data_A1H1M
# 
_chem_comp.id                                    A1H1M 
_chem_comp.name                                  "4-trans-(4-trans-Propylcyclohexyl)-cyclohexyl alpha-maltoside" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H48 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxy-oxan-3-yl]oxy-oxane-3,4,5-triol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-02 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        548.663 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H1M 
_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        8RJG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H1M C20 C1  C 0 1 N N R N N N 231.110 198.473 144.245 -4.877 1.388  -0.661 C20 A1H1M 1  
A1H1M C01 C2  C 0 1 N N N N N N 217.485 194.980 150.924 11.908 2.150  -0.573 C01 A1H1M 2  
A1H1M C02 C3  C 0 1 N N N N N N 218.889 194.620 151.377 10.753 1.377  0.068  C02 A1H1M 3  
A1H1M C03 C4  C 0 1 N N N N N N 219.658 193.805 150.342 9.838  0.826  -1.028 C03 A1H1M 4  
A1H1M C04 C5  C 0 1 N N N N N N 220.939 193.177 150.883 8.683  0.053  -0.388 C04 A1H1M 5  
A1H1M C05 C6  C 0 1 N N N N N N 221.920 194.173 151.440 7.839  -0.601 -1.483 C05 A1H1M 6  
A1H1M C06 C7  C 0 1 N N N N N N 223.259 194.187 150.730 6.684  -1.374 -0.843 C06 A1H1M 7  
A1H1M C08 C8  C 0 1 N N N N N N 224.510 193.703 148.429 4.658  -1.185 0.606  C08 A1H1M 8  
A1H1M C09 C9  C 0 1 N N N N N N 224.404 194.376 147.077 3.786  -0.222 1.416  C09 A1H1M 9  
A1H1M C11 C10 C 0 1 N N N N N N 226.863 194.478 146.703 1.787  -1.650 0.961  C11 A1H1M 10 
A1H1M C16 C11 C 0 1 N N N N N N 230.491 194.868 144.069 -3.248 -1.965 0.729  C16 A1H1M 11 
A1H1M C18 C12 C 0 1 N N S N N N 229.214 197.065 144.120 -2.794 0.357  -0.077 C18 A1H1M 12 
A1H1M C07 C13 C 0 1 N N N N N N 223.285 194.150 149.207 5.812  -0.412 -0.034 C07 A1H1M 13 
A1H1M C10 C14 C 0 1 N N N N N N 225.533 194.033 146.152 2.632  -0.996 2.056  C10 A1H1M 14 
A1H1M O12 O1  O 0 1 N N N N N N 227.348 195.512 145.925 1.263  -0.640 0.096  O12 A1H1M 15 
A1H1M C13 C15 C 0 1 N N R N N N 227.023 195.426 144.578 -0.009 -0.130 0.502  C13 A1H1M 16 
A1H1M O14 O2  O 0 1 N N N N N N 228.114 194.851 143.974 -0.987 -1.169 0.420  O14 A1H1M 17 
A1H1M C15 C16 C 0 1 N N R N N N 229.215 195.611 143.605 -2.297 -0.771 0.831  C15 A1H1M 18 
A1H1M O17 O3  O 0 1 N N N N N N 231.528 195.323 143.251 -2.829 -2.987 1.635  O17 A1H1M 19 
A1H1M O19 O4  O 0 1 N N N N N N 230.196 197.789 143.446 -4.080 0.795  0.366  O19 A1H1M 20 
A1H1M O21 O5  O 0 1 N N N N N N 232.278 198.343 143.513 -5.341 0.371  -1.551 O21 A1H1M 21 
A1H1M C22 C17 C 0 1 N N R N N N 233.400 198.907 144.077 -6.121 -0.646 -0.919 C22 A1H1M 22 
A1H1M C23 C18 C 0 1 N N N N N N 234.265 197.812 144.745 -6.536 -1.689 -1.959 C23 A1H1M 23 
A1H1M O24 O6  O 0 1 N N N N N N 234.178 196.696 143.896 -5.374 -2.356 -2.455 O24 A1H1M 24 
A1H1M C25 C19 C 0 1 N N S N N N 233.078 200.038 145.066 -7.371 -0.018 -0.298 C25 A1H1M 25 
A1H1M O26 O7  O 0 1 N N N N N N 234.138 200.941 145.078 -8.122 -1.025 0.384  O26 A1H1M 26 
A1H1M C27 C20 C 0 1 N N S N N N 231.872 200.868 144.585 -6.947 1.066  0.697  C27 A1H1M 27 
A1H1M O28 O8  O 0 1 N N N N N N 231.471 201.742 145.594 -8.108 1.709  1.228  O28 A1H1M 28 
A1H1M C29 C21 C 0 1 N N R N N N 230.653 199.948 144.322 -6.077 2.098  -0.029 C29 A1H1M 29 
A1H1M O30 O9  O 0 1 N N N N N N 230.106 200.264 143.089 -5.616 3.076  0.906  O30 A1H1M 30 
A1H1M C31 C22 C 0 1 N N R N N N 227.865 197.738 143.785 -1.804 1.525  -0.015 C31 A1H1M 31 
A1H1M O32 O10 O 0 1 N N N N N N 227.699 198.750 144.724 -2.222 2.553  -0.916 O32 A1H1M 32 
A1H1M C33 C23 C 0 1 N N R N N N 226.645 196.817 143.977 -0.414 1.023  -0.419 C33 A1H1M 33 
A1H1M O34 O11 O 0 1 N N N N N N 226.108 196.597 142.711 0.531  2.088  -0.295 O34 A1H1M 34 
A1H1M C35 C24 C 0 1 N N N N N N 226.661 194.917 148.132 2.658  -2.612 0.152  C35 A1H1M 35 
A1H1M C36 C25 C 0 1 N N N N N N 225.876 193.943 148.993 3.813  -1.839 -0.489 C36 A1H1M 36 
A1H1M C37 C26 C 0 1 N N N N N N 222.127 193.307 148.718 6.657  0.243  1.061  C37 A1H1M 37 
A1H1M C38 C27 C 0 1 N N N N N N 221.636 192.395 149.804 7.812  1.016  0.421  C38 A1H1M 38 
A1H1M H1  H1  H 0 1 N N N N N N 231.191 198.046 145.255 -4.278 2.111  -1.214 H1  A1H1M 39 
A1H1M H2  H2  H 0 1 N N N N N N 216.984 195.565 151.710 12.560 2.541  0.208  H2  A1H1M 40 
A1H1M H3  H3  H 0 1 N N N N N N 217.539 195.577 150.002 12.477 1.482  -1.220 H3  A1H1M 41 
A1H1M H4  H4  H 0 1 N N N N N N 216.914 194.059 150.732 11.509 2.976  -1.162 H4  A1H1M 42 
A1H1M H5  H5  H 0 1 N N N N N N 218.818 194.032 152.304 11.151 0.550  0.657  H5  A1H1M 43 
A1H1M H6  H6  H 0 1 N N N N N N 219.443 195.550 151.574 10.184 2.043  0.715  H6  A1H1M 44 
A1H1M H7  H7  H 0 1 N N N N N N 219.923 194.468 149.505 9.440  1.652  -1.618 H7  A1H1M 45 
A1H1M H8  H8  H 0 1 N N N N N N 219.003 192.999 149.978 10.407 0.159  -1.676 H8  A1H1M 46 
A1H1M H9  H9  H 0 1 N N N N N N 220.662 192.481 151.688 9.083  -0.717 0.271  H9  A1H1M 47 
A1H1M H10 H10 H 0 1 N N N N N N 222.093 193.932 152.499 7.439  0.169  -2.143 H10 A1H1M 48 
A1H1M H11 H11 H 0 1 N N N N N N 221.476 195.176 151.360 8.459  -1.287 -2.060 H11 A1H1M 49 
A1H1M H12 H12 H 0 1 N N N N N N 223.821 193.310 151.084 6.082  -1.840 -1.623 H12 A1H1M 50 
A1H1M H13 H13 H 0 1 N N N N N N 223.779 195.106 151.040 7.084  -2.145 -0.184 H13 A1H1M 51 
A1H1M H14 H14 H 0 1 N N N N N N 224.410 192.620 148.261 5.057  -1.955 1.266  H14 A1H1M 52 
A1H1M H15 H15 H 0 1 N N N N N N 224.396 195.465 147.229 4.388  0.244  2.196  H15 A1H1M 53 
A1H1M H16 H16 H 0 1 N N N N N N 223.460 194.065 146.606 3.386  0.548  0.757  H16 A1H1M 54 
A1H1M H17 H17 H 0 1 N N N N N N 227.557 193.624 146.689 0.964  -2.201 1.417  H17 A1H1M 55 
A1H1M H18 H18 H 0 1 N N N N N N 230.363 193.782 143.953 -4.259 -1.647 0.982  H18 A1H1M 56 
A1H1M H19 H19 H 0 1 N N N N N N 230.706 195.101 145.122 -3.234 -2.355 -0.289 H19 A1H1M 57 
A1H1M H20 H20 H 0 1 N N N N N N 229.372 197.073 145.209 -2.866 -0.006 -1.102 H20 A1H1M 58 
A1H1M H21 H21 H 0 1 N N N N N N 223.074 195.178 148.876 5.412  0.359  -0.693 H21 A1H1M 59 
A1H1M H22 H22 H 0 1 N N N N N N 225.364 194.529 145.185 3.031  -1.766 2.716  H22 A1H1M 60 
A1H1M H23 H23 H 0 1 N N N N N N 225.555 192.943 146.006 2.011  -0.310 2.633  H23 A1H1M 61 
A1H1M H24 H24 H 0 1 N N N N N N 226.147 194.772 144.456 0.054  0.229  1.529  H24 A1H1M 62 
A1H1M H25 H25 H 0 1 N N N N N N 229.259 195.662 142.507 -2.263 -0.420 1.862  H25 A1H1M 63 
A1H1M H26 H26 H 0 1 N N N N N N 232.339 194.893 143.498 -3.388 -3.776 1.624  H26 A1H1M 64 
A1H1M H27 H27 H 0 1 N N N N N N 234.013 199.349 143.278 -5.529 -1.126 -0.140 H27 A1H1M 65 
A1H1M H28 H28 H 0 1 N N N N N N 233.872 197.567 145.743 -7.203 -2.417 -1.496 H28 A1H1M 66 
A1H1M H29 H29 H 0 1 N N N N N N 235.309 198.147 144.834 -7.052 -1.196 -2.782 H29 A1H1M 67 
A1H1M H30 H30 H 0 1 N N N N N N 234.693 195.983 144.255 -5.563 -3.033 -3.120 H30 A1H1M 68 
A1H1M H31 H31 H 0 1 N N N N N N 232.874 199.621 146.063 -7.984 0.425  -1.082 H31 A1H1M 69 
A1H1M H32 H32 H 0 1 N N N N N N 233.948 201.645 145.687 -8.929 -0.696 0.803  H32 A1H1M 70 
A1H1M H33 H33 H 0 1 N N N N N N 232.136 201.403 143.661 -6.377 0.614  1.509  H33 A1H1M 71 
A1H1M H34 H34 H 0 1 N N N N N N 232.183 202.336 145.800 -7.913 2.408  1.866  H34 A1H1M 72 
A1H1M H35 H35 H 0 1 N N N N N N 229.923 200.065 145.137 -6.664 2.585  -0.808 H35 A1H1M 73 
A1H1M H36 H36 H 0 1 N N N N N N 229.811 201.167 143.095 -5.055 3.759  0.515  H36 A1H1M 74 
A1H1M H37 H37 H 0 1 N N N N N N 227.885 198.125 142.756 -1.769 1.919  1.000  H37 A1H1M 75 
A1H1M H38 H38 H 0 1 N N N N N N 228.423 199.362 144.662 -1.636 3.322  -0.933 H38 A1H1M 76 
A1H1M H39 H39 H 0 1 N N N N N N 225.919 197.309 144.641 -0.438 0.674  -1.451 H39 A1H1M 77 
A1H1M H40 H40 H 0 1 N N N N N N 225.349 196.030 142.783 1.435  1.841  -0.535 H40 A1H1M 78 
A1H1M H41 H41 H 0 1 N N N N N N 227.651 195.057 148.590 3.058  -3.383 0.811  H41 A1H1M 79 
A1H1M H42 H42 H 0 1 N N N N N N 226.122 195.876 148.122 2.056  -3.079 -0.629 H42 A1H1M 80 
A1H1M H43 H43 H 0 1 N N N N N N 226.418 192.987 149.039 3.413  -1.069 -1.148 H43 A1H1M 81 
A1H1M H44 H44 H 0 1 N N N N N N 225.778 194.358 150.007 4.434  -2.525 -1.065 H44 A1H1M 82 
A1H1M H45 H45 H 0 1 N N N N N N 221.306 193.969 148.404 6.036  0.928  1.638  H45 A1H1M 83 
A1H1M H46 H46 H 0 1 N N N N N N 222.458 192.702 147.861 7.057  -0.528 1.721  H46 A1H1M 84 
A1H1M H47 H47 H 0 1 N N N N N N 220.932 191.668 149.373 8.414  1.482  1.201  H47 A1H1M 85 
A1H1M H48 H48 H 0 1 N N N N N N 222.493 191.861 150.241 7.412  1.786  -0.238 H48 A1H1M 86 
# 
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 
A1H1M O34 C33 SING N N 1  
A1H1M O30 C29 SING N N 2  
A1H1M O17 C16 SING N N 3  
A1H1M O19 C18 SING N N 4  
A1H1M O19 C20 SING N N 5  
A1H1M O21 C22 SING N N 6  
A1H1M O21 C20 SING N N 7  
A1H1M C15 O14 SING N N 8  
A1H1M C15 C16 SING N N 9  
A1H1M C15 C18 SING N N 10 
A1H1M C31 C33 SING N N 11 
A1H1M C31 C18 SING N N 12 
A1H1M C31 O32 SING N N 13 
A1H1M O24 C23 SING N N 14 
A1H1M O14 C13 SING N N 15 
A1H1M C33 C13 SING N N 16 
A1H1M C22 C23 SING N N 17 
A1H1M C22 C25 SING N N 18 
A1H1M C20 C29 SING N N 19 
A1H1M C29 C27 SING N N 20 
A1H1M C13 O12 SING N N 21 
A1H1M C27 C25 SING N N 22 
A1H1M C27 O28 SING N N 23 
A1H1M C25 O26 SING N N 24 
A1H1M O12 C11 SING N N 25 
A1H1M C10 C11 SING N N 26 
A1H1M C10 C09 SING N N 27 
A1H1M C11 C35 SING N N 28 
A1H1M C09 C08 SING N N 29 
A1H1M C35 C36 SING N N 30 
A1H1M C08 C36 SING N N 31 
A1H1M C08 C07 SING N N 32 
A1H1M C37 C07 SING N N 33 
A1H1M C37 C38 SING N N 34 
A1H1M C07 C06 SING N N 35 
A1H1M C38 C04 SING N N 36 
A1H1M C03 C04 SING N N 37 
A1H1M C03 C02 SING N N 38 
A1H1M C06 C05 SING N N 39 
A1H1M C04 C05 SING N N 40 
A1H1M C01 C02 SING N N 41 
A1H1M C20 H1  SING N N 42 
A1H1M C01 H2  SING N N 43 
A1H1M C01 H3  SING N N 44 
A1H1M C01 H4  SING N N 45 
A1H1M C02 H5  SING N N 46 
A1H1M C02 H6  SING N N 47 
A1H1M C03 H7  SING N N 48 
A1H1M C03 H8  SING N N 49 
A1H1M C04 H9  SING N N 50 
A1H1M C05 H10 SING N N 51 
A1H1M C05 H11 SING N N 52 
A1H1M C06 H12 SING N N 53 
A1H1M C06 H13 SING N N 54 
A1H1M C08 H14 SING N N 55 
A1H1M C09 H15 SING N N 56 
A1H1M C09 H16 SING N N 57 
A1H1M C11 H17 SING N N 58 
A1H1M C16 H18 SING N N 59 
A1H1M C16 H19 SING N N 60 
A1H1M C18 H20 SING N N 61 
A1H1M C07 H21 SING N N 62 
A1H1M C10 H22 SING N N 63 
A1H1M C10 H23 SING N N 64 
A1H1M C13 H24 SING N N 65 
A1H1M C15 H25 SING N N 66 
A1H1M O17 H26 SING N N 67 
A1H1M C22 H27 SING N N 68 
A1H1M C23 H28 SING N N 69 
A1H1M C23 H29 SING N N 70 
A1H1M O24 H30 SING N N 71 
A1H1M C25 H31 SING N N 72 
A1H1M O26 H32 SING N N 73 
A1H1M C27 H33 SING N N 74 
A1H1M O28 H34 SING N N 75 
A1H1M C29 H35 SING N N 76 
A1H1M O30 H36 SING N N 77 
A1H1M C31 H37 SING N N 78 
A1H1M O32 H38 SING N N 79 
A1H1M C33 H39 SING N N 80 
A1H1M O34 H40 SING N N 81 
A1H1M C35 H41 SING N N 82 
A1H1M C35 H42 SING N N 83 
A1H1M C36 H43 SING N N 84 
A1H1M C36 H44 SING N N 85 
A1H1M C37 H45 SING N N 86 
A1H1M C37 H46 SING N N 87 
A1H1M C38 H47 SING N N 88 
A1H1M C38 H48 SING N N 89 
# 
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 
A1H1M InChI            InChI                1.06  "InChI=1S/C27H48O11/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)35-26-24(34)22(32)25(19(13-29)37-26)38-27-23(33)21(31)20(30)18(12-28)36-27/h14-34H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-/m1/s1" 
A1H1M InChIKey         InChI                1.06  ZESBUFKOCABQIP-YJUXXZBVSA-N                                                                                                                                                                                                  
A1H1M SMILES_CANONICAL CACTVS               3.385 "CCC[C@@H]1CC[C@H](CC1)[C@H]2CC[C@H](CC2)O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O"                                                                                                 
A1H1M SMILES           CACTVS               3.385 "CCC[CH]1CC[CH](CC1)[CH]2CC[CH](CC2)O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O"                                                                                                                   
A1H1M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC1CCC(CC1)C2CCC(CC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O"                                                                                                            
A1H1M SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC1CCC(CC1)C2CCC(CC2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O"                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1H1M 
_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        "(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxy-oxan-3-yl]oxy-oxane-3,4,5-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H1M "Create component" 2024-01-02 PDBE 
A1H1M "Modify name"      2024-01-13 PDBE 
A1H1M "Modify synonyms"  2024-10-29 PDBE 
A1H1M "Modify name"      2024-10-29 PDBE 
A1H1M "Initial release"  2025-02-12 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H1M 
_pdbx_chem_comp_synonyms.name         "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxy-oxan-3-yl]oxy-oxane-3,4,5-triol" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
