data_1AG
# 
_chem_comp.id                                    1AG 
_chem_comp.name                                  "(2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H38 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-04-13 
_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                        378.545 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1AG 
_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        3MDL 
_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 
1AG C01  C01  C 0 1 N N N 3.473  -0.668  -3.801  -5.515  -0.434 -0.679 C01  1AG 1  
1AG O01  O01  O 0 1 N N N 3.385  0.182   -2.893  -6.510  0.143  0.012  O01  1AG 2  
1AG C02  C02  C 0 1 N N N 4.489  -0.502  -4.826  -4.476  -1.256 0.039  C02  1AG 3  
1AG C03  C03  C 0 1 N N N 5.956  -0.574  -4.305  -3.464  -1.797 -0.973 C03  1AG 4  
1AG O03  O03  O 0 1 N N N 2.705  -1.622  -3.866  -5.455  -0.300 -1.879 O03  1AG 5  
1AG C04  C04  C 0 1 N N N 6.968  -0.380  -5.470  -2.409  -2.631 -0.244 C04  1AG 6  
1AG C05  C05  C 0 1 N N N 8.364  -0.548  -5.082  -1.413  -3.164 -1.241 C05  1AG 7  
1AG C06  C06  C 0 1 N N N 9.153  -1.618  -5.310  -0.130  -2.974 -1.051 C06  1AG 8  
1AG C07  C07  C 0 1 N N N 8.762  -2.893  -5.912  0.359   -2.371 0.241  C07  1AG 9  
1AG C08  C08  C 0 1 N N N 9.859  -3.661  -6.495  1.403   -3.270 0.851  C08  1AG 10 
1AG C09  C09  C 0 1 N N N 9.839  -4.968  -6.821  2.567   -2.779 1.198  C09  1AG 11 
1AG C10  C10  C 0 1 N N N 8.754  -5.923  -6.613  2.806   -1.292 1.141  C10  1AG 12 
1AG C11  C11  C 0 1 N N N 9.231  -7.117  -5.921  3.309   -0.813 2.478  C11  1AG 13 
1AG C12  C12  C 0 1 N N N 9.064  -8.403  -6.288  4.417   -0.117 2.550  C12  1AG 14 
1AG C13  C13  C 0 1 N N N 8.307  -8.888  -7.439  5.094   0.354  1.288  C13  1AG 15 
1AG C14  C14  C 0 1 N N N 8.587  -10.271 -7.826  5.323   1.842  1.367  C14  1AG 16 
1AG C15  C15  C 0 1 N N N 7.801  -11.078 -8.567  6.523   2.330  1.174  C15  1AG 17 
1AG C16  C16  C 0 1 N N N 6.452  -10.805 -9.047  7.639   1.428  0.714  C16  1AG 18 
1AG C17  C17  C 0 1 N N N 6.353  -10.491 -10.565 8.305   2.033  -0.524 C17  1AG 19 
1AG C18  C18  C 0 1 N N N 4.898  -10.085 -10.941 9.438   1.117  -0.992 C18  1AG 20 
1AG C19  C19  C 0 1 N N N 4.658  -9.908  -12.463 10.104  1.721  -2.230 C19  1AG 21 
1AG C20  C20  C 0 1 N N N 3.191  -9.535  -12.790 11.238  0.805  -2.697 C20  1AG 22 
1AG C21  C21  C 0 1 N N N 2.501  0.289   -1.886  -7.475  0.920  -0.745 C21  1AG 23 
1AG C22  C22  C 0 1 N N S 2.850  1.529   -1.024  -8.525  1.497  0.207  C22  1AG 24 
1AG C23  C23  C 0 1 N N N 1.922  1.726   0.198   -9.610  2.210  -0.603 C23  1AG 25 
1AG O26  O26  O 0 1 N N N 2.796  2.708   -1.826  -7.903  2.428  1.095  O26  1AG 26 
1AG O27  O27  O 0 1 N N N 1.965  0.610   1.081   -10.649 2.647  0.275  O27  1AG 27 
1AG H02  H02  H 0 1 N N N 4.355  -1.306  -5.565  -3.961  -0.633 0.770  H02  1AG 28 
1AG H02A H02A H 0 0 N N N 4.344  0.487   -5.286  -4.960  -2.089 0.549  H02A 1AG 29 
1AG H03  H03  H 0 1 N N N 6.111  0.220   -3.560  -3.979  -2.421 -1.704 H03  1AG 30 
1AG H03A H03A H 0 0 N N N 6.125  -1.559  -3.844  -2.980  -0.964 -1.483 H03A 1AG 31 
1AG H04  H04  H 0 1 N N N 6.740  -1.126  -6.245  -1.894  -2.008 0.487  H04  1AG 32 
1AG H04A H04A H 0 0 N N N 6.845  0.642   -5.859  -2.893  -3.464 0.266  H04A 1AG 33 
1AG H05  H05  H 0 1 N N N 8.817  0.277   -4.553  -1.755  -3.702 -2.112 H05  1AG 34 
1AG H06  H06  H 0 1 N N N 10.188 -1.523  -5.016  0.576   -3.251 -1.819 H06  1AG 35 
1AG H07  H07  H 0 1 N N N 8.305  -3.509  -5.123  0.793   -1.391 0.043  H07  1AG 36 
1AG H07A H07A H 0 0 N N N 8.042  -2.677  -6.715  -0.478  -2.265 0.932  H07A 1AG 37 
1AG H08  H08  H 0 1 N N N 10.779 -3.127  -6.684  1.192   -4.318 1.003  H08  1AG 38 
1AG H09  H09  H 0 1 N N N 10.731 -5.355  -7.292  3.356   -3.440 1.525  H09  1AG 39 
1AG H10  H10  H 0 1 N N N 7.971  -5.447  -6.005  3.547   -1.072 0.373  H10  1AG 40 
1AG H10A H10A H 0 0 N N N 8.344  -6.217  -7.591  1.872   -0.784 0.901  H10A 1AG 41 
1AG H11  H11  H 0 1 N N N 9.783  -6.950  -5.008  2.757   -1.042 3.377  H11  1AG 42 
1AG H12  H12  H 0 1 N N N 9.538  -9.150  -5.669  4.845   0.119  3.513  H12  1AG 43 
1AG H13  H13  H 0 1 N N N 7.238  -8.822  -7.187  6.051   -0.156 1.177  H13  1AG 44 
1AG H13A H13A H 0 0 N N N 8.555  -8.245  -8.296  4.460   0.129  0.430  H13A 1AG 45 
1AG H14  H14  H 0 1 N N N 9.521  -10.689 -7.482  4.498   2.504  1.582  H14  1AG 46 
1AG H15  H15  H 0 1 N N N 8.219  -12.037 -8.836  6.713   3.380  1.345  H15  1AG 47 
1AG H16  H16  H 0 1 N N N 5.839  -11.696 -8.848  8.376   1.327  1.510  H16  1AG 48 
1AG H16A H16A H 0 0 N N N 6.071  -9.931  -8.498  7.234   0.447  0.466  H16A 1AG 49 
1AG H17  H17  H 0 1 N N N 7.034  -9.661  -10.807 7.568   2.134  -1.321 H17  1AG 50 
1AG H17A H17A H 0 0 N N N 6.638  -11.386 -11.138 8.710   3.014  -0.276 H17A 1AG 51 
1AG H18  H18  H 0 1 N N N 4.223  -10.876 -10.582 10.176  1.015  -0.195 H18  1AG 52 
1AG H18A H18A H 0 0 N N N 4.677  -9.126  -10.450 9.034   0.135  -1.240 H18A 1AG 53 
1AG H19  H19  H 0 1 N N N 5.313  -9.103  -12.828 9.367   1.822  -3.026 H19  1AG 54 
1AG H19A H19A H 0 0 N N N 4.898  -10.856 -12.967 10.509  2.702  -1.982 H19A 1AG 55 
1AG H20  H20  H 0 1 N N N 3.075  -9.422  -13.878 11.712  1.236  -3.579 H20  1AG 56 
1AG H20A H20A H 0 0 N N N 2.522  -10.331 -12.431 11.975  0.704  -1.901 H20A 1AG 57 
1AG H20B H20B H 0 0 N N N 2.934  -8.588  -12.293 10.833  -0.176 -2.945 H20B 1AG 58 
1AG H21  H21  H 0 1 N N N 1.487  0.402   -2.298  -6.963  1.735  -1.258 H21  1AG 59 
1AG H21A H21A H 0 0 N N N 2.544  -0.616  -1.262  -7.962  0.278  -1.479 H21A 1AG 60 
1AG H22  H22  H 0 1 N N N 3.864  1.348   -0.638  -8.974  0.689  0.784  H22  1AG 61 
1AG H23  H23  H 0 1 N N N 2.247  2.622   0.747   -9.177  3.072  -1.110 H23  1AG 62 
1AG HO26 HO26 H 0 0 N N N 3.011  3.464   -1.293  -7.481  3.175  0.649  HO26 1AG 63 
1AG H37  H37  H 0 1 N N N 1.385  0.766   1.817   -11.372 3.109  -0.171 H37  1AG 64 
1AG H38  H38  H 0 1 N N N 0.890  1.853   -0.160  -10.023 1.523  -1.341 H38  1AG 65 
# 
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 
1AG C01 O01  SING N N 1  
1AG C01 C02  SING N N 2  
1AG C01 O03  DOUB N N 3  
1AG O01 C21  SING N N 4  
1AG C02 C03  SING N N 5  
1AG C02 H02  SING N N 6  
1AG C02 H02A SING N N 7  
1AG C03 C04  SING N N 8  
1AG C03 H03  SING N N 9  
1AG C03 H03A SING N N 10 
1AG C04 C05  SING N N 11 
1AG C04 H04  SING N N 12 
1AG C04 H04A SING N N 13 
1AG C05 C06  DOUB N Z 14 
1AG C05 H05  SING N N 15 
1AG C06 C07  SING N N 16 
1AG C06 H06  SING N N 17 
1AG C07 C08  SING N N 18 
1AG C07 H07  SING N N 19 
1AG C07 H07A SING N N 20 
1AG C08 C09  DOUB N Z 21 
1AG C08 H08  SING N N 22 
1AG C09 C10  SING N N 23 
1AG C09 H09  SING N N 24 
1AG C10 C11  SING N N 25 
1AG C10 H10  SING N N 26 
1AG C10 H10A SING N N 27 
1AG C11 C12  DOUB N Z 28 
1AG C11 H11  SING N N 29 
1AG C12 C13  SING N N 30 
1AG C12 H12  SING N N 31 
1AG C13 C14  SING N N 32 
1AG C13 H13  SING N N 33 
1AG C13 H13A SING N N 34 
1AG C14 C15  DOUB N Z 35 
1AG C14 H14  SING N N 36 
1AG C15 C16  SING N N 37 
1AG C15 H15  SING N N 38 
1AG C16 C17  SING N N 39 
1AG C16 H16  SING N N 40 
1AG C16 H16A SING N N 41 
1AG C17 C18  SING N N 42 
1AG C17 H17  SING N N 43 
1AG C17 H17A SING N N 44 
1AG C18 C19  SING N N 45 
1AG C18 H18  SING N N 46 
1AG C18 H18A SING N N 47 
1AG C19 C20  SING N N 48 
1AG C19 H19  SING N N 49 
1AG C19 H19A SING N N 50 
1AG C20 H20  SING N N 51 
1AG C20 H20A SING N N 52 
1AG C20 H20B SING N N 53 
1AG C21 C22  SING N N 54 
1AG C21 H21  SING N N 55 
1AG C21 H21A SING N N 56 
1AG C22 C23  SING N N 57 
1AG C22 O26  SING N N 58 
1AG C22 H22  SING N N 59 
1AG C23 O27  SING N N 60 
1AG C23 H23  SING N N 61 
1AG O26 HO26 SING N N 62 
1AG O27 H37  SING N N 63 
1AG C23 H38  SING N N 64 
# 
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 
1AG SMILES           ACDLabs              12.01 "O=C(OCC(O)CO)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC"                                                                                                                                            
1AG SMILES_CANONICAL CACTVS               3.370 "CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(=O)OC[C@@H](O)CO"                                                                                                                                       
1AG SMILES           CACTVS               3.370 "CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[CH](O)CO"                                                                                                                                                 
1AG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)O"                                                                                                                                        
1AG SMILES           "OpenEye OEToolkits" 1.7.0 "CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)O"                                                                                                                                                    
1AG InChI            InChI                1.03  "InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1" 
1AG InChIKey         InChI                1.03  DCPCOKIYJYGMDN-HUDVFFLJSA-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 
1AG "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate"   
1AG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2S)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1AG "Create component"  2010-04-13 RCSB 
1AG "Modify descriptor" 2011-06-04 RCSB 
# 
