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 2011-06-04 _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 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" F23 InChI InChI 1.03 "InChI=1S/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)" F23 InChIKey InChI 1.03 XEZVDURJDFGERA-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F23 "Create component" 2002-04-30 RCSB F23 "Modify descriptor" 2011-06-04 RCSB #