data_A1EQ8
# 
_chem_comp.id                                    A1EQ8 
_chem_comp.name                                  icosan-1-ol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H42 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-04 
_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                        298.547 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EQ8 
_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 
A1EQ8 C12 C1  C 0 1 N N N N N N 128.261 146.272 152.648 -1.172  -0.460 0.002  C12 A1EQ8 1  
A1EQ8 C13 C2  C 0 1 N N N N N N 129.001 145.630 153.782 -2.420  0.424  -0.001 C13 A1EQ8 2  
A1EQ8 C14 C3  C 0 1 N N N N N N 128.551 146.236 155.068 -3.670  -0.458 0.002  C14 A1EQ8 3  
A1EQ8 C15 C4  C 0 1 N N N N N N 129.164 145.524 156.239 -4.919  0.427  -0.001 C15 A1EQ8 4  
A1EQ8 C16 C5  C 0 1 N N N N N N 128.459 146.026 157.470 -6.169  -0.455 0.002  C16 A1EQ8 5  
A1EQ8 C17 C6  C 0 1 N N N N N N 129.329 146.094 158.695 -7.417  0.429  -0.001 C17 A1EQ8 6  
A1EQ8 C18 C7  C 0 1 N N N N N N 129.713 144.738 159.249 -8.667  -0.453 0.002  C18 A1EQ8 7  
A1EQ8 C19 C8  C 0 1 N N N N N N 129.763 144.817 160.762 -9.916  0.432  -0.001 C19 A1EQ8 8  
A1EQ8 C20 C9  C 0 1 N N N N N N 130.303 143.556 161.396 -11.166 -0.451 0.002  C20 A1EQ8 9  
A1EQ8 O21 O1  O 0 1 N N N N N N 129.870 143.455 162.719 -12.332 0.375  -0.001 O21 A1EQ8 10 
A1EQ8 C01 C10 C 0 1 N N N N N N 128.509 148.108 141.291 12.571  0.410  -0.001 C01 A1EQ8 11 
A1EQ8 C02 C11 C 0 1 N N N N N N 127.190 148.820 141.064 11.320  -0.472 0.002  C02 A1EQ8 12 
A1EQ8 C03 C12 C 0 1 N N N N N N 126.654 149.538 142.274 10.072  0.413  -0.001 C03 A1EQ8 13 
A1EQ8 C04 C13 C 0 1 N N N N N N 126.367 148.645 143.476 8.822   -0.470 0.002  C04 A1EQ8 14 
A1EQ8 C05 C14 C 0 1 N N N N N N 127.506 148.372 144.448 7.574   0.415  -0.001 C05 A1EQ8 15 
A1EQ8 C06 C15 C 0 1 N N N N N N 127.087 148.191 145.897 6.324   -0.467 0.002  C06 A1EQ8 16 
A1EQ8 C07 C16 C 0 1 N N N N N N 128.241 147.581 146.676 5.075   0.417  -0.001 C07 A1EQ8 17 
A1EQ8 C08 C17 C 0 1 N N N N N N 128.249 147.999 148.120 3.825   -0.465 0.002  C08 A1EQ8 18 
A1EQ8 C09 C18 C 0 1 N N N N N N 128.915 147.012 149.043 2.577   0.420  -0.001 C09 A1EQ8 19 
A1EQ8 C10 C19 C 0 1 N N N N N N 128.338 147.198 150.415 1.327   -0.463 0.002  C10 A1EQ8 20 
A1EQ8 C11 C20 C 0 1 N N N N N N 129.111 146.412 151.424 0.078   0.422  -0.001 C11 A1EQ8 21 
A1EQ8 H1  H1  H 0 1 N N N N N N 127.927 147.272 152.964 -1.173  -1.086 0.894  H1  A1EQ8 22 
A1EQ8 H2  H2  H 0 1 N N N N N N 127.385 145.654 152.402 -1.173  -1.092 -0.886 H2  A1EQ8 23 
A1EQ8 H3  H3  H 0 1 N N N N N N 128.793 144.550 153.792 -2.420  1.057  0.887  H3  A1EQ8 24 
A1EQ8 H4  H4  H 0 1 N N N N N N 130.081 145.795 153.656 -2.420  1.051  -0.893 H4  A1EQ8 25 
A1EQ8 H5  H5  H 0 1 N N N N N N 128.851 147.294 155.092 -3.671  -1.090 -0.886 H5  A1EQ8 26 
A1EQ8 H6  H6  H 0 1 N N N N N N 127.455 146.164 155.136 -3.671  -1.084 0.894  H6  A1EQ8 27 
A1EQ8 H7  H7  H 0 1 N N N N N N 129.023 144.438 156.138 -4.918  1.059  0.887  H7  A1EQ8 28 
A1EQ8 H8  H8  H 0 1 N N N N N N 130.239 145.750 156.299 -4.918  1.053  -0.893 H8  A1EQ8 29 
A1EQ8 H9  H9  H 0 1 N N N N N N 128.078 147.037 157.261 -6.169  -1.088 -0.886 H9  A1EQ8 30 
A1EQ8 H10 H10 H 0 1 N N N N N N 127.616 145.353 157.683 -6.169  -1.082 0.894  H10 A1EQ8 31 
A1EQ8 H11 H11 H 0 1 N N N N N N 130.250 146.636 158.436 -7.417  1.061  0.886  H11 A1EQ8 32 
A1EQ8 H12 H12 H 0 1 N N N N N N 128.786 146.646 159.476 -7.417  1.056  -0.893 H12 A1EQ8 33 
A1EQ8 H13 H13 H 0 1 N N N N N N 128.966 143.990 158.944 -8.668  -1.085 -0.886 H13 A1EQ8 34 
A1EQ8 H14 H14 H 0 1 N N N N N N 130.701 144.448 158.862 -8.668  -1.079 0.894  H14 A1EQ8 35 
A1EQ8 H15 H15 H 0 1 N N N N N N 130.410 145.659 161.049 -9.915  1.064  0.886  H15 A1EQ8 36 
A1EQ8 H16 H16 H 0 1 N N N N N N 128.744 144.992 161.139 -9.915  1.058  -0.893 H16 A1EQ8 37 
A1EQ8 H17 H17 H 0 1 N N N N N N 129.946 142.683 160.830 -11.167 -1.083 -0.886 H17 A1EQ8 38 
A1EQ8 H18 H18 H 0 1 N N N N N N 131.402 143.581 161.375 -11.167 -1.077 0.894  H18 A1EQ8 39 
A1EQ8 H19 H19 H 0 1 N N N N N N 130.216 142.659 163.106 -13.163 -0.118 0.000  H19 A1EQ8 40 
A1EQ8 H20 H20 H 0 1 N N N N N N 128.824 147.614 140.360 12.571  1.036  -0.893 H20 A1EQ8 41 
A1EQ8 H21 H21 H 0 1 N N N N N N 129.273 148.839 141.595 12.571  1.043  0.887  H21 A1EQ8 42 
A1EQ8 H22 H22 H 0 1 N N N N N N 128.387 147.355 142.083 13.460  -0.220 0.001  H22 A1EQ8 43 
A1EQ8 H23 H23 H 0 1 N N N N N N 127.331 149.558 140.261 11.320  -1.104 -0.886 H23 A1EQ8 44 
A1EQ8 H24 H24 H 0 1 N N N N N N 126.446 148.074 140.749 11.320  -1.098 0.894  H24 A1EQ8 45 
A1EQ8 H25 H25 H 0 1 N N N N N N 127.393 150.293 142.578 10.073  1.045  0.887  H25 A1EQ8 46 
A1EQ8 H26 H26 H 0 1 N N N N N N 125.717 150.037 141.988 10.073  1.039  -0.893 H26 A1EQ8 47 
A1EQ8 H27 H27 H 0 1 N N N N N N 125.554 149.117 144.048 8.821   -1.102 -0.886 H27 A1EQ8 48 
A1EQ8 H28 H28 H 0 1 N N N N N N 126.027 147.673 143.089 8.821   -1.096 0.894  H28 A1EQ8 49 
A1EQ8 H29 H29 H 0 1 N N N N N N 128.018 147.454 144.124 7.574   1.047  0.887  H29 A1EQ8 50 
A1EQ8 H30 H30 H 0 1 N N N N N N 128.206 149.219 144.399 7.574   1.041  -0.893 H30 A1EQ8 51 
A1EQ8 H31 H31 H 0 1 N N N N N N 126.826 149.168 146.330 6.323   -1.099 -0.886 H31 A1EQ8 52 
A1EQ8 H32 H32 H 0 1 N N N N N N 126.215 147.523 145.947 6.323   -1.094 0.894  H32 A1EQ8 53 
A1EQ8 H33 H33 H 0 1 N N N N N N 128.159 146.485 146.627 5.076   1.050  0.887  H33 A1EQ8 54 
A1EQ8 H34 H34 H 0 1 N N N N N N 129.186 147.899 146.212 5.076   1.044  -0.893 H34 A1EQ8 55 
A1EQ8 H35 H35 H 0 1 N N N N N N 128.781 148.959 148.199 3.824   -1.097 -0.886 H35 A1EQ8 56 
A1EQ8 H36 H36 H 0 1 N N N N N N 127.207 148.129 148.448 3.824   -1.091 0.894  H36 A1EQ8 57 
A1EQ8 H37 H37 H 0 1 N N N N N N 128.724 145.987 148.694 2.577   1.052  0.887  H37 A1EQ8 58 
A1EQ8 H38 H38 H 0 1 N N N N N N 129.999 147.195 149.066 2.577   1.046  -0.893 H38 A1EQ8 59 
A1EQ8 H39 H39 H 0 1 N N N N N N 128.377 148.265 150.681 1.326   -1.095 -0.886 H39 A1EQ8 60 
A1EQ8 H40 H40 H 0 1 N N N N N N 127.292 146.857 150.416 1.326   -1.089 0.894  H40 A1EQ8 61 
A1EQ8 H41 H41 H 0 1 N N N N N N 129.350 145.417 151.019 0.079   1.048  -0.893 H41 A1EQ8 62 
A1EQ8 H42 H42 H 0 1 N N N N N N 130.043 146.940 151.675 0.079   1.054  0.887  H42 A1EQ8 63 
# 
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 
A1EQ8 C02 C01 SING N N 1  
A1EQ8 C02 C03 SING N N 2  
A1EQ8 C03 C04 SING N N 3  
A1EQ8 C04 C05 SING N N 4  
A1EQ8 C05 C06 SING N N 5  
A1EQ8 C06 C07 SING N N 6  
A1EQ8 C07 C08 SING N N 7  
A1EQ8 C08 C09 SING N N 8  
A1EQ8 C09 C10 SING N N 9  
A1EQ8 C10 C11 SING N N 10 
A1EQ8 C11 C12 SING N N 11 
A1EQ8 C12 C13 SING N N 12 
A1EQ8 C13 C14 SING N N 13 
A1EQ8 C14 C15 SING N N 14 
A1EQ8 C15 C16 SING N N 15 
A1EQ8 C16 C17 SING N N 16 
A1EQ8 C17 C18 SING N N 17 
A1EQ8 C18 C19 SING N N 18 
A1EQ8 C19 C20 SING N N 19 
A1EQ8 C20 O21 SING N N 20 
A1EQ8 C12 H1  SING N N 21 
A1EQ8 C12 H2  SING N N 22 
A1EQ8 C13 H3  SING N N 23 
A1EQ8 C13 H4  SING N N 24 
A1EQ8 C14 H5  SING N N 25 
A1EQ8 C14 H6  SING N N 26 
A1EQ8 C15 H7  SING N N 27 
A1EQ8 C15 H8  SING N N 28 
A1EQ8 C16 H9  SING N N 29 
A1EQ8 C16 H10 SING N N 30 
A1EQ8 C17 H11 SING N N 31 
A1EQ8 C17 H12 SING N N 32 
A1EQ8 C18 H13 SING N N 33 
A1EQ8 C18 H14 SING N N 34 
A1EQ8 C19 H15 SING N N 35 
A1EQ8 C19 H16 SING N N 36 
A1EQ8 C20 H17 SING N N 37 
A1EQ8 C20 H18 SING N N 38 
A1EQ8 O21 H19 SING N N 39 
A1EQ8 C01 H20 SING N N 40 
A1EQ8 C01 H21 SING N N 41 
A1EQ8 C01 H22 SING N N 42 
A1EQ8 C02 H23 SING N N 43 
A1EQ8 C02 H24 SING N N 44 
A1EQ8 C03 H25 SING N N 45 
A1EQ8 C03 H26 SING N N 46 
A1EQ8 C04 H27 SING N N 47 
A1EQ8 C04 H28 SING N N 48 
A1EQ8 C05 H29 SING N N 49 
A1EQ8 C05 H30 SING N N 50 
A1EQ8 C06 H31 SING N N 51 
A1EQ8 C06 H32 SING N N 52 
A1EQ8 C07 H33 SING N N 53 
A1EQ8 C07 H34 SING N N 54 
A1EQ8 C08 H35 SING N N 55 
A1EQ8 C08 H36 SING N N 56 
A1EQ8 C09 H37 SING N N 57 
A1EQ8 C09 H38 SING N N 58 
A1EQ8 C10 H39 SING N N 59 
A1EQ8 C10 H40 SING N N 60 
A1EQ8 C11 H41 SING N N 61 
A1EQ8 C11 H42 SING N N 62 
# 
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 
A1EQ8 InChI            InChI                1.06  InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3 
A1EQ8 InChIKey         InChI                1.06  BTFJIXJJCSYFAL-UHFFFAOYSA-N                                                             
A1EQ8 SMILES_CANONICAL CACTVS               3.385 CCCCCCCCCCCCCCCCCCCCO                                                                   
A1EQ8 SMILES           CACTVS               3.385 CCCCCCCCCCCCCCCCCCCCO                                                                   
A1EQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCCCCCCCCCCCCCCCCCCCO                                                                   
A1EQ8 SMILES           "OpenEye OEToolkits" 2.0.7 CCCCCCCCCCCCCCCCCCCCO                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EQ8 
_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        icosan-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 
A1EQ8 "Create component" 2025-06-04 PDBC 
A1EQ8 "Initial release"  2025-09-24 RCSB 
# 
