data_BA9
#

_chem_comp.id                                   BA9
_chem_comp.name                                 "propane-2,2-diol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C3 H8 O2"
_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                       76.094
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BA9
_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
BA9  O1  O1  O  0  1  N  N  N  15.572  -30.271  -15.545   1.167  -0.000  -0.835  O1  BA9   1  
BA9  C   C1  C  0  1  N  N  N  16.553  -31.228  -15.085  -0.000  -0.000  -0.010  C   BA9   2  
BA9  O   O2  O  0  1  N  N  N  16.025  -32.203  -14.103  -1.167  -0.000  -0.835  O   BA9   3  
BA9  C2  C2  C  0  1  N  N  N  17.700  -30.425  -14.482  -0.000  -1.249   0.873  C2  BA9   4  
BA9  C1  C3  C  0  1  N  N  N  17.107  -31.929  -16.319   0.000   1.249   0.873  C1  BA9   5  
BA9  H1  H1  H  0  1  N  N  N  15.203  -29.812  -14.800   1.998  -0.000  -0.341  H1  BA9   6  
BA9  H2  H2  H  0  1  N  N  N  15.687  -31.739  -13.346  -1.998  -0.000  -0.341  H2  BA9   7  
BA9  H3  H3  H  0  1  N  N  N  17.347  -29.898  -13.583   0.890  -1.249   1.503  H3  BA9   8  
BA9  H4  H4  H  0  1  N  N  N  18.520  -31.105  -14.209  -0.890  -1.249   1.503  H4  BA9   9  
BA9  H5  H5  H  0  1  N  N  N  18.061  -29.692  -15.218  -0.000  -2.139   0.244  H5  BA9  10  
BA9  H6  H6  H  0  1  N  N  N  17.861  -32.669  -16.013   0.000   2.139   0.244  H6  BA9  11  
BA9  H7  H7  H  0  1  N  N  N  16.289  -32.437  -16.850  -0.890   1.249   1.503  H7  BA9  12  
BA9  H8  H8  H  0  1  N  N  N  17.571  -31.187  -16.985   0.890   1.249   1.503  H8  BA9  13  
#   #
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
BA9  C1  C   SING  N  N   1  
BA9  O1  C   SING  N  N   2  
BA9  C   C2  SING  N  N   3  
BA9  C   O   SING  N  N   4  
BA9  O1  H1  SING  N  N   5  
BA9  O   H2  SING  N  N   6  
BA9  C2  H3  SING  N  N   7  
BA9  C2  H4  SING  N  N   8  
BA9  C2  H5  SING  N  N   9  
BA9  C1  H6  SING  N  N  10  
BA9  C1  H7  SING  N  N  11  
BA9  C1  H8  SING  N  N  12  
#   #
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
BA9  SMILES            ACDLabs               12.01  "OC(C)(O)C"  
BA9  InChI             InChI                 1.03   "InChI=1S/C3H8O2/c1-3(2,4)5/h4-5H,1-2H3"  
BA9  InChIKey          InChI                 1.03   CIBMHJPPKCXONB-UHFFFAOYSA-N  
BA9  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(O)O"  
BA9  SMILES            CACTVS                3.385  "CC(C)(O)O"  
BA9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(O)O"  
BA9  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(O)O"  
#   #
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
BA9  "SYSTEMATIC NAME"  ACDLabs               12.01  "propane-2,2-diol"  
BA9  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "propane-2,2-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
BA9  "Create component"  2019-01-31  PDBJ  
BA9  "Initial release"   2019-10-30  RCSB  
##
