data_HXA
# 
_chem_comp.id                                    HXA 
_chem_comp.name                                  "DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H32 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-03 
_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                        328.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HXA 
_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        1FDQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
HXA C1   C1   C 0 1 N N N 19.934 31.515 17.457 -0.924 -0.263 -8.619  C1   HXA 1  
HXA O1   O1   O 0 1 N N N 18.736 31.252 17.436 -0.422 -1.359 -8.540  O1   HXA 2  
HXA O2   O2   O 0 1 N N N 20.759 31.271 16.405 -1.922 -0.044 -9.490  O2   HXA 3  
HXA C2   C2   C 0 1 N N N 20.648 32.115 18.645 -0.431 0.856  -7.740  C2   HXA 4  
HXA C3   C3   C 0 1 N N N 19.985 31.481 19.898 0.700  0.344  -6.848  C3   HXA 5  
HXA C4   C4   C 0 1 N N N 19.658 32.495 20.980 1.193  1.464  -5.969  C4   HXA 6  
HXA C5   C5   C 0 1 N N N 20.120 32.532 22.237 1.270  1.295  -4.673  C5   HXA 7  
HXA C6   C6   C 0 1 N N N 21.090 31.550 22.867 1.031  -0.068 -4.076  C6   HXA 8  
HXA C7   C7   C 0 1 N N N 21.410 31.823 24.326 2.184  -0.432 -3.177  C7   HXA 9  
HXA C8   C8   C 0 1 N N N 22.359 31.207 25.045 1.986  -0.599 -1.893  C8   HXA 10 
HXA C9   C9   C 0 1 N N N 23.329 30.141 24.567 0.647  -0.266 -1.287  C9   HXA 11 
HXA C10  C10  C 0 1 N N N 24.624 30.743 24.056 0.040  -1.511 -0.694  C10  HXA 12 
HXA C11  C11  C 0 1 N N N 25.446 30.249 23.122 -0.379 -1.508 0.545   C11  HXA 13 
HXA C12  C12  C 0 1 N N N 25.312 28.966 22.324 -0.415 -0.220 1.326   C12  HXA 14 
HXA C13  C13  C 0 1 N N N 25.381 29.234 20.833 -1.788 -0.028 1.917   C13  HXA 15 
HXA C14  C14  C 0 1 N N N 24.385 29.157 19.939 -1.924 0.189  3.201   C14  HXA 16 
HXA C15  C15  C 0 1 N N N 22.941 28.783 20.198 -0.704 0.338  4.073   C15  HXA 17 
HXA C16  C16  C 0 1 N N N 22.709 27.286 20.282 -0.796 1.628  4.848   C16  HXA 18 
HXA C17  C17  C 0 1 N N N 21.564 26.681 20.626 -0.652 1.621  6.150   C17  HXA 19 
HXA C18  C18  C 0 1 N N N 20.251 27.329 21.019 -0.227 0.359  6.855   C18  HXA 20 
HXA C19  C19  C 0 1 N N N 20.188 27.640 22.504 0.960  0.651  7.736   C19  HXA 21 
HXA C20  C20  C 0 1 N N N 19.119 27.565 23.306 0.936  0.311  9.001   C20  HXA 22 
HXA C21  C21  C 0 1 N N N 17.725 27.124 22.908 -0.200 -0.519 9.537   C21  HXA 23 
HXA C22  C22  C 0 1 N N N 16.824 26.917 24.133 0.361  -1.735 10.277  C22  HXA 24 
HXA HO2  HO2  H 0 1 N N N 21.686 31.474 16.421 -2.239 -0.763 -10.054 HO2  HXA 25 
HXA H21  1H2  H 0 1 N N N 21.755 31.987 18.612 -1.250 1.216  -7.117  H21  HXA 26 
HXA H22  2H2  H 0 1 N N N 20.643 33.230 18.652 -0.063 1.671  -8.363  H22  HXA 27 
HXA H31  1H3  H 0 1 N N N 19.078 30.897 19.614 1.519  -0.015 -7.471  H31  HXA 28 
HXA H32  2H3  H 0 1 N N N 20.614 30.655 20.305 0.332  -0.470 -6.225  H32  HXA 29 
HXA H4   H4   H 0 1 N N N 18.971 33.344 20.827 1.484  2.407  -6.408  H4   HXA 30 
HXA H5   H5   H 0 1 N N N 19.688 33.396 22.769 1.505  2.131  -4.031  H5   HXA 31 
HXA H61  1H6  H 0 1 N N N 20.720 30.505 22.740 0.946  -0.804 -4.875  H61  HXA 32 
HXA H62  2H6  H 0 1 N N N 22.029 31.495 22.268 0.108  -0.053 -3.495  H62  HXA 33 
HXA H7   H7   H 0 1 N N N 20.883 32.567 24.945 3.174  -0.556 -3.592  H7   HXA 34 
HXA H8   H8   H 0 1 N N N 22.340 31.595 26.077 2.783  -0.975 -1.268  H8   HXA 35 
HXA H91  1H9  H 0 1 N N N 23.520 29.381 25.360 -0.012 0.127  -2.059  H91  HXA 36 
HXA H92  2H9  H 0 1 N N N 22.859 29.479 23.801 0.779  0.481  -0.505  H92  HXA 37 
HXA H10  H10  H 0 1 N N N 25.036 31.697 24.424 -0.047 -2.406 -1.293  H10  HXA 38 
HXA H11  H11  H 0 1 N N N 26.291 30.946 23.001 -0.701 -2.429 1.009   H11  HXA 39 
HXA H121 1H12 H 0 0 N N N 26.066 28.207 22.638 -0.184 0.613  0.662   H121 HXA 40 
HXA H122 2H12 H 0 0 N N N 24.385 28.409 22.597 0.322  -0.260 2.128   H122 HXA 41 
HXA H13  H13  H 0 1 N N N 26.306 29.533 20.314 -2.660 -0.069 1.280   H13  HXA 42 
HXA H14  H14  H 0 1 N N N 24.773 29.414 18.939 -2.910 0.260  3.635   H14  HXA 43 
HXA H151 1H15 H 0 0 N N N 22.559 29.293 21.112 0.189  0.352  3.449   H151 HXA 44 
HXA H152 2H15 H 0 0 N N N 22.271 29.243 19.435 -0.649 -0.499 4.768   H152 HXA 45 
HXA H16  H16  H 0 1 N N N 23.482 26.530 20.061 -0.980 2.557  4.330   H16  HXA 46 
HXA H17  H17  H 0 1 N N N 21.710 25.588 20.583 -0.838 2.521  6.718   H17  HXA 47 
HXA H181 1H18 H 0 0 N N N 20.051 28.239 20.407 0.044  -0.395 6.117   H181 HXA 48 
HXA H182 2H18 H 0 0 N N N 19.382 26.707 20.699 -1.050 -0.010 7.466   H182 HXA 49 
HXA H19  H19  H 0 1 N N N 21.057 27.973 23.094 1.830  1.140  7.324   H19  HXA 50 
HXA H20  H20  H 0 1 N N N 19.395 27.876 24.327 1.732  0.627  9.659   H20  HXA 51 
HXA H211 1H21 H 0 0 N N N 17.266 27.833 22.180 -0.826 -0.855 8.710   H211 HXA 52 
HXA H212 2H21 H 0 0 N N N 17.754 26.212 22.266 -0.796 0.080  10.224  H212 HXA 53 
HXA H221 1H22 H 0 0 N N N 15.798 26.592 23.840 -0.460 -2.336 10.665  H221 HXA 54 
HXA H222 2H22 H 0 0 N N N 17.283 26.207 24.860 0.958  -2.335 9.590   H222 HXA 55 
HXA H223 3H22 H 0 0 N N N 16.794 27.828 24.774 0.987  -1.399 11.104  H223 HXA 56 
# 
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 
HXA C1  O1   DOUB N N 1  
HXA C1  O2   SING N N 2  
HXA C1  C2   SING N N 3  
HXA O2  HO2  SING N N 4  
HXA C2  C3   SING N N 5  
HXA C2  H21  SING N N 6  
HXA C2  H22  SING N N 7  
HXA C3  C4   SING N N 8  
HXA C3  H31  SING N N 9  
HXA C3  H32  SING N N 10 
HXA C4  C5   DOUB N Z 11 
HXA C4  H4   SING N N 12 
HXA C5  C6   SING N N 13 
HXA C5  H5   SING N N 14 
HXA C6  C7   SING N N 15 
HXA C6  H61  SING N N 16 
HXA C6  H62  SING N N 17 
HXA C7  C8   DOUB N Z 18 
HXA C7  H7   SING N N 19 
HXA C8  C9   SING N N 20 
HXA C8  H8   SING N N 21 
HXA C9  C10  SING N N 22 
HXA C9  H91  SING N N 23 
HXA C9  H92  SING N N 24 
HXA C10 C11  DOUB N Z 25 
HXA C10 H10  SING N N 26 
HXA C11 C12  SING N N 27 
HXA C11 H11  SING N N 28 
HXA C12 C13  SING N N 29 
HXA C12 H121 SING N N 30 
HXA C12 H122 SING N N 31 
HXA C13 C14  DOUB N Z 32 
HXA C13 H13  SING N N 33 
HXA C14 C15  SING N N 34 
HXA C14 H14  SING N N 35 
HXA C15 C16  SING N N 36 
HXA C15 H151 SING N N 37 
HXA C15 H152 SING N N 38 
HXA C16 C17  DOUB N Z 39 
HXA C16 H16  SING N N 40 
HXA C17 C18  SING N N 41 
HXA C17 H17  SING N N 42 
HXA C18 C19  SING N N 43 
HXA C18 H181 SING N N 44 
HXA C18 H182 SING N N 45 
HXA C19 C20  DOUB N Z 46 
HXA C19 H19  SING N N 47 
HXA C20 C21  SING N N 48 
HXA C20 H20  SING N N 49 
HXA C21 C22  SING N N 50 
HXA C21 H211 SING N N 51 
HXA C21 H212 SING N N 52 
HXA C22 H221 SING N N 53 
HXA C22 H222 SING N N 54 
HXA C22 H223 SING N N 55 
# 
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 
HXA SMILES           ACDLabs              10.04 O=C(O)CC\C=C/C/C=C\C\C=C/C\C=C/C\C=C/C\C=C/CC                                                                                                                                                       
HXA InChI            InChI                1.02b InChI=1/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/f/h23H 
HXA InChIKey         InChI                1.02b MBMBGCFOFBJSGT-YALXRAKKDU                                                                                                                                                                           
HXA SMILES_CANONICAL CACTVS               3.341 CC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCC(O)=O                                                                                                                                                       
HXA SMILES           CACTVS               3.341 CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O                                                                                                                                                                   
HXA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O                                                                                                                                                       
HXA SMILES           "OpenEye OEToolkits" 1.5.0 CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=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 
HXA "SYSTEMATIC NAME" ACDLabs              10.04 "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid" 
HXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid" 
# 
