data_03W # _chem_comp.id 03W _chem_comp.name "(2R)-propane-1,1,2,3-tetrol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-11 _chem_comp.pdbx_modified_date 2011-10-21 _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 108.093 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 03W _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 3U3H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 03W C1 C1 C 0 1 N N N 34.442 81.455 57.365 -1.107 -0.166 -0.325 C1 03W 1 03W O1 O1 O 0 1 N N N 34.917 82.776 57.477 -2.125 0.707 0.169 O1 03W 2 03W C2 C2 C 0 1 N N R 32.941 81.457 57.532 0.246 0.249 0.255 C2 03W 3 03W O2 O2 O 0 1 N N N 32.660 82.131 58.699 0.487 1.628 -0.036 O2 03W 4 03W C3 C3 C 0 1 N N N 32.277 80.119 57.568 1.352 -0.604 -0.369 C3 03W 5 03W O3 O3 O 0 1 N N N 32.350 79.482 56.376 2.600 -0.298 0.256 O3 03W 6 03W O5 O5 O 0 1 N N N 35.085 80.601 58.237 -1.401 -1.509 0.064 O5 03W 7 03W HO1 HO1 H 0 1 N N N 35.861 82.783 57.373 -3.012 0.502 -0.159 HO1 03W 8 03W H2 H2 H 0 1 N N N 32.532 81.939 56.631 0.239 0.102 1.335 H2 03W 9 03W HO2 HO2 H 0 1 N N N 31.720 82.151 58.835 0.506 1.832 -0.981 HO2 03W 10 03W H3 H3 H 0 1 N N N 32.776 79.500 58.328 1.122 -1.660 -0.224 H3 03W 11 03W H3A H3A H 0 1 N N N 31.217 80.260 57.826 1.418 -0.390 -1.436 H3A 03W 12 03W HO3 HO3 H 0 1 N N N 31.918 78.638 56.440 3.348 -0.803 -0.091 HO3 03W 13 03W HO5 HO5 H 0 1 N N N 34.739 79.722 58.133 -1.448 -1.640 1.021 HO5 03W 14 03W H1 H1 H 0 1 N N N 34.674 81.065 56.363 -1.071 -0.103 -1.413 H1 03W 15 # 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 03W C1 O1 SING N N 1 03W C1 C2 SING N N 2 03W C1 O5 SING N N 3 03W O1 HO1 SING N N 4 03W C2 C3 SING N N 5 03W C2 O2 SING N N 6 03W C2 H2 SING N N 7 03W O2 HO2 SING N N 8 03W O3 C3 SING N N 9 03W C3 H3 SING N N 10 03W C3 H3A SING N N 11 03W O3 HO3 SING N N 12 03W O5 HO5 SING N N 13 03W C1 H1 SING N N 14 # 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 03W SMILES ACDLabs 12.01 "OCC(O)C(O)O" 03W InChI InChI 1.03 "InChI=1S/C3H8O4/c4-1-2(5)3(6)7/h2-7H,1H2/t2-/m1/s1" 03W InChIKey InChI 1.03 MQVRLONNONYDJP-UWTATZPHSA-N 03W SMILES_CANONICAL CACTVS 3.370 "OC[C@@H](O)C(O)O" 03W SMILES CACTVS 3.370 "OC[CH](O)C(O)O" 03W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@H](C(O)O)O)O" 03W SMILES "OpenEye OEToolkits" 1.7.2 "C(C(C(O)O)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 03W "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-propane-1,1,2,3-tetrol" 03W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-propane-1,1,2,3-tetrol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 03W "Create component" 2011-10-11 RCSB #