data_243
# 
_chem_comp.id                                    243 
_chem_comp.name                                  "(9Z,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                     2007-07-17 
_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                     243 
_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        2RCO 
_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 
243 OAS  OAS  O 0 1 N N N -0.601 32.927 26.252 -9.115 -2.426 -0.086 OAS  243 1  
243 CAA  CAA  C 0 1 N N N -1.195 32.082 25.507 -8.226 -1.466 0.215  CAA  243 2  
243 OAT  OAT  O 0 1 N N N -2.425 31.811 25.601 -8.521 -0.592 0.995  OAT  243 3  
243 CAB  CAB  C 0 1 N N N -0.411 31.311 24.453 -6.859 -1.480 -0.420 CAB  243 4  
243 CAC  CAC  C 0 1 N N N 0.936  30.758 24.958 -6.048 -0.287 0.089  CAC  243 5  
243 CAD  CAD  C 0 1 N N N 0.807  29.861 26.193 -4.661 -0.301 -0.556 CAD  243 6  
243 CAE  CAE  C 0 1 N N N -0.146 28.692 25.917 -3.849 0.892  -0.047 CAE  243 7  
243 CAF  CAF  C 0 1 N N N -0.161 27.722 27.088 -2.462 0.878  -0.692 CAF  243 8  
243 CAG  CAG  C 0 1 N N N -1.335 26.745 26.977 -1.651 2.072  -0.183 CAG  243 9  
243 CAH  CAH  C 0 1 N N N -1.350 25.852 28.197 -0.264 2.057  -0.827 CAH  243 10 
243 CAI  CAI  C 0 1 N N N -1.954 26.528 29.424 0.535  3.233  -0.326 CAI  243 11 
243 CAJ  CAJ  C 0 1 N N N -1.271 26.825 30.547 1.734  3.040  0.214  CAJ  243 12 
243 CAK  CAK  C 0 1 N N N 0.050  26.693 30.754 2.340  1.699  0.199  CAK  243 13 
243 CAL  CAL  C 0 1 N N N 0.573  27.111 31.917 3.489  1.483  0.831  CAL  243 14 
243 CAM  CAM  C 0 1 N N S 2.051  27.296 32.234 4.110  0.110  0.815  CAM  243 15 
243 OAU  OAU  O 0 1 N N N 2.349  26.576 33.451 3.345  -0.750 -0.032 OAU  243 16 
243 CAN  CAN  C 0 1 N N N 2.985  26.808 31.140 5.543  0.204  0.286  CAN  243 17 
243 CAO  CAO  C 0 1 N N N 3.102  27.832 30.017 6.214  -1.167 0.386  CAO  243 18 
243 CAP  CAP  C 0 1 N N N 4.201  27.440 29.042 7.647  -1.073 -0.143 CAP  243 19 
243 CAQ  CAQ  C 0 1 N N N 3.806  26.358 28.069 8.319  -2.444 -0.042 CAQ  243 20 
243 CAR  CAR  C 0 1 N N N 5.043  26.009 27.258 9.752  -2.349 -0.572 CAR  243 21 
243 HOAS HOAS H 0 0 N N N -1.223 33.301 26.865 -9.979 -2.375 0.347  HOAS 243 22 
243 HAB  HAB  H 0 1 N N N -1.027 30.461 24.125 -6.346 -2.406 -0.159 HAB  243 23 
243 HABA HABA H 0 0 N N N -0.185 32.016 23.640 -6.961 -1.415 -1.503 HABA 243 24 
243 HAC  HAC  H 0 1 N N N 1.386  30.164 24.149 -6.561 0.639  -0.172 HAC  243 25 
243 HACA HACA H 0 0 N N N 1.554  31.621 25.247 -5.946 -0.352 1.172  HACA 243 26 
243 HAD  HAD  H 0 1 N N N 1.799  29.462 26.453 -4.148 -1.227 -0.295 HAD  243 27 
243 HADA HADA H 0 0 N N N 0.404  30.458 27.024 -4.762 -0.235 -1.639 HADA 243 28 
243 HAE  HAE  H 0 1 N N N -1.162 29.085 25.763 -4.362 1.818  -0.308 HAE  243 29 
243 HAEA HAEA H 0 0 N N N 0.199  28.158 25.019 -3.747 0.827  1.036  HAEA 243 30 
243 HAF  HAF  H 0 1 N N N 0.780  27.152 27.092 -1.949 -0.047 -0.430 HAF  243 31 
243 HAFA HAFA H 0 0 N N N -0.270 28.297 28.019 -2.564 0.944  -1.775 HAFA 243 32 
243 HAG  HAG  H 0 1 N N N -2.279 27.307 26.919 -2.164 2.997  -0.444 HAG  243 33 
243 HAGA HAGA H 0 0 N N N -1.224 26.133 26.070 -1.549 2.006  0.901  HAGA 243 34 
243 HAH  HAH  H 0 1 N N N -1.949 24.959 27.964 0.249  1.132  -0.566 HAH  243 35 
243 HAHA HAHA H 0 0 N N N -0.306 25.603 28.437 -0.366 2.123  -1.911 HAHA 243 36 
243 HAI  HAI  H 0 1 N N N -3.002 26.787 29.390 0.134  4.232  -0.405 HAI  243 37 
243 HAJ  HAJ  H 0 1 N N N -1.850 27.212 31.372 2.263  3.867  0.664  HAJ  243 38 
243 HAK  HAK  H 0 1 N N N 0.682  26.257 29.995 1.852  0.892  -0.326 HAK  243 39 
243 HAL  HAL  H 0 1 N N N -0.125 27.339 32.709 3.978  2.290  1.355  HAL  243 40 
243 HAM  HAM  H 0 1 N N N 2.223  28.378 32.333 4.122  -0.295 1.827  HAM  243 41 
243 HOAU HOAU H 0 0 N N N 2.414  25.647 33.262 3.291  -0.451 -0.950 HOAU 243 42 
243 HAN  HAN  H 0 1 N N N 3.982  26.638 31.572 5.525  0.524  -0.756 HAN  243 43 
243 HANA HANA H 0 0 N N N 2.576  25.876 30.722 6.102  0.927  0.878  HANA 243 44 
243 HAO  HAO  H 0 1 N N N 2.145  27.883 29.477 6.232  -1.487 1.428  HAO  243 45 
243 HAOA HAOA H 0 0 N N N 3.350  28.810 30.455 5.655  -1.890 -0.207 HAOA 243 46 
243 HAP  HAP  H 0 1 N N N 4.474  28.334 28.462 7.629  -0.752 -1.185 HAP  243 47 
243 HAPA HAPA H 0 0 N N N 5.033  27.042 29.642 8.207  -0.349 0.450  HAPA 243 48 
243 HAQ  HAQ  H 0 1 N N N 3.444  25.472 28.612 8.337  -2.764 0.999  HAQ  243 49 
243 HAQA HAQA H 0 0 N N N 2.994  26.703 27.412 7.760  -3.167 -0.635 HAQA 243 50 
243 HAR  HAR  H 0 1 N N N 4.773  25.925 26.195 10.230 -3.326 -0.500 HAR  243 51 
243 HARA HARA H 0 0 N N N 5.798  26.799 27.383 9.734  -2.029 -1.613 HARA 243 52 
243 HARB HARB H 0 0 N N N 5.453  25.051 27.609 10.311 -1.626 0.021  HARB 243 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 
243 CAA OAS  SING N N 1  
243 OAS HOAS SING N N 2  
243 CAB CAA  SING N N 3  
243 CAA OAT  DOUB N N 4  
243 CAB CAC  SING N N 5  
243 CAB HAB  SING N N 6  
243 CAB HABA SING N N 7  
243 CAC CAD  SING N N 8  
243 CAC HAC  SING N N 9  
243 CAC HACA SING N N 10 
243 CAE CAD  SING N N 11 
243 CAD HAD  SING N N 12 
243 CAD HADA SING N N 13 
243 CAE CAF  SING N N 14 
243 CAE HAE  SING N N 15 
243 CAE HAEA SING N N 16 
243 CAG CAF  SING N N 17 
243 CAF HAF  SING N N 18 
243 CAF HAFA SING N N 19 
243 CAG CAH  SING N N 20 
243 CAG HAG  SING N N 21 
243 CAG HAGA SING N N 22 
243 CAH CAI  SING N N 23 
243 CAH HAH  SING N N 24 
243 CAH HAHA SING N N 25 
243 CAI CAJ  DOUB N Z 26 
243 CAI HAI  SING N N 27 
243 CAJ CAK  SING N N 28 
243 CAJ HAJ  SING N N 29 
243 CAK CAL  DOUB N E 30 
243 CAK HAK  SING N N 31 
243 CAL CAM  SING N N 32 
243 CAL HAL  SING N N 33 
243 CAN CAM  SING N N 34 
243 CAM OAU  SING N N 35 
243 CAM HAM  SING N N 36 
243 OAU HOAU SING N N 37 
243 CAO CAN  SING N N 38 
243 CAN HAN  SING N N 39 
243 CAN HANA SING N N 40 
243 CAP CAO  SING N N 41 
243 CAO HAO  SING N N 42 
243 CAO HAOA SING N N 43 
243 CAQ CAP  SING N N 44 
243 CAP HAP  SING N N 45 
243 CAP HAPA SING N N 46 
243 CAR CAQ  SING N N 47 
243 CAQ HAQ  SING N N 48 
243 CAQ HAQA SING N N 49 
243 CAR HAR  SING N N 50 
243 CAR HARA SING N N 51 
243 CAR HARB 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 
243 SMILES           ACDLabs              10.04 O=C(O)CCCCCCC/C=C\C=C\C(O)CCCCC                                                                                                                               
243 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 
243 InChIKey         InChI                1.02b HNICUWMFWZBIFP-ASWMAHLQDH                                                                                                                                     
243 SMILES_CANONICAL CACTVS               3.341 CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(O)=O                                                                                                                           
243 SMILES           CACTVS               3.341 CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O                                                                                                                               
243 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)O                                                                                                                          
243 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 
243 "SYSTEMATIC NAME" ACDLabs              10.04 "(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid" 
243 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid" 
# 
