data_A1EM1
# 
_chem_comp.id                                    A1EM1 
_chem_comp.name                                  tetracosan-1-ol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H50 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Tetracosanol 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-17 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        354.653 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EM1 
_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        9M88 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EM1 C10 C1  C 0 1 N N N N N N 119.737 147.171 146.454 -3.827  -0.461 0.002  C10 A1EM1 1  
A1EM1 C13 C2  C 0 1 N N N N N N 118.148 146.879 143.486 -0.080  0.425  -0.001 C13 A1EM1 2  
A1EM1 C15 C3  C 0 1 N N N N N N 117.985 147.184 140.905 2.419   0.427  -0.001 C15 A1EM1 3  
A1EM1 C20 C4  C 0 1 N N N N N N 114.814 147.074 136.138 8.666   -0.452 0.002  C20 A1EM1 4  
A1EM1 C22 C5  C 0 1 N N N N N N 115.074 147.275 133.592 11.164  -0.451 0.002  C22 A1EM1 5  
A1EM1 C24 C6  C 0 1 N N N N N N 115.840 147.110 131.169 13.663  -0.449 0.002  C24 A1EM1 6  
A1EM1 C18 C7  C 0 1 N N N N N N 116.383 147.937 137.902 6.167   -0.454 0.002  C18 A1EM1 7  
A1EM1 C16 C8  C 0 1 N N N N N N 117.996 148.326 139.886 3.669   -0.456 0.002  C16 A1EM1 8  
A1EM1 C12 C9  C 0 1 N N N N N N 118.016 147.801 144.692 -1.328  -0.459 0.002  C12 A1EM1 9  
A1EM1 C23 C10 C 0 1 N N N N N N 114.896 146.594 132.235 12.413  0.434  -0.001 C23 A1EM1 10 
A1EM1 C01 C11 C 0 1 N N N N N N 123.586 148.043 156.567 -15.071 0.415  -0.001 C01 A1EM1 11 
A1EM1 C02 C12 C 0 1 N N N N N N 123.289 147.342 155.260 -13.821 -0.467 0.002  C02 A1EM1 12 
A1EM1 C03 C13 C 0 1 N N N N N N 122.990 148.306 154.133 -12.572 0.417  -0.001 C03 A1EM1 13 
A1EM1 C04 C14 C 0 1 N N N N N N 123.050 147.671 152.757 -11.322 -0.466 0.002  C04 A1EM1 14 
A1EM1 C05 C15 C 0 1 N N N N N N 121.847 148.008 151.912 -10.073 0.419  -0.001 C05 A1EM1 15 
A1EM1 C06 C16 C 0 1 N N N N N N 122.173 147.902 150.439 -8.824  -0.464 0.002  C06 A1EM1 16 
A1EM1 C07 C17 C 0 1 N N N N N N 121.035 148.344 149.535 -7.575  0.420  -0.001 C07 A1EM1 17 
A1EM1 C08 C18 C 0 1 N N N N N N 121.404 148.289 148.055 -6.325  -0.462 0.002  C08 A1EM1 18 
A1EM1 C09 C19 C 0 1 N N N N N N 120.178 148.440 147.162 -5.077  0.422  -0.001 C09 A1EM1 19 
A1EM1 C11 C20 C 0 1 N N N N N N 118.270 147.138 146.027 -2.578  0.424  -0.001 C11 A1EM1 20 
A1EM1 C14 C21 C 0 1 N N N N N N 118.636 147.602 142.224 1.170   -0.457 0.002  C14 A1EM1 21 
A1EM1 C17 C22 C 0 1 N N N N N N 117.817 147.932 138.421 4.917   0.428  -0.001 C17 A1EM1 22 
A1EM1 C19 C23 C 0 1 N N N N N N 116.246 147.102 136.634 7.416   0.430  -0.001 C19 A1EM1 23 
A1EM1 C21 C24 C 0 1 N N N N N N 114.721 146.386 134.792 9.914   0.432  -0.001 C21 A1EM1 24 
A1EM1 O25 O1  O 0 1 N N N N N N 116.945 146.277 131.170 14.829  0.377  -0.001 O25 A1EM1 25 
A1EM1 H1  H1  H 0 1 N N N N N N 119.912 146.324 147.134 -3.826  -1.087 0.894  H1  A1EM1 26 
A1EM1 H2  H2  H 0 1 N N N N N N 120.356 147.052 145.553 -3.826  -1.093 -0.886 H2  A1EM1 27 
A1EM1 H3  H3  H 0 1 N N N N N N 117.164 146.435 143.276 -0.080  1.051  -0.893 H3  A1EM1 28 
A1EM1 H4  H4  H 0 1 N N N N N N 118.865 146.082 143.732 -0.080  1.057  0.887  H4  A1EM1 29 
A1EM1 H5  H5  H 0 1 N N N N N N 116.943 146.888 141.099 2.418   1.059  0.887  H5  A1EM1 30 
A1EM1 H6  H6  H 0 1 N N N N N N 118.538 146.329 140.489 2.418   1.053  -0.893 H6  A1EM1 31 
A1EM1 H7  H7  H 0 1 N N N N N N 114.446 148.106 136.041 8.666   -1.079 0.894  H7  A1EM1 32 
A1EM1 H8  H8  H 0 1 N N N N N N 114.192 146.530 136.864 8.666   -1.085 -0.886 H8  A1EM1 33 
A1EM1 H9  H9  H 0 1 N N N N N N 116.126 147.583 133.688 11.165  -1.083 -0.886 H9  A1EM1 34 
A1EM1 H10 H10 H 0 1 N N N N N N 114.427 148.164 133.619 11.165  -1.077 0.894  H10 A1EM1 35 
A1EM1 H11 H11 H 0 1 N N N N N N 116.144 148.141 131.401 13.663  -1.075 0.894  H11 A1EM1 36 
A1EM1 H12 H12 H 0 1 N N N N N N 115.349 147.085 130.185 13.663  -1.081 -0.886 H12 A1EM1 37 
A1EM1 H13 H13 H 0 1 N N N N N N 116.086 148.973 137.682 6.168   -1.080 0.894  H13 A1EM1 38 
A1EM1 H14 H14 H 0 1 N N N N N N 115.721 147.522 138.676 6.168   -1.086 -0.886 H14 A1EM1 39 
A1EM1 H15 H15 H 0 1 N N N N N N 118.961 148.846 139.977 3.669   -1.082 0.894  H15 A1EM1 40 
A1EM1 H16 H16 H 0 1 N N N N N N 117.181 149.017 140.149 3.669   -1.088 -0.886 H16 A1EM1 41 
A1EM1 H17 H17 H 0 1 N N N N N N 118.738 148.623 144.575 -1.328  -1.091 -0.886 H17 A1EM1 42 
A1EM1 H18 H18 H 0 1 N N N N N N 116.994 148.209 144.701 -1.328  -1.085 0.894  H18 A1EM1 43 
A1EM1 H19 H19 H 0 1 N N N N N N 113.863 146.761 131.895 12.412  1.060  -0.893 H19 A1EM1 44 
A1EM1 H20 H20 H 0 1 N N N N N N 115.071 145.515 132.362 12.412  1.066  0.886  H20 A1EM1 45 
A1EM1 H21 H21 H 0 1 N N N N N N 123.795 147.295 157.346 -15.071 1.041  -0.893 H21 A1EM1 46 
A1EM1 H22 H22 H 0 1 N N N N N N 124.462 148.696 156.442 -15.960 -0.215 0.001  H22 A1EM1 47 
A1EM1 H23 H23 H 0 1 N N N N N N 122.717 148.648 156.864 -15.071 1.047  0.887  H23 A1EM1 48 
A1EM1 H24 H24 H 0 1 N N N N N N 122.417 146.687 155.403 -13.820 -1.094 0.894  H24 A1EM1 49 
A1EM1 H25 H25 H 0 1 N N N N N N 124.162 146.734 154.981 -13.820 -1.100 -0.886 H25 A1EM1 50 
A1EM1 H26 H26 H 0 1 N N N N N N 123.725 149.124 154.171 -12.572 1.043  -0.893 H26 A1EM1 51 
A1EM1 H27 H27 H 0 1 N N N N N N 121.980 148.714 154.284 -12.572 1.049  0.887  H27 A1EM1 52 
A1EM1 H28 H28 H 0 1 N N N N N N 123.104 146.579 152.875 -11.322 -1.092 0.894  H28 A1EM1 53 
A1EM1 H29 H29 H 0 1 N N N N N N 123.954 148.029 152.242 -11.322 -1.098 -0.886 H29 A1EM1 54 
A1EM1 H30 H30 H 0 1 N N N N N N 121.526 149.036 152.136 -10.074 1.045  -0.893 H30 A1EM1 55 
A1EM1 H31 H31 H 0 1 N N N N N N 121.032 147.309 152.151 -10.074 1.051  0.887  H31 A1EM1 56 
A1EM1 H32 H32 H 0 1 N N N N N N 122.413 146.853 150.210 -8.823  -1.090 0.894  H32 A1EM1 57 
A1EM1 H33 H33 H 0 1 N N N N N N 123.049 148.533 150.230 -8.823  -1.096 -0.886 H33 A1EM1 58 
A1EM1 H34 H34 H 0 1 N N N N N N 120.763 149.378 149.792 -7.576  1.046  -0.893 H34 A1EM1 59 
A1EM1 H35 H35 H 0 1 N N N N N N 120.172 147.684 149.707 -7.576  1.052  0.887  H35 A1EM1 60 
A1EM1 H36 H36 H 0 1 N N N N N N 121.883 147.322 147.843 -6.325  -1.089 0.894  H36 A1EM1 61 
A1EM1 H37 H37 H 0 1 N N N N N N 122.109 149.104 147.833 -6.325  -1.095 -0.886 H37 A1EM1 62 
A1EM1 H38 H38 H 0 1 N N N N N N 120.405 149.196 146.396 -5.077  1.054  0.887  H38 A1EM1 63 
A1EM1 H39 H39 H 0 1 N N N N N N 119.343 148.790 147.786 -5.077  1.048  -0.893 H39 A1EM1 64 
A1EM1 H40 H40 H 0 1 N N N N N N 117.673 147.656 146.792 -2.579  1.050  -0.893 H40 A1EM1 65 
A1EM1 H41 H41 H 0 1 N N N N N N 117.950 146.088 145.961 -2.579  1.056  0.887  H41 A1EM1 66 
A1EM1 H42 H42 H 0 1 N N N N N N 119.718 147.424 142.134 1.171   -1.084 0.894  H42 A1EM1 67 
A1EM1 H43 H43 H 0 1 N N N N N N 118.451 148.678 142.362 1.171   -1.090 -0.886 H43 A1EM1 68 
A1EM1 H44 H44 H 0 1 N N N N N N 118.218 146.916 138.294 4.917   1.061  0.887  H44 A1EM1 69 
A1EM1 H45 H45 H 0 1 N N N N N N 118.400 148.636 137.809 4.917   1.055  -0.893 H45 A1EM1 70 
A1EM1 H46 H46 H 0 1 N N N N N N 116.570 146.073 136.847 7.415   1.062  0.886  H46 A1EM1 71 
A1EM1 H47 H47 H 0 1 N N N N N N 116.887 147.534 135.851 7.415   1.057  -0.893 H47 A1EM1 72 
A1EM1 H48 H48 H 0 1 N N N N N N 113.689 146.027 134.661 9.914   1.058  -0.893 H48 A1EM1 73 
A1EM1 H49 H49 H 0 1 N N N N N N 115.410 145.528 134.797 9.914   1.064  0.886  H49 A1EM1 74 
A1EM1 H50 H50 H 0 1 N N N N N N 117.563 146.570 130.511 15.660  -0.117 0.000  H50 A1EM1 75 
# 
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 
A1EM1 C24 O25 SING N N 1  
A1EM1 C24 C23 SING N N 2  
A1EM1 C23 C22 SING N N 3  
A1EM1 C22 C21 SING N N 4  
A1EM1 C21 C20 SING N N 5  
A1EM1 C20 C19 SING N N 6  
A1EM1 C19 C18 SING N N 7  
A1EM1 C18 C17 SING N N 8  
A1EM1 C17 C16 SING N N 9  
A1EM1 C16 C15 SING N N 10 
A1EM1 C15 C14 SING N N 11 
A1EM1 C14 C13 SING N N 12 
A1EM1 C13 C12 SING N N 13 
A1EM1 C12 C11 SING N N 14 
A1EM1 C11 C10 SING N N 15 
A1EM1 C10 C09 SING N N 16 
A1EM1 C09 C08 SING N N 17 
A1EM1 C08 C07 SING N N 18 
A1EM1 C07 C06 SING N N 19 
A1EM1 C06 C05 SING N N 20 
A1EM1 C05 C04 SING N N 21 
A1EM1 C04 C03 SING N N 22 
A1EM1 C03 C02 SING N N 23 
A1EM1 C02 C01 SING N N 24 
A1EM1 C10 H1  SING N N 25 
A1EM1 C10 H2  SING N N 26 
A1EM1 C13 H3  SING N N 27 
A1EM1 C13 H4  SING N N 28 
A1EM1 C15 H5  SING N N 29 
A1EM1 C15 H6  SING N N 30 
A1EM1 C20 H7  SING N N 31 
A1EM1 C20 H8  SING N N 32 
A1EM1 C22 H9  SING N N 33 
A1EM1 C22 H10 SING N N 34 
A1EM1 C24 H11 SING N N 35 
A1EM1 C24 H12 SING N N 36 
A1EM1 C18 H13 SING N N 37 
A1EM1 C18 H14 SING N N 38 
A1EM1 C16 H15 SING N N 39 
A1EM1 C16 H16 SING N N 40 
A1EM1 C12 H17 SING N N 41 
A1EM1 C12 H18 SING N N 42 
A1EM1 C23 H19 SING N N 43 
A1EM1 C23 H20 SING N N 44 
A1EM1 C01 H21 SING N N 45 
A1EM1 C01 H22 SING N N 46 
A1EM1 C01 H23 SING N N 47 
A1EM1 C02 H24 SING N N 48 
A1EM1 C02 H25 SING N N 49 
A1EM1 C03 H26 SING N N 50 
A1EM1 C03 H27 SING N N 51 
A1EM1 C04 H28 SING N N 52 
A1EM1 C04 H29 SING N N 53 
A1EM1 C05 H30 SING N N 54 
A1EM1 C05 H31 SING N N 55 
A1EM1 C06 H32 SING N N 56 
A1EM1 C06 H33 SING N N 57 
A1EM1 C07 H34 SING N N 58 
A1EM1 C07 H35 SING N N 59 
A1EM1 C08 H36 SING N N 60 
A1EM1 C08 H37 SING N N 61 
A1EM1 C09 H38 SING N N 62 
A1EM1 C09 H39 SING N N 63 
A1EM1 C11 H40 SING N N 64 
A1EM1 C11 H41 SING N N 65 
A1EM1 C14 H42 SING N N 66 
A1EM1 C14 H43 SING N N 67 
A1EM1 C17 H44 SING N N 68 
A1EM1 C17 H45 SING N N 69 
A1EM1 C19 H46 SING N N 70 
A1EM1 C19 H47 SING N N 71 
A1EM1 C21 H48 SING N N 72 
A1EM1 C21 H49 SING N N 73 
A1EM1 O25 H50 SING N N 74 
# 
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 
A1EM1 InChI            InChI                1.06  InChI=1S/C24H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h25H,2-24H2,1H3 
A1EM1 InChIKey         InChI                1.06  TYWMIZZBOVGFOV-UHFFFAOYSA-N                                                                         
A1EM1 SMILES_CANONICAL CACTVS               3.385 CCCCCCCCCCCCCCCCCCCCCCCCO                                                                           
A1EM1 SMILES           CACTVS               3.385 CCCCCCCCCCCCCCCCCCCCCCCCO                                                                           
A1EM1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCCCCCCCCCCCCCCCCCCCCCCCO                                                                           
A1EM1 SMILES           "OpenEye OEToolkits" 2.0.7 CCCCCCCCCCCCCCCCCCCCCCCCO                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1EM1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        tetracosan-1-ol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EM1 "Create component" 2025-03-17 PDBC 
A1EM1 "Initial release"  2025-09-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EM1 
_pdbx_chem_comp_synonyms.name         Tetracosanol 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
