data_HO2
# 
_chem_comp.id                                    HO2 
_chem_comp.name                                  "(9E,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H32 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-05 
_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                        296.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HO2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3DBM 
_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 
HO2 C18  C18  C 0 1 N N N 50.016 36.683 17.938 -9.941  3.109  -0.331 C18  HO2 1  
HO2 C17  C17  C 0 1 N N N 48.539 36.988 17.680 -9.333  1.792  0.156  C17  HO2 2  
HO2 C16  C16  C 0 1 N N N 47.628 36.116 18.548 -7.910  1.656  -0.388 C16  HO2 3  
HO2 C15  C15  C 0 1 N N N 46.157 36.320 18.177 -7.302  0.339  0.099  C15  HO2 4  
HO2 C14  C14  C 0 1 N N N 45.249 35.355 18.946 -5.878  0.202  -0.445 C14  HO2 5  
HO2 C13  C13  C 0 1 N N S 43.809 35.417 18.430 -5.271  -1.115 0.042  C13  HO2 6  
HO2 O21  O21  O 0 1 N N N 42.993 34.460 19.112 -5.130  -1.078 1.464  O21  HO2 7  
HO2 C12  C12  C 0 1 N N N 43.799 35.110 16.932 -3.917  -1.309 -0.592 C12  HO2 8  
HO2 C11  C11  C 0 1 N N N 42.621 35.242 16.207 -2.849  -1.513 0.172  C11  HO2 9  
HO2 C10  C10  C 0 1 N N N 42.616 34.970 14.844 -1.528  -1.702 -0.447 C10  HO2 10 
HO2 C09  C09  C 0 1 N N N 43.785 34.566 14.208 -0.460  -1.907 0.316  C09  HO2 11 
HO2 C08  C08  C 0 1 N N N 43.787 34.303 12.843 0.893   -2.101 -0.317 C08  HO2 12 
HO2 C07  C07  C 0 1 N N N 43.594 35.596 12.046 1.880   -1.087 0.266  C07  HO2 13 
HO2 C06  C06  C 0 1 N N N 43.929 35.393 10.567 3.254   -1.283 -0.377 C06  HO2 14 
HO2 C05  C05  C 0 1 N N N 45.374 34.908 10.424 4.240   -0.269 0.206  C05  HO2 15 
HO2 C04  C04  C 0 1 N N N 45.808 34.745 8.965  5.614   -0.466 -0.437 C04  HO2 16 
HO2 C03  C03  C 0 1 N N N 45.969 36.089 8.250  6.600   0.548  0.147  C03  HO2 17 
HO2 C02  C02  C 0 1 N N N 44.630 36.809 8.081  7.974   0.352  -0.497 C02  HO2 18 
HO2 C01  C01  C 0 1 N N N 43.637 35.918 7.332  8.945   1.350  0.078  C01  HO2 19 
HO2 O20  O20  O 0 1 N N N 43.644 35.974 6.083  8.576   2.138  0.916  O20  HO2 20 
HO2 O19  O19  O 0 1 N N N 42.900 35.192 8.036  10.220  1.365  -0.342 O19  HO2 21 
HO2 H18  H18  H 0 1 N N N 50.549 36.610 16.978 -10.955 3.207  0.056  H18  HO2 22 
HO2 H18A H18A H 0 0 N N N 50.457 37.490 18.541 -9.334  3.943  0.024  H18A HO2 23 
HO2 H18B H18B H 0 0 N N N 50.104 35.730 18.480 -9.966  3.117  -1.421 H18B HO2 24 
HO2 H17  H17  H 0 1 N N N 48.348 38.045 17.916 -9.308  1.785  1.245  H17  HO2 25 
HO2 H17A H17A H 0 0 N N N 48.320 36.774 16.623 -9.939  0.959  -0.199 H17A HO2 26 
HO2 H16  H16  H 0 1 N N N 47.892 35.059 18.394 -7.935  1.663  -1.478 H16  HO2 27 
HO2 H16A H16A H 0 0 N N N 47.767 36.402 19.601 -7.303  2.489  -0.033 H16A HO2 28 
HO2 H15  H15  H 0 1 N N N 45.868 37.352 18.423 -7.277  0.331  1.189  H15  HO2 29 
HO2 H15A H15A H 0 0 N N N 46.040 36.125 17.101 -7.908  -0.495 -0.256 H15A HO2 30 
HO2 H14  H14  H 0 1 N N N 45.629 34.331 18.818 -5.904  0.209  -1.535 H14  HO2 31 
HO2 H14A H14A H 0 0 N N N 45.252 35.645 20.007 -5.272  1.035  -0.090 H14A HO2 32 
HO2 H13  H13  H 0 1 N N N 43.407 36.424 18.614 -5.924  -1.942 -0.237 H13  HO2 33 
HO2 HO21 HO21 H 0 0 N N N 42.812 33.728 18.534 -4.560  -0.365 1.784  HO21 HO2 34 
HO2 H12  H12  H 0 1 N N N 44.705 34.791 16.439 -3.815  -1.281 -1.667 H12  HO2 35 
HO2 H11  H11  H 0 1 N N N 41.713 35.555 16.701 -2.951  -1.541 1.247  H11  HO2 36 
HO2 H10  H10  H 0 1 N N N 41.702 35.073 14.277 -1.426  -1.674 -1.522 H10  HO2 37 
HO2 H09  H09  H 0 1 N N N 44.696 34.456 14.778 -0.562  -1.935 1.391  H09  HO2 38 
HO2 H08  H08  H 0 1 N N N 44.750 33.849 12.565 1.249   -3.111 -0.115 H08  HO2 39 
HO2 H08A H08A H 0 0 N N N 42.960 33.616 12.612 0.815   -1.952 -1.394 H08A HO2 40 
HO2 H07  H07  H 0 1 N N N 42.544 35.914 12.133 1.525   -0.076 0.063  H07  HO2 41 
HO2 H07A H07A H 0 0 N N N 44.271 36.361 12.454 1.958   -1.235 1.343  H07A HO2 42 
HO2 H06  H06  H 0 1 N N N 43.248 34.642 10.139 3.609   -2.293 -0.175 H06  HO2 43 
HO2 H06A H06A H 0 0 N N N 43.812 36.348 10.034 3.175   -1.135 -1.454 H06A HO2 44 
HO2 H05  H05  H 0 1 N N N 46.035 35.646 10.901 3.885   0.741  0.004  H05  HO2 45 
HO2 H05A H05A H 0 0 N N N 45.440 33.919 10.902 4.318   -0.417 1.283  H05A HO2 46 
HO2 H04  H04  H 0 1 N N N 46.775 34.221 8.945  5.969   -1.476 -0.234 H04  HO2 47 
HO2 H04A H04A H 0 0 N N N 45.025 34.177 8.442  5.535   -0.317 -1.514 H04A HO2 48 
HO2 H03  H03  H 0 1 N N N 46.639 36.727 8.845  6.245   1.559  -0.056 H03  HO2 49 
HO2 H03A H03A H 0 0 N N N 46.383 35.897 7.249  6.679   0.400  1.224  H03A HO2 50 
HO2 H02  H02  H 0 1 N N N 44.222 37.050 9.074  8.329   -0.659 -0.294 H02  HO2 51 
HO2 H02A H02A H 0 0 N N N 44.790 37.731 7.503  7.896   0.500  -1.574 H02A HO2 52 
HO2 HO19 HO19 H 0 0 N N N 42.333 34.677 7.475  10.806  2.023  0.056  HO19 HO2 53 
# 
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 
HO2 C17 C18  SING N N 1  
HO2 C18 H18  SING N N 2  
HO2 C18 H18A SING N N 3  
HO2 C18 H18B SING N N 4  
HO2 C17 C16  SING N N 5  
HO2 C17 H17  SING N N 6  
HO2 C17 H17A SING N N 7  
HO2 C15 C16  SING N N 8  
HO2 C16 H16  SING N N 9  
HO2 C16 H16A SING N N 10 
HO2 C15 C14  SING N N 11 
HO2 C15 H15  SING N N 12 
HO2 C15 H15A SING N N 13 
HO2 C13 C14  SING N N 14 
HO2 C14 H14  SING N N 15 
HO2 C14 H14A SING N N 16 
HO2 C12 C13  SING N N 17 
HO2 C13 O21  SING N N 18 
HO2 C13 H13  SING N N 19 
HO2 O21 HO21 SING N N 20 
HO2 C11 C12  DOUB N N 21 
HO2 C12 H12  SING N E 22 
HO2 C10 C11  SING N N 23 
HO2 C11 H11  SING N N 24 
HO2 C09 C10  DOUB N N 25 
HO2 C10 H10  SING N E 26 
HO2 C08 C09  SING N N 27 
HO2 C09 H09  SING N N 28 
HO2 C07 C08  SING N N 29 
HO2 C08 H08  SING N N 30 
HO2 C08 H08A SING N N 31 
HO2 C06 C07  SING N N 32 
HO2 C07 H07  SING N N 33 
HO2 C07 H07A SING N N 34 
HO2 C05 C06  SING N N 35 
HO2 C06 H06  SING N N 36 
HO2 C06 H06A SING N N 37 
HO2 C04 C05  SING N N 38 
HO2 C05 H05  SING N N 39 
HO2 C05 H05A SING N N 40 
HO2 C03 C04  SING N N 41 
HO2 C04 H04  SING N N 42 
HO2 C04 H04A SING N N 43 
HO2 C02 C03  SING N N 44 
HO2 C03 H03  SING N N 45 
HO2 C03 H03A SING N N 46 
HO2 C01 C02  SING N N 47 
HO2 C02 H02  SING N N 48 
HO2 C02 H02A SING N N 49 
HO2 O20 C01  DOUB N N 50 
HO2 C01 O19  SING N N 51 
HO2 O19 HO19 SING N N 52 
# 
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 
HO2 SMILES           ACDLabs              10.04 O=C(O)CCCCCCC/C=C/C=C/C(O)CCCCC                                                                                                                               
HO2 InChI            InChI                1.02b InChI=1/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+/t17-/m0/s1/f/h20H 
HO2 InChIKey         InChI                1.02b HNICUWMFWZBIFP-OVMAFXMXDZ                                                                                                                                     
HO2 SMILES_CANONICAL CACTVS               3.341 CCCCC[C@H](O)/C=C/C=C/CCCCCCCC(O)=O                                                                                                                           
HO2 SMILES           CACTVS               3.341 CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O                                                                                                                               
HO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC[C@@H](\C=C\C=C\CCCCCCCC(=O)O)O                                                                                                                          
HO2 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC(C=CC=CCCCCCCCC(=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 
HO2 "SYSTEMATIC NAME" ACDLabs              10.04 "(9E,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid" 
HO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(9E,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid" 
# 
