data_PDO # _chem_comp.id PDO _chem_comp.name 1,3-PROPANDIOL _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 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces HPG _chem_comp.formula_weight 76.094 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PDO _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 1NAI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 PDO C1 C1 C 0 1 N N N 30.221 7.281 40.592 -1.249 -0.502 0.000 C1 PDO 1 PDO O1 O1 O 0 1 N N N 31.364 7.997 41.091 -2.416 0.323 -0.000 O1 PDO 2 PDO C2 C2 C 0 1 N N N 29.148 8.302 40.250 0.000 0.382 -0.000 C2 PDO 3 PDO C3 C3 C 0 1 N N N 29.863 9.604 39.966 1.249 -0.502 0.000 C3 PDO 4 PDO O3 O3 O 0 1 N N N 30.363 9.589 38.633 2.416 0.323 -0.000 O3 PDO 5 PDO H11 H11 H 0 1 N N N 30.497 6.709 39.694 -1.249 -1.131 0.890 H11 PDO 6 PDO H12 H12 H 0 1 N N N 29.849 6.584 41.358 -1.249 -1.131 -0.890 H12 PDO 7 PDO HO1 HO1 H 0 1 N N N 32.052 7.381 41.313 -3.247 -0.171 0.000 HO1 PDO 8 PDO H21 H21 H 0 1 N N N 28.577 7.978 39.368 -0.000 1.011 -0.890 H21 PDO 9 PDO H22 H22 H 0 1 N N N 28.451 8.423 41.092 0.000 1.011 0.890 H22 PDO 10 PDO H31 H31 H 0 1 N N N 29.160 10.442 40.085 1.249 -1.131 0.890 H31 PDO 11 PDO H32 H32 H 0 1 N N N 30.699 9.724 40.670 1.249 -1.131 -0.890 H32 PDO 12 PDO HO3 HO3 H 0 1 N N N 30.812 10.407 38.454 3.247 -0.171 0.000 HO3 PDO 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 PDO C1 O1 SING N N 1 PDO C1 C2 SING N N 2 PDO C1 H11 SING N N 3 PDO C1 H12 SING N N 4 PDO O1 HO1 SING N N 5 PDO C2 C3 SING N N 6 PDO C2 H21 SING N N 7 PDO C2 H22 SING N N 8 PDO C3 O3 SING N N 9 PDO C3 H31 SING N N 10 PDO C3 H32 SING N N 11 PDO O3 HO3 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 PDO SMILES ACDLabs 11.02 OCCCO PDO SMILES_CANONICAL CACTVS 3.352 OCCCO PDO SMILES CACTVS 3.352 OCCCO PDO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CO)CO" PDO SMILES "OpenEye OEToolkits" 1.7.0 "C(CO)CO" PDO InChI InChI 1.03 InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 PDO InChIKey InChI 1.03 YPFDHNVEDLHUCE-UHFFFAOYSA-N # 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 PDO "SYSTEMATIC NAME" ACDLabs 11.02 propane-1,3-diol PDO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 propane-1,3-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 PDO "Create component" 1999-07-08 EBI PDO "Modify descriptor" 2011-06-04 RCSB #