data_GER
# 
_chem_comp.id                                    GER 
_chem_comp.name                                  "GERAN-8-YL GERAN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H34" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        274.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GER 
_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        1DOA 
_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 
GER C1   C1   C 0 1 N N N 61.911 15.896 40.363 ? ? ? C1   GER 1  
GER C2   C2   C 0 1 N N N 61.687 14.397 40.304 ? ? ? C2   GER 2  
GER C3   C3   C 0 1 N N N 61.790 13.612 41.395 ? ? ? C3   GER 3  
GER C4   C4   C 0 1 N N N 62.145 14.309 42.700 ? ? ? C4   GER 4  
GER C5   C5   C 0 1 N N N 61.555 12.091 41.286 ? ? ? C5   GER 5  
GER C6   C6   C 0 1 N N N 60.997 11.394 40.050 ? ? ? C6   GER 6  
GER C7   C7   C 0 1 N N N 61.507 9.970  39.929 ? ? ? C7   GER 7  
GER C8   C8   C 0 1 N N N 61.819 9.500  38.703 ? ? ? C8   GER 8  
GER C9   C9   C 0 1 N N N 61.616 10.491 37.555 ? ? ? C9   GER 9  
GER C10  C10  C 0 1 N N N 62.329 8.028  38.636 ? ? ? C10  GER 10 
GER C11  C11  C 0 1 N N N 62.504 7.258  37.322 ? ? ? C11  GER 11 
GER C12  C12  C 0 1 N N N 62.675 5.767  37.537 ? ? ? C12  GER 12 
GER C13  C13  C 0 1 N N N 62.851 4.910  36.502 ? ? ? C13  GER 13 
GER C14  C14  C 0 1 N N N 62.874 5.508  35.096 ? ? ? C14  GER 14 
GER C15  C15  C 0 1 N N N 63.029 3.409  36.754 ? ? ? C15  GER 15 
GER C16  C16  C 0 1 N N N 64.026 2.539  35.992 ? ? ? C16  GER 16 
GER C17  C17  C 0 1 N N N 64.267 1.224  36.703 ? ? ? C17  GER 17 
GER C18  C18  C 0 1 N N N 64.144 0.070  36.016 ? ? ? C18  GER 18 
GER C19  C19  C 0 1 N N N 63.758 0.207  34.539 ? ? ? C19  GER 19 
GER C20  C20  C 0 1 N N N 64.412 -1.213 36.841 ? ? ? C20  GER 20 
GER H11  1H1  H 0 1 N N N 61.825 16.545 39.460 ? ? ? H11  GER 21 
GER H12  2H1  H 0 1 N N N 61.230 16.309 41.143 ? ? ? H12  GER 22 
GER H13  3H1  H 0 1 N N N 62.916 16.070 40.812 ? ? ? H13  GER 23 
GER H21  1H2  H 0 1 N N N 61.428 13.831 39.393 ? ? ? H21  GER 24 
GER H41  1H4  H 0 1 N N N 62.230 13.659 43.602 ? ? ? H41  GER 25 
GER H42  2H4  H 0 1 N N N 63.084 14.895 42.569 ? ? ? H42  GER 26 
GER H43  3H4  H 0 1 N N N 61.418 15.131 42.896 ? ? ? H43  GER 27 
GER H51  1H5  H 0 1 N N N 62.522 11.594 41.530 ? ? ? H51  GER 28 
GER H52  2H5  H 0 1 N N N 60.905 11.799 42.144 ? ? ? H52  GER 29 
GER H61  1H6  H 0 1 N N N 59.882 11.429 40.032 ? ? ? H61  GER 30 
GER H62  2H6  H 0 1 N N N 61.205 11.980 39.124 ? ? ? H62  GER 31 
GER H71  1H7  H 0 1 N N N 61.655 9.255  40.756 ? ? ? H71  GER 32 
GER H91  1H9  H 0 1 N N N 61.873 10.102 36.542 ? ? ? H91  GER 33 
GER H92  2H9  H 0 1 N N N 60.570 10.878 37.562 ? ? ? H92  GER 34 
GER H93  3H9  H 0 1 N N N 62.175 11.433 37.758 ? ? ? H93  GER 35 
GER H101 1H10 H 0 0 N N N 63.304 7.989  39.175 ? ? ? H101 GER 36 
GER H102 2H10 H 0 0 N N N 61.667 7.417  39.293 ? ? ? H102 GER 37 
GER H111 1H11 H 0 0 N N N 61.663 7.467  36.620 ? ? ? H111 GER 38 
GER H112 2H11 H 0 0 N N N 63.346 7.675  36.722 ? ? ? H112 GER 39 
GER H121 1H12 H 0 0 N N N 62.671 5.268  38.520 ? ? ? H121 GER 40 
GER H141 1H14 H 0 0 N N N 63.018 4.802  34.244 ? ? ? H141 GER 41 
GER H142 2H14 H 0 0 N N N 61.945 6.102  34.931 ? ? ? H142 GER 42 
GER H143 3H14 H 0 0 N N N 63.645 6.311  35.047 ? ? ? H143 GER 43 
GER H151 1H15 H 0 0 N N N 63.240 3.279  37.841 ? ? ? H151 GER 44 
GER H152 2H15 H 0 0 N N N 62.025 2.934  36.645 ? ? ? H152 GER 45 
GER H161 1H16 H 0 0 N N N 63.706 2.380  34.935 ? ? ? H161 GER 46 
GER H162 2H16 H 0 0 N N N 64.981 3.082  35.802 ? ? ? H162 GER 47 
GER H171 1H17 H 0 0 N N N 64.543 1.101  37.763 ? ? ? H171 GER 48 
GER H191 1H19 H 0 0 N N N 63.656 -0.747 33.971 ? ? ? H191 GER 49 
GER H192 2H19 H 0 0 N N N 62.821 0.804  34.446 ? ? ? H192 GER 50 
GER H193 3H19 H 0 0 N N N 64.478 0.881  34.020 ? ? ? H193 GER 51 
GER H201 1H20 H 0 0 N N N 64.310 -2.167 36.273 ? ? ? H201 GER 52 
GER H202 2H20 H 0 0 N N N 65.415 -1.157 37.324 ? ? ? H202 GER 53 
GER H203 3H20 H 0 0 N N N 63.761 -1.232 37.746 ? ? ? H203 GER 54 
# 
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 
GER C1  C2   SING N N 1  
GER C1  H11  SING N N 2  
GER C1  H12  SING N N 3  
GER C1  H13  SING N N 4  
GER C2  C3   DOUB N E 5  
GER C2  H21  SING N N 6  
GER C3  C4   SING N N 7  
GER C3  C5   SING N N 8  
GER C4  H41  SING N N 9  
GER C4  H42  SING N N 10 
GER C4  H43  SING N N 11 
GER C5  C6   SING N N 12 
GER C5  H51  SING N N 13 
GER C5  H52  SING N N 14 
GER C6  C7   SING N N 15 
GER C6  H61  SING N N 16 
GER C6  H62  SING N N 17 
GER C7  C8   DOUB N E 18 
GER C7  H71  SING N N 19 
GER C8  C9   SING N N 20 
GER C8  C10  SING N N 21 
GER C9  H91  SING N N 22 
GER C9  H92  SING N N 23 
GER C9  H93  SING N N 24 
GER C10 C11  SING N N 25 
GER C10 H101 SING N N 26 
GER C10 H102 SING N N 27 
GER C11 C12  SING N N 28 
GER C11 H111 SING N N 29 
GER C11 H112 SING N N 30 
GER C12 C13  DOUB N E 31 
GER C12 H121 SING N N 32 
GER C13 C14  SING N N 33 
GER C13 C15  SING N N 34 
GER C14 H141 SING N N 35 
GER C14 H142 SING N N 36 
GER C14 H143 SING N N 37 
GER C15 C16  SING N N 38 
GER C15 H151 SING N N 39 
GER C15 H152 SING N N 40 
GER C16 C17  SING N N 41 
GER C16 H161 SING N N 42 
GER C16 H162 SING N N 43 
GER C17 C18  DOUB N N 44 
GER C17 H171 SING N N 45 
GER C18 C19  SING N N 46 
GER C18 C20  SING N N 47 
GER C19 H191 SING N N 48 
GER C19 H192 SING N N 49 
GER C19 H193 SING N N 50 
GER C20 H201 SING N N 51 
GER C20 H202 SING N N 52 
GER C20 H203 SING N N 53 
# 
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 
GER SMILES           ACDLabs              10.04 C(=C/CCC(=C/C)/C)(\CC/C=C(/CC/C=C(\C)C)C)C                                                                                 
GER InChI            InChI                1.02b InChI=1/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,8-10,12-13,16H2,1-6H3/b18-7+,19-15+,20-14+ 
GER InChIKey         InChI                1.02b HSOYJGBJQAKCNA-CAIKYXSQBI                                                                                                  
GER SMILES_CANONICAL CACTVS               3.341 C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C                                                                                     
GER SMILES           CACTVS               3.341 CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C                                                                                           
GER SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C                                                                                  
GER SMILES           "OpenEye OEToolkits" 1.5.0 CC=C(C)CCC=C(C)CCC=C(C)CCC=C(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 
GER "SYSTEMATIC NAME" ACDLabs              10.04 (6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene 
GER "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene 
# 
