data_RET
# 
_chem_comp.id                                    RET 
_chem_comp.name                                  RETINAL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        284.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RET 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1OPB 
_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 
RET C1   C1   C 0 1 N N N -5.590  13.158 53.080 ? ? ? C1   RET 1  
RET C2   C2   C 0 1 N N N -4.929  11.803 53.442 ? ? ? C2   RET 2  
RET C3   C3   C 0 1 N N N -3.621  11.861 53.982 ? ? ? C3   RET 3  
RET C4   C4   C 0 1 N N N -2.648  12.661 53.187 ? ? ? C4   RET 4  
RET C5   C5   C 0 1 N N N -3.256  13.719 52.298 ? ? ? C5   RET 5  
RET C6   C6   C 0 1 N N N -4.574  14.002 52.251 ? ? ? C6   RET 6  
RET C7   C7   C 0 1 N N N -5.044  15.082 51.321 ? ? ? C7   RET 7  
RET C8   C8   C 0 1 N N N -6.101  15.895 51.358 ? ? ? C8   RET 8  
RET C9   C9   C 0 1 N N N -6.459  16.916 50.367 ? ? ? C9   RET 9  
RET C10  C10  C 0 1 N N N -7.569  17.648 50.602 ? ? ? C10  RET 10 
RET C11  C11  C 0 1 N N N -8.141  18.699 49.798 ? ? ? C11  RET 11 
RET C12  C12  C 0 1 N N N -9.328  19.245 50.048 ? ? ? C12  RET 12 
RET C13  C13  C 0 1 N N N -10.012 20.306 49.302 ? ? ? C13  RET 13 
RET C14  C14  C 0 1 N N N -11.232 20.649 49.763 ? ? ? C14  RET 14 
RET C15  C15  C 0 1 N N N -12.134 21.659 49.229 ? ? ? C15  RET 15 
RET O1   O1   O 0 1 N Y N -13.374 21.346 48.614 ? ? ? O1   RET 16 
RET C16  C16  C 0 1 N N N -6.839  12.703 52.333 ? ? ? C16  RET 17 
RET C17  C17  C 0 1 N N N -6.072  13.878 54.344 ? ? ? C17  RET 18 
RET C18  C18  C 0 1 N N N -2.187  14.357 51.431 ? ? ? C18  RET 19 
RET C19  C19  C 0 1 N N N -5.585  17.081 49.160 ? ? ? C19  RET 20 
RET C20  C20  C 0 1 N N N -9.562  20.581 47.903 ? ? ? C20  RET 21 
RET H21  1H2  H 0 1 N N N -5.594  11.233 54.132 ? ? ? H21  RET 22 
RET H22  2H2  H 0 1 N N N -4.937  11.132 52.551 ? ? ? H22  RET 23 
RET H31  1H3  H 0 1 N N N -3.654  12.229 55.033 ? ? ? H31  RET 24 
RET H32  2H3  H 0 1 N N N -3.227  10.831 54.149 ? ? ? H32  RET 25 
RET H41  1H4  H 0 1 N N N -1.887  13.118 53.861 ? ? ? H41  RET 26 
RET H42  2H4  H 0 1 N N N -1.996  11.984 52.586 ? ? ? H42  RET 27 
RET H7   H7   H 0 1 N N N -4.487  15.335 50.403 ? ? ? H7   RET 28 
RET H8   H8   H 0 1 N N N -6.712  15.713 52.257 ? ? ? H8   RET 29 
RET H10  H10  H 0 1 N N N -8.058  17.357 51.547 ? ? ? H10  RET 30 
RET H11  H11  H 0 1 N N N -7.627  19.120 48.917 ? ? ? H11  RET 31 
RET H12  H12  H 0 1 N N N -9.779  18.782 50.941 ? ? ? H12  RET 32 
RET H14  H14  H 0 1 N N N -11.515 20.055 50.648 ? ? ? H14  RET 33 
RET H15  H15  H 0 1 N N N -11.861 22.725 49.294 ? ? ? H15  RET 34 
RET H161 1H16 H 0 0 N N N -7.314  13.677 52.072 ? ? ? H161 RET 35 
RET H162 2H16 H 0 0 N N N -6.653  12.020 51.471 ? ? ? H162 RET 36 
RET H163 3H16 H 0 0 N N N -7.491  11.990 52.889 ? ? ? H163 RET 37 
RET H171 1H17 H 0 0 N N N -6.547  14.852 54.083 ? ? ? H171 RET 38 
RET H172 2H17 H 0 0 N N N -6.750  13.236 54.952 ? ? ? H172 RET 39 
RET H173 3H17 H 0 0 N N N -5.250  14.003 55.087 ? ? ? H173 RET 40 
RET H181 1H18 H 0 0 N N N -2.636  15.138 50.774 ? ? ? H181 RET 41 
RET H182 2H18 H 0 0 N N N -1.343  14.759 52.039 ? ? ? H182 RET 42 
RET H183 3H18 H 0 0 N N N -1.619  13.597 50.844 ? ? ? H183 RET 43 
RET H191 1H19 H 0 0 N N N -5.857  17.856 48.406 ? ? ? H191 RET 44 
RET H192 2H19 H 0 0 N N N -4.535  17.253 49.494 ? ? ? H192 RET 45 
RET H193 3H19 H 0 0 N N N -5.488  16.096 48.646 ? ? ? H193 RET 46 
RET H201 1H20 H 0 0 N N N -10.082 21.387 47.335 ? ? ? H201 RET 47 
RET H202 2H20 H 0 0 N N N -8.465  20.783 47.904 ? ? ? H202 RET 48 
RET H203 3H20 H 0 0 N N N -9.601  19.635 47.313 ? ? ? H203 RET 49 
# 
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 
RET C1  C2   SING N N 1  
RET C1  C6   SING N N 2  
RET C1  C16  SING N N 3  
RET C1  C17  SING N N 4  
RET C2  C3   SING N N 5  
RET C2  H21  SING N N 6  
RET C2  H22  SING N N 7  
RET C3  C4   SING N N 8  
RET C3  H31  SING N N 9  
RET C3  H32  SING N N 10 
RET C4  C5   SING N N 11 
RET C4  H41  SING N N 12 
RET C4  H42  SING N N 13 
RET C5  C6   DOUB N N 14 
RET C5  C18  SING N N 15 
RET C6  C7   SING N N 16 
RET C7  C8   DOUB N E 17 
RET C7  H7   SING N N 18 
RET C8  C9   SING N N 19 
RET C8  H8   SING N N 20 
RET C9  C10  DOUB N E 21 
RET C9  C19  SING N N 22 
RET C10 C11  SING N N 23 
RET C10 H10  SING N N 24 
RET C11 C12  DOUB N E 25 
RET C11 H11  SING N N 26 
RET C12 C13  SING N N 27 
RET C12 H12  SING N N 28 
RET C13 C14  DOUB N E 29 
RET C13 C20  SING N N 30 
RET C14 C15  SING N N 31 
RET C14 H14  SING N N 32 
RET C15 O1   DOUB N N 33 
RET C15 H15  SING N N 34 
RET C16 H161 SING N N 35 
RET C16 H162 SING N N 36 
RET C16 H163 SING N N 37 
RET C17 H171 SING N N 38 
RET C17 H172 SING N N 39 
RET C17 H173 SING N N 40 
RET C18 H181 SING N N 41 
RET C18 H182 SING N N 42 
RET C18 H183 SING N N 43 
RET C19 H191 SING N N 44 
RET C19 H192 SING N N 45 
RET C19 H193 SING N N 46 
RET C20 H201 SING N N 47 
RET C20 H202 SING N N 48 
RET C20 H203 SING N N 49 
# 
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 
RET SMILES           ACDLabs              10.04 O=C\C=C(\C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)C)C                                                                                           
RET InChI            InChI                1.02b InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ 
RET InChIKey         InChI                1.02b NCYCYZXNIZJOKI-OVSJKPMPBO                                                                                                            
RET SMILES_CANONICAL CACTVS               3.341 CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C                                                                                           
RET SMILES           CACTVS               3.341 CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C                                                                                                
RET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C=O)\C)\C                                                                                       
RET SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C                                                                                              
# 
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 
RET "SYSTEMATIC NAME" ACDLabs              10.04 retinal                                                                             
RET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal 
# 
