data_T24
# 
_chem_comp.id                                    T24 
_chem_comp.name                                  "(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H30 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-05 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        294.429 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T24 
_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        2RCG 
_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 
T24 CAR  CAR  C 0 1 N N N 5.202  26.619 27.420 8.289  2.051  1.689  CAR  T24 1  
T24 CAQ  CAQ  C 0 1 N N N 4.032  26.477 28.409 6.878  1.793  1.156  CAQ  T24 2  
T24 CAP  CAP  C 0 1 N N N 3.625  27.702 28.947 6.814  2.170  -0.301 CAP  T24 3  
T24 CAO  CAO  C 0 1 N N N 3.254  27.887 30.281 6.359  1.312  -1.180 CAO  T24 4  
T24 CAN  CAN  C 0 1 N N N 3.222  26.857 31.245 5.754  0.011  -0.720 CAN  T24 5  
T24 CAM  CAM  C 0 1 N N S 2.296  27.226 32.421 4.361  -0.148 -1.332 CAM  T24 6  
T24 OAS  OAS  O 0 1 N N N 2.436  26.339 33.569 3.498  0.870  -0.823 OAS  T24 7  
T24 CAL  CAL  C 0 1 N N N 0.801  27.289 32.030 3.806  -1.503 -0.972 CAL  T24 8  
T24 CAK  CAK  C 0 1 N N N 0.245  26.787 30.864 2.626  -1.599 -0.369 CAK  T24 9  
T24 CAJ  CAJ  C 0 1 N N N -1.126 26.967 30.692 2.085  -2.921 -0.017 CAJ  T24 10 
T24 CAI  CAI  C 0 1 N N N -1.852 26.513 29.595 0.948  -3.013 0.664  CAI  T24 11 
T24 CAH  CAH  C 0 1 N N N -1.264 25.811 28.529 0.135  -1.776 0.946  CAH  T24 12 
T24 CAG  CAG  C 0 1 N N N -1.270 26.595 27.216 -1.294 -1.977 0.438  CAG  T24 13 
T24 CAF  CAF  C 0 1 N N N -0.136 27.640 27.212 -2.118 -0.720 0.724  CAF  T24 14 
T24 CAE  CAE  C 0 1 N N N -0.183 28.542 25.977 -3.547 -0.922 0.216  CAE  T24 15 
T24 CAD  CAD  C 0 1 N N N 0.815  29.711 26.117 -4.372 0.335  0.502  CAD  T24 16 
T24 CAC  CAC  C 0 1 N N N 0.828  30.661 24.893 -5.801 0.134  -0.006 CAC  T24 17 
T24 CAB  CAB  C 0 1 N N N -0.581 31.093 24.405 -6.626 1.390  0.280  CAB  T24 18 
T24 CAA  CAA  C 0 1 N N N -1.351 31.965 25.424 -8.034 1.192  -0.220 CAA  T24 19 
T24 OAU  OAU  O 0 1 N N N -0.695 32.851 26.032 -8.941 2.171  -0.076 OAU  T24 20 
T24 OAT  OAT  O 0 1 N N N -2.572 31.740 25.601 -8.345 0.153  -0.751 OAT  T24 21 
T24 HAR1 1HAR H 0 0 N N N 4.812  26.653 26.392 8.532  3.108  1.576  HAR1 T24 22 
T24 HAR2 2HAR H 0 0 N N N 5.752  27.547 27.634 8.335  1.778  2.743  HAR2 T24 23 
T24 HAR3 3HAR H 0 0 N N N 5.879  25.758 27.527 9.005  1.451  1.127  HAR3 T24 24 
T24 HAQ1 1HAQ H 0 0 N N N 3.179  26.032 27.875 6.634  0.737  1.269  HAQ1 T24 25 
T24 HAQ2 2HAQ H 0 0 N N N 4.375  25.845 29.242 6.162  2.393  1.718  HAQ2 T24 26 
T24 HAP  HAP  H 0 1 N N N 3.596  28.559 28.290 7.144  3.148  -0.621 HAP  T24 27 
T24 HAO  HAO  H 0 1 N N N 2.974  28.882 30.595 6.416  1.538  -2.235 HAO  T24 28 
T24 HAN1 1HAN H 0 0 N N N 2.849  25.937 30.772 6.388  -0.817 -1.039 HAN1 T24 29 
T24 HAN2 2HAN H 0 0 N N N 4.240  26.710 31.634 5.676  0.011  0.367  HAN2 T24 30 
T24 HAM  HAM  H 0 1 N N N 2.633  28.234 32.706 4.428  -0.060 -2.416 HAM  T24 31 
T24 HOAS HOAS H 0 0 N N N 2.466  25.437 33.271 3.391  0.852  0.138  HOAS T24 32 
T24 HAL  HAL  H 0 1 N N N 0.130  27.767 32.728 4.368  -2.395 -1.204 HAL  T24 33 
T24 HAK  HAK  H 0 1 N N N 0.846  26.280 30.124 2.064  -0.706 -0.137 HAK  T24 34 
T24 HAJ  HAJ  H 0 1 N N N -1.663 27.496 31.465 2.612  -3.816 -0.313 HAJ  T24 35 
T24 HAI  HAI  H 0 1 N N N -2.914 26.709 29.561 0.605  -3.975 1.015  HAI  T24 36 
T24 HAH1 1HAH H 0 0 N N N -1.829 24.879 28.377 0.116  -1.590 2.020  HAH1 T24 37 
T24 HAH2 2HAH H 0 0 N N N -0.213 25.625 28.797 0.585  -0.922 0.438  HAH2 T24 38 
T24 HAG1 1HAG H 0 0 N N N -2.236 27.109 27.106 -1.275 -2.162 -0.636 HAG1 T24 39 
T24 HAG2 2HAG H 0 0 N N N -1.116 25.896 26.381 -1.743 -2.830 0.946  HAG2 T24 40 
T24 HAF1 1HAF H 0 0 N N N 0.828  27.110 27.222 -2.137 -0.535 1.798  HAF1 T24 41 
T24 HAF2 2HAF H 0 0 N N N -0.259 28.276 28.101 -1.669 0.133  0.216  HAF2 T24 42 
T24 HAE1 1HAE H 0 0 N N N -1.199 28.948 25.867 -3.529 -1.107 -0.858 HAE1 T24 43 
T24 HAE2 2HAE H 0 0 N N N 0.090  27.947 25.093 -3.997 -1.775 0.724  HAE2 T24 44 
T24 HAD1 1HAD H 0 0 N N N 1.824  29.288 26.234 -4.391 0.520  1.576  HAD1 T24 45 
T24 HAD2 2HAD H 0 0 N N N 0.501  30.305 26.988 -3.923 1.188  -0.006 HAD2 T24 46 
T24 HAC1 1HAC H 0 0 N N N 1.327  30.138 24.064 -5.782 -0.051 -1.080 HAC1 T24 47 
T24 HAC2 2HAC H 0 0 N N N 1.350  31.577 25.207 -6.251 -0.719 0.502  HAC2 T24 48 
T24 HAB1 1HAB H 0 0 N N N -0.458 31.676 23.480 -6.645 1.576  1.355  HAB1 T24 49 
T24 HAB2 2HAB H 0 0 N N N -1.168 30.175 24.256 -6.176 2.244  -0.227 HAB2 T24 50 
T24 HOAU HOAU H 0 0 N N N -1.267 33.311 26.635 -9.831 1.997  -0.412 HOAU T24 51 
# 
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 
T24 CAB CAC  SING N N 1  
T24 CAB CAA  SING N N 2  
T24 CAC CAD  SING N N 3  
T24 CAA OAT  DOUB N N 4  
T24 CAA OAU  SING N N 5  
T24 CAE CAD  SING N N 6  
T24 CAE CAF  SING N N 7  
T24 CAF CAG  SING N Z 8  
T24 CAG CAH  SING N N 9  
T24 CAR CAQ  SING N N 10 
T24 CAQ CAP  SING N N 11 
T24 CAH CAI  SING N N 12 
T24 CAP CAO  DOUB N N 13 
T24 CAI CAJ  DOUB N N 14 
T24 CAO CAN  SING N N 15 
T24 CAJ CAK  SING N N 16 
T24 CAK CAL  DOUB N N 17 
T24 CAN CAM  SING N N 18 
T24 CAL CAM  SING N N 19 
T24 CAM OAS  SING N E 20 
T24 CAR HAR1 SING N N 21 
T24 CAR HAR2 SING N N 22 
T24 CAR HAR3 SING N N 23 
T24 CAQ HAQ1 SING N Z 24 
T24 CAQ HAQ2 SING N N 25 
T24 CAP HAP  SING N N 26 
T24 CAO HAO  SING N N 27 
T24 CAN HAN1 SING N N 28 
T24 CAN HAN2 SING N N 29 
T24 CAM HAM  SING N N 30 
T24 OAS HOAS SING N N 31 
T24 CAL HAL  SING N N 32 
T24 CAK HAK  SING N N 33 
T24 CAJ HAJ  SING N N 34 
T24 CAI HAI  SING N N 35 
T24 CAH HAH1 SING N N 36 
T24 CAH HAH2 SING N N 37 
T24 CAG HAG1 SING N N 38 
T24 CAG HAG2 SING N N 39 
T24 CAF HAF1 SING N N 40 
T24 CAF HAF2 SING N N 41 
T24 CAE HAE1 SING N N 42 
T24 CAE HAE2 SING N N 43 
T24 CAD HAD1 SING N N 44 
T24 CAD HAD2 SING N N 45 
T24 CAC HAC1 SING N N 46 
T24 CAC HAC2 SING N N 47 
T24 CAB HAB1 SING N N 48 
T24 CAB HAB2 SING N N 49 
T24 OAU HOAU SING N N 50 
# 
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 
T24 SMILES           ACDLabs              10.04 O=C(O)CCCCCCC/C=C\C=C\C(O)C\C=C/CC                                                                                                                                      
T24 InChI            InChI                1.02b InChI=1/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1/f/h20H 
T24 InChIKey         InChI                1.02b KLLGGGQNRTVBSU-COSSLIMYDY                                                                                                                                               
T24 SMILES_CANONICAL CACTVS               3.341 CC\C=C/C[C@H](O)/C=C/C=C\CCCCCCCC(O)=O                                                                                                                                  
T24 SMILES           CACTVS               3.341 CCC=CC[CH](O)C=CC=CCCCCCCCC(O)=O                                                                                                                                        
T24 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC\C=C/C[C@@H](\C=C\C=C/CCCCCCCC(=O)O)O                                                                                                                                 
T24 SMILES           "OpenEye OEToolkits" 1.5.0 CCC=CCC(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 
T24 "SYSTEMATIC NAME" ACDLabs              10.04 "(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid" 
T24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid" 
# 
