data_HTH
#

_chem_comp.id                                   HTH
_chem_comp.name                                 "(2S,3R)-heptane-1,2,3-triol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H16 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "heptane-1,2,3-triol"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-02-18
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       148.200
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HTH
_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       3HVN
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
HTH  C1   C1   C  0  1  N  N  N  77.380   6.122  61.645  -2.776  -0.465  -0.361  C1   HTH   1  
HTH  O1   O1   O  0  1  N  N  N  76.584   5.724  60.524  -3.984   0.054   0.199  O1   HTH   2  
HTH  C2   C2   C  0  1  N  N  S  76.701   7.288  62.351  -1.577   0.267   0.247  C2   HTH   3  
HTH  O2   O2   O  0  1  N  N  N  75.463   6.843  62.918  -1.613   1.642  -0.140  O2   HTH   4  
HTH  C3   C3   C  0  1  N  N  R  76.434   8.426  61.374  -0.282  -0.371  -0.258  C3   HTH   5  
HTH  O3   O3   O  0  1  N  N  N  77.634   8.731  60.653  -0.246  -1.747   0.129  O3   HTH   6  
HTH  C4   C4   C  0  1  N  N  N  75.942   9.674  62.099   0.917   0.360   0.350  C4   HTH   7  
HTH  C5   C5   C  0  1  N  N  N  75.862  10.859  61.143   2.211  -0.195  -0.250  C5   HTH   8  
HTH  C6   C6   C  0  1  N  N  N  75.160  12.043  61.796   3.409   0.536   0.357  C6   HTH   9  
HTH  C7   C7   C  0  1  N  N  N  75.096  13.222  60.850   4.703  -0.019  -0.242  C7   HTH  10  
HTH  H1   H1   H  0  1  N  N  N  77.482   5.278  62.343  -2.702  -1.530  -0.140  H1   HTH  11  
HTH  H1A  H1A  H  0  1  N  N  N  78.377   6.431  61.298  -2.783  -0.317  -1.440  H1A  HTH  12  
HTH  HO1  HO1  H  0  1  N  N  N  77.003   4.996  60.080  -4.787  -0.364  -0.141  HO1  HTH  13  
HTH  H2   H2   H  0  1  N  N  N  77.366   7.657  63.146  -1.619   0.194   1.334  H2   HTH  14  
HTH  HO2  HO2  H  0  1  N  N  N  75.037   7.569  63.359  -1.579   1.783  -1.096  HO2  HTH  15  
HTH  H3   H3   H  0  1  N  N  N  75.648   8.102  60.675  -0.240  -0.298  -1.344  H3   HTH  16  
HTH  HO3  HO3  H  0  1  N  N  N  77.466   9.441  60.044  -0.280  -1.888   1.085  HO3  HTH  17  
HTH  H4   H4   H  0  1  N  N  N  74.941   9.478  62.512   0.843   1.425   0.129  H4   HTH  18  
HTH  H4A  H4A  H  0  1  N  N  N  76.642   9.916  62.912   0.924   0.212   1.429  H4A  HTH  19  
HTH  H5   H5   H  0  1  N  N  N  76.882  11.160  60.861   2.285  -1.260  -0.030  H5   HTH  20  
HTH  H5A  H5A  H  0  1  N  N  N  75.297  10.558  60.248   2.204  -0.047  -1.330  H5A  HTH  21  
HTH  H6   H6   H  0  1  N  N  N  74.136  11.746  62.068   3.335   1.601   0.137  H6   HTH  22  
HTH  H6A  H6A  H  0  1  N  N  N  75.718  12.337  62.697   3.417   0.388   1.437  H6A  HTH  23  
HTH  H7   H7   H  0  1  N  N  N  74.586  14.062  61.344   4.778  -1.084  -0.022  H7   HTH  24  
HTH  H7A  H7A  H  0  1  N  N  N  76.116  13.525  60.573   4.696   0.129  -1.322  H7A  HTH  25  
HTH  H7B  H7B  H  0  1  N  N  N  74.539  12.936  59.945   5.557   0.502   0.191  H7B  HTH  26  
#   #
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
HTH  C1  O1   SING  N  N   1  
HTH  C1  C2   SING  N  N   2  
HTH  C2  O2   SING  N  N   3  
HTH  C2  C3   SING  N  N   4  
HTH  C3  O3   SING  N  N   5  
HTH  C3  C4   SING  N  N   6  
HTH  C4  C5   SING  N  N   7  
HTH  C5  C6   SING  N  N   8  
HTH  C6  C7   SING  N  N   9  
HTH  C1  H1   SING  N  N  10  
HTH  C1  H1A  SING  N  N  11  
HTH  O1  HO1  SING  N  N  12  
HTH  C2  H2   SING  N  N  13  
HTH  O2  HO2  SING  N  N  14  
HTH  C3  H3   SING  N  N  15  
HTH  O3  HO3  SING  N  N  16  
HTH  C4  H4   SING  N  N  17  
HTH  C4  H4A  SING  N  N  18  
HTH  C5  H5   SING  N  N  19  
HTH  C5  H5A  SING  N  N  20  
HTH  C6  H6   SING  N  N  21  
HTH  C6  H6A  SING  N  N  22  
HTH  C7  H7   SING  N  N  23  
HTH  C7  H7A  SING  N  N  24  
HTH  C7  H7B  SING  N  N  25  
#   #
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
HTH  SMILES_CANONICAL  CACTVS                3.352  "CCCC[C@@H](O)[C@@H](O)CO"  
HTH  SMILES            CACTVS                3.352  "CCCC[CH](O)[CH](O)CO"  
HTH  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CCCC[C@H]([C@H](CO)O)O"  
HTH  SMILES            "OpenEye OEToolkits"  1.7.0  "CCCCC(C(CO)O)O"  
HTH  InChI             InChI                 1.03   "InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7+/m1/s1"  
HTH  InChIKey          InChI                 1.03   HXYCHJFUBNTKQR-RQJHMYQMSA-N  
#
_pdbx_chem_comp_identifier.comp_id          HTH
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.6.1
_pdbx_chem_comp_identifier.identifier       "(2S,3R)-heptane-1,2,3-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
HTH  "Create component"   2010-02-18  PDBJ  
HTH  "Modify descriptor"  2011-06-04  RCSB  
HTH  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HTH
_pdbx_chem_comp_synonyms.name        "heptane-1,2,3-triol"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
