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 ##