data_7PR # _chem_comp.id 7PR _chem_comp.name "praseodymium triacetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 O6 Pr" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-26 _chem_comp.pdbx_modified_date 2018-01-19 _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 318.040 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7PR _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 6B41 _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 7PR C1 C1 C 0 1 N N N 3.233 1.090 25.879 -0.218 2.686 -0.182 C1 7PR 1 7PR C2 C2 C 0 1 N N N -1.531 -2.482 28.260 3.164 -0.671 -0.067 C2 7PR 2 7PR C3 C3 C 0 1 N N N -1.439 -3.355 27.055 4.532 -1.261 -0.293 C3 7PR 3 7PR O5 O1 O 0 1 N N N 4.343 0.761 25.625 -0.221 2.353 -1.344 O5 7PR 4 7PR C C4 C 0 1 N N N 2.756 2.485 26.064 -0.408 4.135 0.187 C 7PR 5 7PR O O2 O 0 1 N N N 2.300 0.159 26.037 -0.049 1.765 0.779 O 7PR 6 7PR PR PR1 PR 0 0 N N N -0.096 0.265 26.609 0.043 -0.425 0.117 PR 7PR 7 7PR O3 O3 O 0 1 N N N -0.464 2.534 27.438 -1.892 -1.616 -0.174 O3 7PR 8 7PR C4 C5 C 0 1 N N N 0.145 3.715 27.585 -3.046 -0.945 -0.039 C4 7PR 9 7PR O4 O4 O 0 1 N N N 0.235 4.206 28.676 -3.036 0.211 0.313 O4 7PR 10 7PR C5 C6 C 0 1 N N N 0.702 4.275 26.321 -4.356 -1.633 -0.328 C5 7PR 11 7PR O1 O5 O 0 1 N N N -0.723 -1.391 28.304 2.069 -1.425 -0.256 O1 7PR 12 7PR O2 O6 O 0 1 N N N -2.267 -2.642 29.184 3.052 0.480 0.283 O2 7PR 13 7PR H1 H1 H 0 1 N N N -2.160 -4.181 27.144 4.828 -1.107 -1.331 H1 7PR 14 7PR H2 H2 H 0 1 N N N -1.668 -2.764 26.156 5.251 -0.773 0.365 H2 7PR 15 7PR H3 H3 H 0 1 N N N -0.421 -3.764 26.976 4.508 -2.329 -0.077 H3 7PR 16 7PR H4 H4 H 0 1 N N N 3.597 3.181 25.929 -0.533 4.727 -0.720 H4 7PR 17 7PR H5 H5 H 0 1 N N N 1.974 2.706 25.323 -1.295 4.236 0.812 H5 7PR 18 7PR H6 H6 H 0 1 N N N 2.344 2.600 27.077 0.465 4.488 0.735 H6 7PR 19 7PR H7 H7 H 0 1 N N N 1.218 5.222 26.535 -4.166 -2.663 -0.630 H7 7PR 20 7PR H8 H8 H 0 1 N N N 1.415 3.559 25.886 -4.976 -1.625 0.569 H8 7PR 21 7PR H9 H9 H 0 1 N N N -0.116 4.456 25.609 -4.873 -1.108 -1.131 H9 7PR 22 # 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 7PR C1 O5 DOUB N N 1 7PR C1 C SING N N 2 7PR C1 O SING N N 3 7PR C2 C3 SING N N 4 7PR C2 O1 SING N N 5 7PR C2 O2 DOUB N N 6 7PR O3 C4 SING N N 7 7PR C4 O4 DOUB N N 8 7PR C4 C5 SING N N 9 7PR O3 PR SING N N 10 7PR PR O1 SING N N 11 7PR PR O SING N N 12 7PR C3 H1 SING N N 13 7PR C3 H2 SING N N 14 7PR C3 H3 SING N N 15 7PR C H4 SING N N 16 7PR C H5 SING N N 17 7PR C H6 SING N N 18 7PR C5 H7 SING N N 19 7PR C5 H8 SING N N 20 7PR C5 H9 SING N N 21 # 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 7PR SMILES ACDLabs 12.01 "C(=O)(C)O[Pr](OC(C)=O)OC(=O)C" 7PR InChI InChI 1.03 "InChI=1S/3C2H4O2.Pr/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3" 7PR InChIKey InChI 1.03 KPXRPRLCONABEG-UHFFFAOYSA-K 7PR SMILES_CANONICAL CACTVS 3.385 "CC(=O)O[Pr](OC(C)=O)OC(C)=O" 7PR SMILES CACTVS 3.385 "CC(=O)O[Pr](OC(C)=O)OC(C)=O" 7PR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)O[Pr](OC(=O)C)OC(=O)C" 7PR SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)O[Pr](OC(=O)C)OC(=O)C" # 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 7PR "SYSTEMATIC NAME" ACDLabs 12.01 "praseodymium triacetate" 7PR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 triacetyloxypraseodymium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7PR "Create component" 2017-09-26 RCSB 7PR "Initial release" 2018-01-24 RCSB #