data_EAH
# 
_chem_comp.id                                    EAH 
_chem_comp.name                                  "(5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H32 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-05 
_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                        320.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EAH 
_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        3DZT 
_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 
EAH O1   O1   O 0 1 N N N -13.079 -6.990 7.960  8.054  1.667  1.497  O1   EAH 1  
EAH C1   C1   C 0 1 N N N -14.019 -6.450 7.460  8.075  2.062  0.355  C1   EAH 2  
EAH O2   O2   O 0 1 N N N -15.083 -6.460 8.028  9.022  2.928  -0.038 O2   EAH 3  
EAH C2   C2   C 0 1 N N N -13.944 -5.800 6.113  7.042  1.578  -0.629 C2   EAH 4  
EAH C3   C3   C 0 1 N N N -15.117 -4.873 6.052  6.091  0.602  0.067  C3   EAH 5  
EAH C4   C4   C 0 1 N N N -14.727 -3.410 5.987  5.042  0.111  -0.932 C4   EAH 6  
EAH C5   C5   C 0 1 N N S -15.792 -2.621 5.236  4.092  -0.865 -0.236 C5   EAH 7  
EAH O3   O3   O 0 1 N N N -15.808 -2.866 3.939  4.814  -2.033 0.159  O3   EAH 8  
EAH C6   C6   C 0 1 N N N -15.748 -1.150 5.601  2.970  -1.260 -1.199 C6   EAH 9  
EAH C7   C7   C 0 1 N N N -16.626 -0.269 4.752  1.969  -2.123 -0.476 C7   EAH 10 
EAH C8   C8   C 0 1 N N N -15.888 0.851  4.126  0.681  -1.780 -0.462 C8   EAH 11 
EAH C9   C9   C 0 1 N N N -16.625 1.475  3.065  -0.293 -2.618 0.241  C9   EAH 12 
EAH C10  C10  C 0 1 N N N -15.894 2.206  2.251  -1.597 -2.271 0.255  C10  EAH 13 
EAH C11  C11  C 0 1 N N N -16.783 2.727  1.252  -2.571 -3.110 0.957  C11  EAH 14 
EAH C12  C12  C 0 1 N N N -16.395 3.346  0.175  -3.843 -2.721 1.047  C12  EAH 15 
EAH C13  C13  C 0 1 N N N -14.966 3.651  -0.044 -4.312 -1.499 0.301  C13  EAH 16 
EAH C14  C14  C 0 1 N N N -14.772 5.130  -0.132 -5.491 -1.860 -0.564 C14  EAH 17 
EAH C15  C15  C 0 1 N N N -14.229 5.841  -1.084 -6.598 -1.164 -0.487 C15  EAH 18 
EAH C16  C16  C 0 1 N N N -13.656 5.303  -2.345 -6.644 0.089  0.350  C16  EAH 19 
EAH C17  C17  C 0 1 N N N -12.215 4.922  -2.189 -7.155 1.252  -0.502 C17  EAH 20 
EAH C18  C18  C 0 1 N N N -12.213 3.454  -1.933 -7.201 2.524  0.346  C18  EAH 21 
EAH C19  C19  C 0 1 N N N -11.020 2.665  -2.385 -7.712 3.688  -0.506 C19  EAH 22 
EAH C20  C20  C 0 1 N N N -9.816  2.845  -1.539 -7.758 4.960  0.343  C20  EAH 23 
EAH HO2  HO2  H 0 1 N N N -15.000 -6.933 8.848  9.666  3.207  0.628  HO2  EAH 24 
EAH H2   H2   H 0 1 N N N -13.001 -5.246 5.998  6.475  2.429  -1.009 H2   EAH 25 
EAH H2A  H2A  H 0 1 N N N -13.969 -6.542 5.301  7.538  1.073  -1.458 H2A  EAH 26 
EAH H3   H3   H 0 1 N N N -15.698 -5.114 5.149  6.658  -0.248 0.447  H3   EAH 27 
EAH H3A  H3A  H 0 1 N N N -15.694 -5.016 6.977  5.595  1.107  0.896  H3A  EAH 28 
EAH H4   H4   H 0 1 N N N -14.633 -3.013 7.008  4.476  0.961  -1.312 H4   EAH 29 
EAH H4A  H4A  H 0 1 N N N -13.767 -3.315 5.459  5.538  -0.394 -1.761 H4A  EAH 30 
EAH H5   H5   H 0 1 N N N -16.772 -2.986 5.577  3.663  -0.388 0.646  H5   EAH 31 
EAH HO3  HO3  H 0 1 N N N -15.812 -2.045 3.461  5.224  -2.509 -0.576 HO3  EAH 32 
EAH H6   H6   H 0 1 N N N -16.081 -1.052 6.645  2.476  -0.362 -1.569 H6   EAH 33 
EAH H6A  H6A  H 0 1 N N N -14.713 -0.815 5.438  3.391  -1.815 -2.037 H6A  EAH 34 
EAH H7   H7   H 0 1 N N N -17.684 -0.437 4.614  2.294  -3.020 0.031  H7   EAH 35 
EAH H8   H8   H 0 1 N N N -14.902 1.164  4.435  0.355  -0.883 -0.968 H8   EAH 36 
EAH H9   H9   H 0 1 N N N -17.691 1.355  2.944  0.032  -3.515 0.747  H9   EAH 37 
EAH H10  H10  H 0 1 N N N -14.830 2.380  2.321  -1.922 -1.374 -0.252 H10  EAH 38 
EAH H11  H11  H 0 1 N N N -17.844 2.597  1.404  -2.258 -4.043 1.402  H11  EAH 39 
EAH H12  H12  H 0 1 N N N -17.124 3.639  -0.566 -4.537 -3.283 1.655  H12  EAH 40 
EAH H13  H13  H 0 1 N N N -14.376 3.255  0.796  -4.607 -0.729 1.015  H13  EAH 41 
EAH H13A H13A H 0 0 N N N -14.635 3.184  -0.983 -3.503 -1.123 -0.325 H13A EAH 42 
EAH H14  H14  H 0 1 N N N -15.134 5.694  0.715  -5.424 -2.693 -1.249 H14  EAH 43 
EAH H15  H15  H 0 1 N N N -14.194 6.911  -0.942 -7.478 -1.488 -1.022 H15  EAH 44 
EAH H16  H16  H 0 1 N N N -14.226 4.409  -2.637 -7.313 -0.063 1.196  H16  EAH 45 
EAH H16A H16A H 0 0 N N N -13.720 6.089  -3.112 -5.643 0.318  0.715  H16A EAH 46 
EAH H17  H17  H 0 1 N N N -11.648 5.160  -3.101 -6.485 1.404  -1.349 H17  EAH 47 
EAH H17A H17A H 0 0 N N N -11.736 5.477  -1.369 -8.156 1.023  -0.868 H17A EAH 48 
EAH H18  H18  H 0 1 N N N -12.286 3.322  -0.843 -7.871 2.372  1.193  H18  EAH 49 
EAH H18A H18A H 0 0 N N N -13.051 3.063  -2.529 -6.200 2.754  0.712  H18A EAH 50 
EAH H19  H19  H 0 1 N N N -11.292 1.599  -2.365 -7.042 3.840  -1.352 H19  EAH 51 
EAH H19A H19A H 0 0 N N N -10.760 3.028  -3.390 -8.713 3.458  -0.871 H19A EAH 52 
EAH H20  H20  H 0 1 N N N -8.922  2.890  -2.178 -8.428 4.808  1.190  H20  EAH 53 
EAH H20A H20A H 0 0 N N N -9.906  3.781  -0.968 -6.757 5.189  0.709  H20A EAH 54 
EAH H20B H20B H 0 0 N N N -9.727  1.998  -0.843 -8.122 5.789  -0.264 H20B EAH 55 
# 
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 
EAH C1  O1   DOUB N N 1  
EAH C1  O2   SING N N 2  
EAH O2  HO2  SING N N 3  
EAH C2  C1   SING N N 4  
EAH C2  H2   SING N N 5  
EAH C2  H2A  SING N N 6  
EAH C3  C2   SING N N 7  
EAH C3  H3   SING N N 8  
EAH C3  H3A  SING N N 9  
EAH C4  C3   SING N N 10 
EAH C4  H4   SING N N 11 
EAH C4  H4A  SING N N 12 
EAH C5  C4   SING N N 13 
EAH C5  C6   SING N N 14 
EAH C5  H5   SING N N 15 
EAH O3  C5   SING N N 16 
EAH O3  HO3  SING N N 17 
EAH C6  H6   SING N N 18 
EAH C6  H6A  SING N N 19 
EAH C7  C6   SING N N 20 
EAH C7  H7   SING N N 21 
EAH C8  C7   DOUB N E 22 
EAH C8  H8   SING N N 23 
EAH C9  C8   SING N N 24 
EAH C9  H9   SING N N 25 
EAH C10 C9   DOUB N E 26 
EAH C10 H10  SING N N 27 
EAH C11 C10  SING N N 28 
EAH C11 H11  SING N N 29 
EAH C12 C11  DOUB N Z 30 
EAH C12 H12  SING N N 31 
EAH C13 C12  SING N N 32 
EAH C13 H13  SING N N 33 
EAH C13 H13A SING N N 34 
EAH C14 C13  SING N N 35 
EAH C14 H14  SING N N 36 
EAH C15 C14  DOUB N Z 37 
EAH C15 H15  SING N N 38 
EAH C16 C15  SING N N 39 
EAH C16 C17  SING N N 40 
EAH C16 H16  SING N N 41 
EAH C16 H16A SING N N 42 
EAH C17 C18  SING N N 43 
EAH C17 H17  SING N N 44 
EAH C17 H17A SING N N 45 
EAH C18 H18  SING N N 46 
EAH C18 H18A SING N N 47 
EAH C19 C18  SING N N 48 
EAH C19 C20  SING N N 49 
EAH C19 H19  SING N N 50 
EAH C19 H19A SING N N 51 
EAH C20 H20  SING N N 52 
EAH C20 H20A SING N N 53 
EAH C20 H20B SING N N 54 
# 
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 
EAH SMILES           ACDLabs              10.04 "O=C(O)CCCC(O)C/C=C/C=C/C=C\C\C=C/CCCCC"                                                                                                                           
EAH SMILES_CANONICAL CACTVS               3.341 "CCCCC\C=C/C/C=C\C=C\C=C\C[C@@H](O)CCCC(O)=O"                                                                                                                      
EAH SMILES           CACTVS               3.341 "CCCCCC=CCC=CC=CC=CC[CH](O)CCCC(O)=O"                                                                                                                              
EAH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC\C=C/C\C=C/C=C/C=CC[C@H](CCCC(=O)O)O"                                                                                                                        
EAH SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCC=CCC=CC=CC=CCC(CCCC(=O)O)O"                                                                                                                                 
EAH InChI            InChI                1.03  "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-14,19,21H,2-5,8,15-18H2,1H3,(H,22,23)/b7-6-,10-9-,12-11+,14-13+/t19-/m1/s1" 
EAH InChIKey         InChI                1.03  DVGDBDLZYCUGNU-LBIUVHPXSA-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 
EAH "SYSTEMATIC NAME" ACDLabs              10.04 "(5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid" 
EAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EAH "Create component"  2008-08-05 RCSB 
EAH "Modify descriptor" 2011-06-04 RCSB 
# 
