37 
F23 C13 C14  SING N N 38 
F23 C13 H131 SING N N 39 
F23 C13 H132 SING N N 40 
F23 C14 C15  SING N N 41 
F23 C14 H141 SING N N 42 
F23 C14 H142 SING N N 43 
F23 C15 C16  SING N N 44 
F23 C15 H151 SING N N 45 
F23 C15 H152 SING N N 46 
F23 C16 C17  SING N N 47 
F23 C16 H161 SING N N 48 
F23 C16 H162 SING N N 49 
F23 C17 C18  SING N N 50 
F23 C17 H171 SING N N 51 
F23 C17 H172 SING N N 52 
F23 C18 C19  SING N N 53 
F23 C18 H181 SING N N 54 
F23 C18 H182 SING N N 55 
F23 C19 C20  SING N N 56 
F23 C19 H191 SING N N 57 
F23 C19 H192 SING N N 58 
F23 C20 C21  SING N N 59 
F23 C20 H201 SING N N 60 
F23 C20 H202 SING N N 61 
F23 C21 C22  SING N N 62 
F23 C21 H211 SING N N 63 
F23 C21 H212 SING N N 64 
F23 C22 C23  SING N N 65 
F23 C22 H221 SING N N 66 
F23 C22 H222 SING N N 67 
F23 C23 H231 SING N N 68 
F23 C23 H232 SING N N 69 
F23 C23 H233 SING N N 70 
# 
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 
F23 SMILES           ACDLabs              10.04 O=C(O)CCCCCCCCCCCCCCCCCCCCCC                                                                                     
F23 InChI            InChI                1.02b InChI=1/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)/f/h24H 
F23 InChIKey         InChI                1.02b XEZVDURJDFGERA-LQFNOIFHCP                                                                                        
F23 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCCCCCCC(O)=O                                                                                     
F23 SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCCCCCCC(O)=O                                                                                     
F23 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCCCCCCC(=O)O                                                                                     
F23 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCCCCCCC(=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 
F23 "SYSTEMATIC NAME" ACDLabs              10.04 "tricosanoic acid" 
F23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tricosanoic acid" 
# 
