data_UUT
#

_chem_comp.id                                   UUT
_chem_comp.name                                 "(2S)-2-{[(2S)-2-{[(2S)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H20 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(2~{S})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-23
_chem_comp.pdbx_modified_date                   2021-07-09
_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                       192.253
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UUT
_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       7B1S
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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.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
UUT  O3   O1   O  0  1  N  N  N  -3.794  36.445  58.990   3.192  -1.603  -0.693  O3   UUT   1  
UUT  C7   C1   C  0  1  N  N  S  -3.351  36.430  57.632   3.418  -0.715   0.404  C7   UUT   2  
UUT  C8   C2   C  0  1  N  N  N  -2.299  35.346  57.433   4.915  -0.418   0.520  C8   UUT   3  
UUT  C6   C3   C  0  1  N  N  N  -4.558  36.203  56.740   2.656   0.590   0.168  C6   UUT   4  
UUT  O2   O2   O  0  1  N  N  N  -5.422  37.336  56.816   1.251   0.329   0.176  O2   UUT   5  
UUT  C4   C4   C  0  1  N  N  S  -6.729  37.064  56.301   0.443   1.489  -0.036  C4   UUT   6  
UUT  C5   C5   C  0  1  N  N  N  -7.668  36.702  57.452   0.191   1.668  -1.534  C5   UUT   7  
UUT  C3   C6   C  0  1  N  N  N  -7.249  38.252  55.483  -0.893   1.320   0.690  C3   UUT   8  
UUT  O1   O3   O  0  1  N  N  N  -6.356  38.409  54.389  -1.621   0.240   0.102  O1   UUT   9  
UUT  C1   C7   C  0  1  N  N  S  -6.787  39.089  53.212  -2.891  -0.004   0.710  C1   UUT  10  
UUT  C2   C8   C  0  1  N  N  N  -5.841  40.266  52.981  -3.963   0.829   0.002  C2   UUT  11  
UUT  C    C9   C  0  1  N  N  N  -6.731  38.116  52.028  -3.237  -1.489   0.589  C    UUT  12  
UUT  O    O4   O  0  1  N  N  N  -7.838  38.269  51.127  -3.406  -1.829  -0.788  O    UUT  13  
UUT  H1   H1   H  0  1  N  N  N  -3.051  36.586  59.564   3.481  -1.254  -1.547  H1   UUT  14  
UUT  H2   H2   H  0  1  N  N  N  -2.904  37.402  57.376   3.067  -1.180   1.325  H2   UUT  15  
UUT  H3   H3   H  0  1  N  N  N  -1.441  35.541  58.093   5.265   0.046  -0.402  H3   UUT  16  
UUT  H4   H4   H  0  1  N  N  N  -2.733  34.365  57.677   5.087   0.259   1.356  H4   UUT  17  
UUT  H5   H5   H  0  1  N  N  N  -1.964  35.349  56.385   5.458  -1.349   0.687  H5   UUT  18  
UUT  H6   H6   H  0  1  N  N  N  -5.099  35.306  57.075   2.898   1.300   0.959  H6   UUT  19  
UUT  H7   H7   H  0  1  N  N  N  -4.226  36.064  55.701   2.942   1.009  -0.796  H7   UUT  20  
UUT  H8   H8   H  0  1  N  N  N  -6.674  36.195  55.629   0.959   2.367   0.353  H8   UUT  21  
UUT  H9   H9   H  0  1  N  N  N  -7.255  35.848  58.008  -0.425   2.552  -1.696  H9   UUT  22  
UUT  H10  H10  H  0  1  N  N  N  -7.769  37.564  58.127   1.143   1.788  -2.052  H10  UUT  23  
UUT  H11  H11  H  0  1  N  N  N  -8.656  36.434  57.049  -0.325   0.790  -1.923  H11  UUT  24  
UUT  H12  H12  H  0  1  N  N  N  -7.259  39.163  56.100  -0.710   1.105   1.742  H12  UUT  25  
UUT  H13  H13  H  0  1  N  N  N  -8.266  38.046  55.117  -1.473   2.239   0.602  H13  UUT  26  
UUT  H14  H14  H  0  1  N  N  N  -7.815  39.463  53.329  -2.850   0.276   1.762  H14  UUT  27  
UUT  H15  H15  H  0  1  N  N  N  -5.894  40.953  53.838  -4.004   0.549  -1.050  H15  UUT  28  
UUT  H16  H16  H  0  1  N  N  N  -4.812  39.893  52.873  -4.931   0.643   0.466  H16  UUT  29  
UUT  H17  H17  H  0  1  N  N  N  -6.136  40.799  52.065  -3.716   1.887   0.088  H17  UUT  30  
UUT  H18  H18  H  0  1  N  N  N  -6.735  37.088  52.418  -2.431  -2.086   1.015  H18  UUT  31  
UUT  H19  H19  H  0  1  N  N  N  -5.799  38.293  51.472  -4.162  -1.691   1.129  H19  UUT  32  
UUT  H20  H20  H  0  1  N  N  N  -7.756  37.646  50.415  -3.628  -2.758  -0.940  H20  UUT  33  
#   #
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
UUT  O   C    SING  N  N   1  
UUT  C   C1   SING  N  N   2  
UUT  C2  C1   SING  N  N   3  
UUT  C1  O1   SING  N  N   4  
UUT  O1  C3   SING  N  N   5  
UUT  C3  C4   SING  N  N   6  
UUT  C4  O2   SING  N  N   7  
UUT  C4  C5   SING  N  N   8  
UUT  C6  O2   SING  N  N   9  
UUT  C6  C7   SING  N  N  10  
UUT  C8  C7   SING  N  N  11  
UUT  C7  O3   SING  N  N  12  
UUT  O3  H1   SING  N  N  13  
UUT  C7  H2   SING  N  N  14  
UUT  C8  H3   SING  N  N  15  
UUT  C8  H4   SING  N  N  16  
UUT  C8  H5   SING  N  N  17  
UUT  C6  H6   SING  N  N  18  
UUT  C6  H7   SING  N  N  19  
UUT  C4  H8   SING  N  N  20  
UUT  C5  H9   SING  N  N  21  
UUT  C5  H10  SING  N  N  22  
UUT  C5  H11  SING  N  N  23  
UUT  C3  H12  SING  N  N  24  
UUT  C3  H13  SING  N  N  25  
UUT  C1  H14  SING  N  N  26  
UUT  C2  H15  SING  N  N  27  
UUT  C2  H16  SING  N  N  28  
UUT  C2  H17  SING  N  N  29  
UUT  C   H18  SING  N  N  30  
UUT  C   H19  SING  N  N  31  
UUT  O   H20  SING  N  N  32  
#   #
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
UUT  InChI             InChI                 1.03   "InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8-,9-/m0/s1"  
UUT  InChIKey          InChI                 1.03   LCZVSXRMYJUNFX-CIUDSAMLSA-N  
UUT  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](O)CO[C@@H](C)CO[C@@H](C)CO"  
UUT  SMILES            CACTVS                3.385  "C[CH](O)CO[CH](C)CO[CH](C)CO"  
UUT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](CO)OC[C@H](C)OC[C@H](C)O"  
UUT  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(CO)OCC(C)OCC(C)O"  
#
_pdbx_chem_comp_identifier.comp_id          UUT
_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~{S})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     UUT
_pdbx_chem_comp_synonyms.name        "(2~{S})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UUT  "Create component"  2021-03-23  PDBE  
UUT  "Initial release"   2021-07-14  RCSB  
##
