data_PTG
# 
_chem_comp.id                                    PTG 
_chem_comp.name                                  "(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "15-deoxy-delta(12,14)-prostaglandin J2" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-16 
_chem_comp.pdbx_modified_date                    2009-02-20 
_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                        316.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PTG 
_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        2ZK1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
PTG C1   C1   C 0 1 N N N 39.826 43.804 28.061 9.591  -2.374 0.701  C1   PTG 1  
PTG C2   C2   C 0 1 N N N 39.957 42.522 28.903 8.073  -2.415 0.891  C2   PTG 2  
PTG C3   C3   C 0 1 N N N 39.030 42.599 30.113 7.403  -1.540 -0.170 C3   PTG 3  
PTG C4   C4   C 0 1 N N N 39.206 41.634 31.305 5.885  -1.582 0.020  C4   PTG 4  
PTG C5   C5   C 0 1 N N N 39.147 42.220 32.719 5.215  -0.706 -1.041 C5   PTG 5  
PTG C6   C6   C 0 1 N N N 39.175 41.234 33.704 3.720  -0.747 -0.855 C6   PTG 6  
PTG C7   C7   C 0 1 N N N 38.333 41.371 34.819 3.034  0.389  -0.707 C7   PTG 7  
PTG C8   C8   C 0 1 N N N 38.332 40.320 35.973 1.584  0.349  -0.526 C8   PTG 8  
PTG C10  C10  C 0 1 N N N 36.948 40.240 36.732 0.888  1.501  -0.376 C10  PTG 9  
PTG C11  C11  C 0 1 N N N 35.987 41.451 36.731 1.418  2.868  -0.370 C11  PTG 10 
PTG O12  O12  O 0 1 N N N 36.324 42.641 36.794 2.588  3.183  -0.501 O12  PTG 11 
PTG C13  C13  C 0 1 N N N 34.713 41.045 36.651 0.294  3.792  -0.177 C13  PTG 12 
PTG C14  C14  C 0 1 N N N 34.624 39.733 36.395 -0.853 3.141  -0.067 C14  PTG 13 
PTG C15  C15  C 0 1 N N S 36.016 39.084 36.273 -0.605 1.657  -0.185 C15  PTG 14 
PTG C16  C16  C 0 1 N N N 36.144 37.822 37.206 -1.051 0.948  1.095  C16  PTG 15 
PTG C17  C17  C 0 1 N N N 35.322 36.735 36.822 -2.552 1.007  1.206  C17  PTG 16 
PTG C18  C18  C 0 1 N N N 34.935 35.698 37.692 -3.243 -0.097 1.348  C18  PTG 17 
PTG C19  C19  C 0 1 N N N 34.103 34.672 37.169 -4.745 -0.037 1.459  C19  PTG 18 
PTG C20  C20  C 0 1 N N N 33.944 33.393 38.021 -5.371 -0.936 0.391  C20  PTG 19 
PTG C21  C21  C 0 1 N N N 32.508 32.813 38.014 -6.896 -0.875 0.504  C21  PTG 20 
PTG C22  C22  C 0 1 N N N 32.471 31.277 37.732 -7.513 -1.760 -0.549 C22  PTG 21 
PTG O23  O23  O 0 1 N N N 33.078 30.871 36.710 -6.806 -2.375 -1.311 O23  PTG 22 
PTG O24  O24  O 0 1 N N N 31.731 30.452 38.636 -8.848 -1.864 -0.640 O24  PTG 23 
PTG H1   H1   H 0 1 N N N 39.795 44.679 28.727 9.942  -1.347 0.803  H1   PTG 24 
PTG H1A  H1A  H 0 1 N N N 40.690 43.888 27.385 10.069 -2.997 1.457  H1A  PTG 25 
PTG H1B  H1B  H 0 1 N N N 38.900 43.761 27.469 9.844  -2.748 -0.291 H1B  PTG 26 
PTG H2   H2   H 0 1 N N N 39.682 41.653 28.288 7.722  -3.442 0.789  H2   PTG 27 
PTG H2A  H2A  H 0 1 N N N 40.996 42.420 29.248 7.821  -2.042 1.883  H2A  PTG 28 
PTG H3   H3   H 0 1 N N N 39.156 43.611 30.524 7.754  -0.513 -0.068 H3   PTG 29 
PTG H3A  H3A  H 0 1 N N N 38.052 42.313 29.699 7.655  -1.914 -1.162 H3A  PTG 30 
PTG H4   H4   H 0 1 N N N 38.396 40.893 31.235 5.534  -2.609 -0.082 H4   PTG 31 
PTG H4A  H4A  H 0 1 N N N 40.231 41.248 31.204 5.633  -1.208 1.012  H4A  PTG 32 
PTG H5   H5   H 0 1 N N N 40.016 42.879 32.860 5.566  0.320  -0.940 H5   PTG 33 
PTG H5A  H5A  H 0 1 N N N 38.198 42.768 32.818 5.467  -1.080 -2.033 H5A  PTG 34 
PTG H6   H6   H 0 1 N N N 39.832 40.381 33.611 3.203  -1.696 -0.841 H6   PTG 35 
PTG H7   H7   H 0 1 N N N 37.671 42.222 34.880 3.551  1.337  -0.721 H7   PTG 36 
PTG H8   H8   H 0 1 N N N 39.187 39.711 36.226 1.067  -0.599 -0.512 H8   PTG 37 
PTG H13  H13  H 0 1 N N N 33.861 41.696 36.778 0.391  4.867  -0.128 H13  PTG 38 
PTG H14  H14  H 0 1 N N N 33.693 39.197 36.288 -1.819 3.601  0.084  H14  PTG 39 
PTG H15  H15  H 0 1 N N N 36.248 38.706 35.266 -1.138 1.252  -1.045 H15  PTG 40 
PTG H16  H16  H 0 1 N N N 37.190 37.483 37.177 -0.729 -0.093 1.064  H16  PTG 41 
PTG H16A H16A H 0 0 N N N 35.818 38.131 38.210 -0.603 1.440  1.958  H16A PTG 42 
PTG H17  H17  H 0 1 N N N 34.971 36.699 35.801 -3.059 1.960  1.169  H17  PTG 43 
PTG H18  H18  H 0 1 N N N 35.260 35.683 38.722 -2.736 -1.050 1.386  H18  PTG 44 
PTG H19  H19  H 0 1 N N N 33.099 35.104 37.046 -5.050 -0.381 2.448  H19  PTG 45 
PTG H19A H19A H 0 0 N N N 34.597 34.343 36.243 -5.079 0.990  1.313  H19A PTG 46 
PTG H20  H20  H 0 1 N N N 34.623 32.628 37.617 -5.066 -0.592 -0.597 H20  PTG 47 
PTG H20A H20A H 0 0 N N N 34.177 33.666 39.061 -5.036 -1.962 0.538  H20A PTG 48 
PTG H21  H21  H 0 1 N N N 32.057 32.994 39.001 -7.201 -1.219 1.492  H21  PTG 49 
PTG H21A H21A H 0 0 N N N 31.954 33.311 37.205 -7.230 0.152  0.357  H21A PTG 50 
PTG H28  H28  H 0 1 N N N 31.769 29.549 38.344 -9.197 -2.443 -1.330 H28  PTG 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 
PTG C1  C2   SING N N 1  
PTG C1  H1   SING N N 2  
PTG C1  H1A  SING N N 3  
PTG C1  H1B  SING N N 4  
PTG C2  C3   SING N N 5  
PTG C2  H2   SING N N 6  
PTG C2  H2A  SING N N 7  
PTG C3  C4   SING N N 8  
PTG C3  H3   SING N N 9  
PTG C3  H3A  SING N N 10 
PTG C4  C5   SING N N 11 
PTG C4  H4   SING N N 12 
PTG C4  H4A  SING N N 13 
PTG C5  C6   SING N N 14 
PTG C5  H5   SING N N 15 
PTG C5  H5A  SING N N 16 
PTG C6  C7   DOUB N E 17 
PTG C6  H6   SING N N 18 
PTG C7  C8   SING N N 19 
PTG C7  H7   SING N N 20 
PTG C8  C10  DOUB N Z 21 
PTG C8  H8   SING N N 22 
PTG C10 C11  SING N N 23 
PTG C10 C15  SING N N 24 
PTG C11 O12  DOUB N N 25 
PTG C13 C14  DOUB N N 26 
PTG C13 H13  SING N N 27 
PTG C14 C15  SING N N 28 
PTG C14 H14  SING N N 29 
PTG C15 C16  SING N N 30 
PTG C15 H15  SING N N 31 
PTG C16 C17  SING N N 32 
PTG C16 H16  SING N N 33 
PTG C16 H16A SING N N 34 
PTG C17 C18  DOUB N N 35 
PTG C17 H17  SING N E 36 
PTG C18 C19  SING N N 37 
PTG C18 H18  SING N N 38 
PTG C19 C20  SING N N 39 
PTG C19 H19  SING N N 40 
PTG C19 H19A SING N N 41 
PTG C20 C21  SING N N 42 
PTG C20 H20  SING N N 43 
PTG C20 H20A SING N N 44 
PTG C21 C22  SING N N 45 
PTG C21 H21  SING N N 46 
PTG C21 H21A SING N N 47 
PTG C22 O23  DOUB N N 48 
PTG C22 O24  SING N N 49 
PTG C13 C11  SING N N 50 
PTG O24 H28  SING N N 51 
# 
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 
PTG SMILES           ACDLabs              10.04 O=C\1C=CC(C/1=C\C=C\CCCCC)C/C=C/CCCC(=O)O                                                                                                                                
PTG InChI            InChI                1.02b InChI=1/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1/f/h22H 
PTG InChIKey         InChI                1.02b VHRUMKCAEVRUBK-HPQWFSHIDU                                                                                                                                                
PTG SMILES_CANONICAL CACTVS               3.341 CCCCC\C=C\C=C/1[C@@H](C\C=C\CCCC(O)=O)C=CC/1=O                                                                                                                           
PTG SMILES           CACTVS               3.341 CCCCCC=CC=C1[CH](CC=CCCCC(O)=O)C=CC1=O                                                                                                                                   
PTG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC\C=C\C=C1[C@H](C=CC1=O)C\C=C\CCCC(=O)O                                                                                                                              
PTG SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=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 
PTG "SYSTEMATIC NAME" ACDLabs              10.04 "(5E,12Z,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid"                         
PTG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-7-[(1S)-5-[(E)-oct-2-enylidene]-4-oxo-1-cyclopent-2-enyl]hept-5-enoic acid" 
# 
