data_BA6
#

_chem_comp.id                                   BA6
_chem_comp.name                                 "(2S)-heptane-1,2,7-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                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-31
_chem_comp.pdbx_modified_date                   2019-10-25
_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                    BA6
_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       6JAH
_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
BA6  O2   O1   O  0  1  N  N  N  -14.341  -54.990   -9.271   5.182  -0.298   0.226  O2   BA6   1  
BA6  C6   C1   C  0  1  N  N  N  -15.585  -54.768   -8.475   4.039   0.425  -0.236  C6   BA6   2  
BA6  C4   C2   C  0  1  N  N  N  -15.347  -54.771   -6.945   2.765  -0.269   0.250  C4   BA6   3  
BA6  C2   C3   C  0  1  N  N  N  -16.259  -55.436   -5.904   1.542   0.504  -0.245  C2   BA6   4  
BA6  C    C4   C  0  1  N  N  N  -15.479  -55.473   -4.582   0.268  -0.190   0.242  C    BA6   5  
BA6  C1   C5   C  0  1  N  N  N  -16.199  -55.309   -3.235  -0.955   0.584  -0.254  C1   BA6   6  
BA6  C3   C6   C  0  1  N  N  S  -15.238  -55.987   -2.213  -2.229  -0.110   0.233  C3   BA6   7  
BA6  O    O2   O  0  1  N  N  N  -15.789  -57.174   -1.633  -2.328  -1.401  -0.371  O    BA6   8  
BA6  C5   C7   C  0  1  N  N  N  -14.645  -55.052   -1.192  -3.448   0.729  -0.155  C5   BA6   9  
BA6  O1   O3   O  0  1  N  N  N  -13.839  -55.747   -0.261  -4.627   0.142   0.399  O1   BA6  10  
BA6  H1   H1   H  0  1  N  N  N  -14.551  -54.977  -10.197   6.027   0.087  -0.046  H1   BA6  11  
BA6  H2   H2   H  0  1  N  N  N  -16.011  -53.795   -8.759   4.070   1.442   0.154  H2   BA6  12  
BA6  H3   H3   H  0  1  N  N  N  -16.301  -55.567   -8.718   4.044   0.453  -1.326  H3   BA6  13  
BA6  H4   H4   H  0  1  N  N  N  -14.359  -55.234   -6.805   2.734  -1.286  -0.140  H4   BA6  14  
BA6  H5   H5   H  0  1  N  N  N  -15.299  -53.711   -6.656   2.761  -0.298   1.340  H5   BA6  15  
BA6  H6   H6   H  0  1  N  N  N  -17.182  -54.851   -5.782   1.573   1.522   0.145  H6   BA6  16  
BA6  H7   H7   H  0  1  N  N  N  -16.512  -56.458   -6.222   1.546   0.533  -1.335  H7   BA6  17  
BA6  H8   H8   H  0  1  N  N  N  -14.968  -56.446   -4.547   0.237  -1.207  -0.148  H8   BA6  18  
BA6  H9   H9   H  0  1  N  N  N  -14.731  -54.668   -4.637   0.264  -0.218   1.331  H9   BA6  19  
BA6  H10  H10  H  0  1  N  N  N  -16.340  -54.245   -2.993  -0.924   1.601   0.137  H10  BA6  20  
BA6  H11  H11  H  0  1  N  N  N  -17.176  -55.815   -3.249  -0.951   0.612  -1.343  H11  BA6  21  
BA6  H12  H12  H  0  1  N  N  N  -14.384  -56.321   -2.821  -2.192  -0.218   1.317  H12  BA6  22  
BA6  H13  H13  H  0  1  N  N  N  -15.166  -57.546   -1.020  -2.365  -1.382  -1.337  H13  BA6  23  
BA6  H14  H14  H  0  1  N  N  N  -14.028  -54.302   -1.709  -3.329   1.742   0.231  H14  BA6  24  
BA6  H15  H15  H  0  1  N  N  N  -15.460  -54.548   -0.653  -3.535   0.763  -1.241  H15  BA6  25  
BA6  H16  H16  H  0  1  N  N  N  -13.480  -55.133    0.368  -5.440   0.623   0.193  H16  BA6  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
BA6  O2  C6   SING  N  N   1  
BA6  C6  C4   SING  N  N   2  
BA6  C4  C2   SING  N  N   3  
BA6  C2  C    SING  N  N   4  
BA6  C   C1   SING  N  N   5  
BA6  C1  C3   SING  N  N   6  
BA6  C3  O    SING  N  N   7  
BA6  C3  C5   SING  N  N   8  
BA6  C5  O1   SING  N  N   9  
BA6  O2  H1   SING  N  N  10  
BA6  C6  H2   SING  N  N  11  
BA6  C6  H3   SING  N  N  12  
BA6  C4  H4   SING  N  N  13  
BA6  C4  H5   SING  N  N  14  
BA6  C2  H6   SING  N  N  15  
BA6  C2  H7   SING  N  N  16  
BA6  C   H8   SING  N  N  17  
BA6  C   H9   SING  N  N  18  
BA6  C1  H10  SING  N  N  19  
BA6  C1  H11  SING  N  N  20  
BA6  C3  H12  SING  N  N  21  
BA6  O   H13  SING  N  N  22  
BA6  C5  H14  SING  N  N  23  
BA6  C5  H15  SING  N  N  24  
BA6  O1  H16  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
BA6  SMILES            ACDLabs               12.01  "OCCCCCC(O)CO"  
BA6  InChI             InChI                 1.03   "InChI=1S/C7H16O3/c8-5-3-1-2-4-7(10)6-9/h7-10H,1-6H2/t7-/m0/s1"  
BA6  InChIKey          InChI                 1.03   CTRCJSPDRXFNNN-ZETCQYMHSA-N  
BA6  SMILES_CANONICAL  CACTVS                3.385  "OCCCCC[C@H](O)CO"  
BA6  SMILES            CACTVS                3.385  "OCCCCC[CH](O)CO"  
BA6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C(CC[C@@H](CO)O)CCO"  
BA6  SMILES            "OpenEye OEToolkits"  2.0.6  "C(CCC(CO)O)CCO"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
BA6  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S)-heptane-1,2,7-triol"  
BA6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{S})-heptane-1,2,7-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
BA6  "Create component"  2019-01-31  PDBJ  
BA6  "Initial release"   2019-10-30  RCSB  
##
