data_A1BMF
# 
_chem_comp.id                                    A1BMF 
_chem_comp.name                                  "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H26 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-20 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        238.432 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMF 
_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        9MLO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1BMF C10 C1  C 0 1 N N N N N N -56.100 -21.918 1.469 3.426  0.621  -0.408 C10 A1BMF 1  
A1BMF C02 C2  C 0 1 N N N N N N -59.632 -16.570 6.325 -5.048 -0.610 -0.879 C02 A1BMF 2  
A1BMF C03 C3  C 0 1 N N N N N N -58.938 -17.907 6.111 -3.548 -0.507 -0.777 C03 A1BMF 3  
A1BMF C04 C4  C 0 1 N N N N N N -58.059 -17.963 5.109 -2.911 -1.148 0.171  C04 A1BMF 4  
A1BMF C05 C5  C 0 1 N N N N N N -57.291 -19.225 4.837 -1.404 -1.155 0.193  C05 A1BMF 5  
A1BMF C06 C6  C 0 1 N N N N N N -58.269 -20.361 4.940 -0.902 -0.040 1.113  C06 A1BMF 6  
A1BMF C07 C7  C 0 1 N N N N N N -57.872 -20.847 3.571 0.604  -0.047 1.136  C07 A1BMF 7  
A1BMF C08 C8  C 0 1 N N N N N N -57.633 -22.136 3.473 1.270  1.014  0.752  C08 A1BMF 8  
A1BMF C09 C9  C 0 1 N N N N N N -57.236 -22.731 2.099 2.769  1.058  0.903  C09 A1BMF 9  
A1BMF C11 C10 C 0 1 N N N N N N -55.379 -22.139 2.769 4.925  0.665  -0.257 C11 A1BMF 10 
A1BMF C12 C11 C 0 1 N N N N N N -54.513 -21.280 3.121 5.641  -0.402 -0.514 C12 A1BMF 11 
A1BMF C13 C12 C 0 1 N N N N N N -54.222 -20.188 2.084 7.140  -0.357 -0.363 C13 A1BMF 12 
A1BMF C14 C13 C 0 1 N N N N N N -53.903 -21.585 4.539 4.965  -1.673 -0.959 C14 A1BMF 13 
A1BMF C15 C14 C 0 1 N N N N N N -57.882 -22.988 4.724 0.537  2.190  0.161  C15 A1BMF 14 
A1BMF C16 C15 C 0 1 N N N N N N -57.732 -16.793 4.201 -3.684 -1.879 1.238  C16 A1BMF 15 
A1BMF S01 S1  S 0 1 N N N N N N -60.646 -16.901 7.802 -5.787 1.024  -0.607 S01 A1BMF 16 
A1BMF H1  H1  H 0 1 N N N N N N -55.628 -22.380 0.590 3.115  -0.395 -0.649 H1  A1BMF 17 
A1BMF H2  H2  H 0 1 N N N N N N -56.346 -20.870 1.245 3.122  1.294  -1.209 H2  A1BMF 18 
A1BMF H3  H3  H 0 1 N N N N N N -58.904 -15.767 6.512 -5.321 -0.971 -1.871 H3  A1BMF 19 
A1BMF H4  H4  H 0 1 N N N N N N -60.259 -16.303 5.462 -5.417 -1.306 -0.125 H4  A1BMF 20 
A1BMF H5  H5  H 0 1 N N N N N N -59.145 -18.763 6.736 -2.999 0.095  -1.485 H5  A1BMF 21 
A1BMF H6  H6  H 0 1 N N N N N N -56.489 -19.348 5.580 -1.051 -2.118 0.563  H6  A1BMF 22 
A1BMF H7  H7  H 0 1 N N N N N N -56.854 -19.192 3.828 -1.025 -0.992 -0.815 H7  A1BMF 23 
A1BMF H8  H8  H 0 1 N N N N N N -59.319 -20.041 5.014 -1.256 0.922  0.743  H8  A1BMF 24 
A1BMF H9  H9  H 0 1 N N N N N N -58.045 -21.072 5.749 -1.282 -0.203 2.122  H9  A1BMF 25 
A1BMF H10 H10 H 0 1 N N N N N N -57.789 -20.180 2.725 1.135  -0.927 1.468  H10 A1BMF 26 
A1BMF H11 H11 H 0 1 N N N N N N -58.109 -22.711 1.430 3.074  0.385  1.704  H11 A1BMF 27 
A1BMF H12 H12 H 0 1 N N N N N N -56.904 -23.770 2.237 3.080  2.074  1.144  H12 A1BMF 28 
A1BMF H13 H13 H 0 1 N N N N N N -55.591 -23.001 3.384 5.409  1.576  0.062  H13 A1BMF 29 
A1BMF H14 H14 H 0 1 N N N N N N -53.463 -19.497 2.481 7.411  -0.643 0.653  H14 A1BMF 30 
A1BMF H15 H15 H 0 1 N N N N N N -53.848 -20.651 1.159 7.596  -1.051 -1.069 H15 A1BMF 31 
A1BMF H16 H16 H 0 1 N N N N N N -55.146 -19.632 1.868 7.495  0.653  -0.564 H16 A1BMF 32 
A1BMF H17 H17 H 0 1 N N N N N N -54.393 -22.472 4.967 4.423  -1.490 -1.887 H17 A1BMF 33 
A1BMF H18 H18 H 0 1 N N N N N N -52.824 -21.774 4.441 5.717  -2.445 -1.124 H18 A1BMF 34 
A1BMF H19 H19 H 0 1 N N N N N N -54.065 -20.722 5.201 4.268  -2.003 -0.189 H19 A1BMF 35 
A1BMF H20 H20 H 0 1 N N N N N N -58.149 -22.334 5.567 0.185  2.839  0.963  H20 A1BMF 36 
A1BMF H21 H21 H 0 1 N N N N N N -58.706 -23.691 4.531 1.211  2.749  -0.489 H21 A1BMF 37 
A1BMF H22 H22 H 0 1 N N N N N N -56.970 -23.551 4.972 -0.314 1.834  -0.419 H22 A1BMF 38 
A1BMF H23 H23 H 0 1 N N N N N N -58.346 -15.926 4.484 -3.939 -2.877 0.883  H23 A1BMF 39 
A1BMF H24 H24 H 0 1 N N N N N N -56.667 -16.537 4.302 -3.074 -1.958 2.138  H24 A1BMF 40 
A1BMF H25 H25 H 0 1 N N N N N N -57.945 -17.068 3.158 -4.597 -1.329 1.465  H25 A1BMF 41 
A1BMF H26 H26 H 0 1 N N N N N N -61.239 -15.758 7.984 -7.105 0.784  -0.725 H26 A1BMF 42 
# 
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 
A1BMF C10 C09 SING N N 1  
A1BMF C10 C11 SING N N 2  
A1BMF C13 C12 SING N N 3  
A1BMF C09 C08 SING N N 4  
A1BMF C11 C12 DOUB N N 5  
A1BMF C12 C14 SING N N 6  
A1BMF C08 C07 DOUB N E 7  
A1BMF C08 C15 SING N N 8  
A1BMF C07 C06 SING N N 9  
A1BMF C16 C04 SING N N 10 
A1BMF C05 C06 SING N N 11 
A1BMF C05 C04 SING N N 12 
A1BMF C04 C03 DOUB N E 13 
A1BMF C03 C02 SING N N 14 
A1BMF C02 S01 SING N N 15 
A1BMF C10 H1  SING N N 16 
A1BMF C10 H2  SING N N 17 
A1BMF C02 H3  SING N N 18 
A1BMF C02 H4  SING N N 19 
A1BMF C03 H5  SING N N 20 
A1BMF C05 H6  SING N N 21 
A1BMF C05 H7  SING N N 22 
A1BMF C06 H8  SING N N 23 
A1BMF C06 H9  SING N N 24 
A1BMF C07 H10 SING N N 25 
A1BMF C09 H11 SING N N 26 
A1BMF C09 H12 SING N N 27 
A1BMF C11 H13 SING N N 28 
A1BMF C13 H14 SING N N 29 
A1BMF C13 H15 SING N N 30 
A1BMF C13 H16 SING N N 31 
A1BMF C14 H17 SING N N 32 
A1BMF C14 H18 SING N N 33 
A1BMF C14 H19 SING N N 34 
A1BMF C15 H20 SING N N 35 
A1BMF C15 H21 SING N N 36 
A1BMF C15 H22 SING N N 37 
A1BMF C16 H23 SING N N 38 
A1BMF C16 H24 SING N N 39 
A1BMF C16 H25 SING N N 40 
A1BMF S01 H26 SING N N 41 
# 
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 
A1BMF SMILES           ACDLabs              14.52   "C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CS"                                                                        
A1BMF InChI            InChI                1.06    "InChI=1S/C15H26S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+" 
A1BMF InChIKey         InChI                1.06    CJWPDADGDASKGI-YFVJMOTDSA-N                                                                              
A1BMF SMILES_CANONICAL CACTVS               3.385   "CC(C)=CCC\C(C)=C\CC\C(C)=C\CS"                                                                          
A1BMF SMILES           CACTVS               3.385   "CC(C)=CCCC(C)=CCCC(C)=CCS"                                                                              
A1BMF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=CCC/C(=C/CC/C(=C/CS)/C)/C)C"                                                                        
A1BMF SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=CCCC(=CCCC(=CCS)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 
A1BMF "SYSTEMATIC NAME" ACDLabs              14.52   "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol"       
A1BMF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BMF "Create component"   2024-12-20 RCSB 
A1BMF "Modify coordinates" 2025-01-22 RCSB 
A1BMF "Initial release"    2025-07-16 RCSB 
# 
