data_A1H87
# 
_chem_comp.id                                    A1H87 
_chem_comp.name                                  "2-[[(2S)-2-oxidanylpropoxy]methyl]-2-[[(2S)-2-[(2S)-2-oxidanylpropoxy]propoxy]methyl]propane-1,3-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H30 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-22 
_chem_comp.pdbx_modified_date                    2024-10-18 
_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                        310.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H87 
_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        9F23 
_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 
A1H87 O6  O1  O 0 1 N N N N N N -117.909 -0.937 -1.794 5.463  -1.998 0.753  O6  A1H87 1  
A1H87 C12 C1  C 0 1 N N S N N N -117.147 0.247  -2.053 5.796  -0.637 0.475  C12 A1H87 2  
A1H87 C13 C2  C 0 1 N N N N N N -117.700 1.446  -1.320 7.214  -0.565 -0.095 C13 A1H87 3  
A1H87 C11 C3  C 0 1 N N N N N N -115.829 -0.165 -1.403 4.807  -0.067 -0.543 C11 A1H87 4  
A1H87 O5  O2  O 0 1 N N N N N N -116.043 -0.529 -0.044 3.500  -0.026 0.033  O5  A1H87 5  
A1H87 C10 C4  C 0 1 N N N N N N -114.971 -0.173 0.823  2.496  0.493  -0.840 C10 A1H87 6  
A1H87 C7  C5  C 0 1 N N N N N N -115.318 -0.588 2.250  1.144  0.491  -0.122 C7  A1H87 7  
A1H87 C9  C6  C 0 1 N N N N N N -115.630 -2.082 2.181  0.782  -0.941 0.277  C9  A1H87 8  
A1H87 O4  O3  O 0 1 N N N N N N -115.267 -2.787 3.349  0.701  -1.757 -0.894 O4  A1H87 9  
A1H87 C8  C7  C 0 1 N N N N N N -116.571 0.181  2.681  1.231  1.363  1.131  C8  A1H87 10 
A1H87 O3  O4  O 0 1 N N N N N N -116.673 1.462  2.044  1.569  2.701  0.758  O3  A1H87 11 
A1H87 C6  C8  C 0 1 N N N N N N -114.209 -0.281 3.254  0.069  1.047  -1.058 C6  A1H87 12 
A1H87 O2  O5  O 0 1 N N N N N N -112.989 -0.868 2.816  -1.193 1.044  -0.387 O2  A1H87 13 
A1H87 C5  C9  C 0 1 N N N N N N -111.828 -0.193 3.308  -2.272 1.547  -1.178 C5  A1H87 14 
A1H87 C3  C10 C 0 1 N N S N N N -111.691 -0.320 4.788  -3.567 1.497  -0.364 C3  A1H87 15 
A1H87 C4  C11 C 0 1 N N N N N N -110.563 0.530  5.263  -3.371 2.252  0.953  C4  A1H87 16 
A1H87 O1  O6  O 0 1 N N N N N N -111.510 -1.696 5.175  -3.903 0.136  -0.086 O1  A1H87 17 
A1H87 C2  C12 C 0 1 N N N N N N -111.892 -1.943 6.540  -5.307 -0.102 0.034  C2  A1H87 18 
A1H87 C   C13 C 0 1 N N S N N N -111.606 -3.391 7.080  -5.549 -1.584 0.329  C   A1H87 19 
A1H87 C1  C14 C 0 1 N N N N N N -110.281 -3.578 7.780  -4.752 -1.994 1.569  C1  A1H87 20 
A1H87 O   O7  O 0 1 N N N N N N -111.582 -4.289 5.989  -5.127 -2.367 -0.789 O   A1H87 21 
A1H87 H1  H1  H 0 1 N N N N N N -118.784 -0.835 -2.149 5.488  -2.575 -0.023 H1  A1H87 22 
A1H87 H2  H2  H 0 1 N N N N N N -117.020 0.449  -3.127 5.745  -0.055 1.396  H2  A1H87 23 
A1H87 H3  H3  H 0 1 N N N N N N -117.086 2.330  -1.547 7.265  -1.146 -1.016 H3  A1H87 24 
A1H87 H4  H4  H 0 1 N N N N N N -118.736 1.627  -1.642 7.469  0.474  -0.307 H4  A1H87 25 
A1H87 H5  H5  H 0 1 N N N N N N -117.681 1.255  -0.237 7.919  -0.971 0.631  H5  A1H87 26 
A1H87 H6  H6  H 0 1 N N N N N N -115.408 -1.024 -1.947 5.113  0.942  -0.822 H6  A1H87 27 
A1H87 H7  H7  H 0 1 N N N N N N -115.124 0.678  -1.446 4.793  -0.700 -1.430 H7  A1H87 28 
A1H87 H8  H8  H 0 1 N N N N N N -114.053 -0.688 0.503  2.754  1.514  -1.125 H8  A1H87 29 
A1H87 H9  H9  H 0 1 N N N N N N -114.813 0.915  0.785  2.434  -0.128 -1.733 H9  A1H87 30 
A1H87 H10 H10 H 0 1 N N N N N N -116.711 -2.205 2.022  1.549  -1.337 0.943  H10 A1H87 31 
A1H87 H11 H11 H 0 1 N N N N N N -115.083 -2.513 1.330  -0.180 -0.943 0.789  H11 A1H87 32 
A1H87 H12 H12 H 0 1 N N N N N N -115.485 -3.706 3.245  0.475  -2.680 -0.715 H12 A1H87 33 
A1H87 H13 H13 H 0 1 N N N N N N -116.537 0.330  3.770  0.268  1.361  1.643  H13 A1H87 34 
A1H87 H14 H14 H 0 1 N N N N N N -117.458 -0.415 2.420  1.997  0.967  1.798  H14 A1H87 35 
A1H87 H15 H15 H 0 1 N N N N N N -117.462 1.901  2.340  1.641  3.311  1.505  H15 A1H87 36 
A1H87 H16 H16 H 0 1 N N N N N N -114.082 0.809  3.336  0.327  2.067  -1.342 H16 A1H87 37 
A1H87 H17 H17 H 0 1 N N N N N N -114.481 -0.694 4.237  0.007  0.425  -1.951 H17 A1H87 38 
A1H87 H18 H18 H 0 1 N N N N N N -110.937 -0.626 2.831  -2.063 2.577  -1.465 H18 A1H87 39 
A1H87 H19 H19 H 0 1 N N N N N N -111.901 0.873  3.049  -2.382 0.935  -2.073 H19 A1H87 40 
A1H87 H20 H20 H 0 1 N N N N N N -112.617 0.056  5.248  -4.372 1.962  -0.933 H20 A1H87 41 
A1H87 H21 H21 H 0 1 N N N N N N -110.465 0.434  6.354  -3.114 3.290  0.741  H21 A1H87 42 
A1H87 H22 H22 H 0 1 N N N N N N -109.630 0.203  4.781  -4.293 2.217  1.533  H22 A1H87 43 
A1H87 H23 H23 H 0 1 N N N N N N -110.761 1.581  5.004  -2.566 1.788  1.522  H23 A1H87 44 
A1H87 H24 H24 H 0 1 N N N N N N -111.346 -1.232 7.177  -5.710 0.501  0.848  H24 A1H87 45 
A1H87 H25 H25 H 0 1 N N N N N N -112.973 -1.758 6.627  -5.803 0.168  -0.898 H25 A1H87 46 
A1H87 H26 H26 H 0 1 N N N N N N -112.415 -3.661 7.775  -6.611 -1.750 0.509  H26 A1H87 47 
A1H87 H27 H27 H 0 1 N N N N N N -110.226 -2.905 8.648  -3.690 -1.828 1.389  H27 A1H87 48 
A1H87 H28 H28 H 0 1 N N N N N N -110.189 -4.621 8.118  -5.074 -1.396 2.422  H28 A1H87 49 
A1H87 H29 H29 H 0 1 N N N N N N -109.462 -3.345 7.083  -4.924 -3.049 1.779  H29 A1H87 50 
A1H87 H30 H30 H 0 1 N N N N N N -111.410 -5.168 6.305  -5.252 -3.319 -0.672 H30 A1H87 51 
# 
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 
A1H87 C12 O6  SING N N 1  
A1H87 C12 C11 SING N N 2  
A1H87 C12 C13 SING N N 3  
A1H87 C11 O5  SING N N 4  
A1H87 O5  C10 SING N N 5  
A1H87 C10 C7  SING N N 6  
A1H87 O3  C8  SING N N 7  
A1H87 C9  C7  SING N N 8  
A1H87 C9  O4  SING N N 9  
A1H87 C7  C8  SING N N 10 
A1H87 C7  C6  SING N N 11 
A1H87 O2  C6  SING N N 12 
A1H87 O2  C5  SING N N 13 
A1H87 C5  C3  SING N N 14 
A1H87 C3  O1  SING N N 15 
A1H87 C3  C4  SING N N 16 
A1H87 O1  C2  SING N N 17 
A1H87 O   C   SING N N 18 
A1H87 C2  C   SING N N 19 
A1H87 C   C1  SING N N 20 
A1H87 O6  H1  SING N N 21 
A1H87 C12 H2  SING N N 22 
A1H87 C13 H3  SING N N 23 
A1H87 C13 H4  SING N N 24 
A1H87 C13 H5  SING N N 25 
A1H87 C11 H6  SING N N 26 
A1H87 C11 H7  SING N N 27 
A1H87 C10 H8  SING N N 28 
A1H87 C10 H9  SING N N 29 
A1H87 C9  H10 SING N N 30 
A1H87 C9  H11 SING N N 31 
A1H87 O4  H12 SING N N 32 
A1H87 C8  H13 SING N N 33 
A1H87 C8  H14 SING N N 34 
A1H87 O3  H15 SING N N 35 
A1H87 C6  H16 SING N N 36 
A1H87 C6  H17 SING N N 37 
A1H87 C5  H18 SING N N 38 
A1H87 C5  H19 SING N N 39 
A1H87 C3  H20 SING N N 40 
A1H87 C4  H21 SING N N 41 
A1H87 C4  H22 SING N N 42 
A1H87 C4  H23 SING N N 43 
A1H87 C2  H24 SING N N 44 
A1H87 C2  H25 SING N N 45 
A1H87 C   H26 SING N N 46 
A1H87 C1  H27 SING N N 47 
A1H87 C1  H28 SING N N 48 
A1H87 C1  H29 SING N N 49 
A1H87 O   H30 SING N N 50 
# 
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 
A1H87 InChI            InChI                1.06  "InChI=1S/C14H30O7/c1-11(17)4-19-9-14(7-15,8-16)10-20-6-13(3)21-5-12(2)18/h11-13,15-18H,4-10H2,1-3H3/t11-,12-,13-/m0/s1" 
A1H87 InChIKey         InChI                1.06  GYGFRXYZKNFZRH-AVGNSLFASA-N                                                                                              
A1H87 SMILES_CANONICAL CACTVS               3.385 "C[C@H](O)COCC(CO)(CO)COC[C@H](C)OC[C@H](C)O"                                                                            
A1H87 SMILES           CACTVS               3.385 "C[CH](O)COCC(CO)(CO)COC[CH](C)OC[CH](C)O"                                                                               
A1H87 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](COCC(CO)(CO)COC[C@H](C)OC[C@H](C)O)O"                                                                           
A1H87 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(COCC(CO)(CO)COCC(C)OCC(C)O)O"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1H87 
_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-[[(2~{S})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]methyl]propane-1,3-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H87 "Create component" 2024-04-22 PDBE 
A1H87 "Initial release"  2024-10-23 RCSB 
# 
