data_PLL # _chem_comp.id PLL _chem_comp.name "Palladium(II) allyl complex" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 Pd" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-31 _chem_comp.pdbx_modified_date 2023-09-23 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 147.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PLL _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 2ZG7 _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 PLL C20 C20 C 0 1 N N N -21.158 -38.027 8.033 -1.051 -1.082 0.362 C20 PLL 1 PLL C21 C21 C 0 1 N N N -20.133 -37.395 8.523 -1.314 -0.000 -0.688 C21 PLL 2 PLL PD PD PD 0 0 N N N -19.316 -38.749 6.892 0.452 0.000 -0.014 PD PLL 3 PLL C19 C19 C 0 1 N N N -18.964 -37.782 8.953 -1.051 1.082 0.362 C19 PLL 4 PLL H20 H20 H 0 1 N N N -21.671 -38.750 8.684 -1.522 -0.946 1.335 H20 PLL 5 PLL H20A H20A H 0 0 N N N -21.904 -37.438 7.479 -1.014 -2.112 0.006 H20A PLL 6 PLL H21 H21 H 0 1 N N N -20.043 -36.409 8.045 -1.934 -0.000 -1.584 H21 PLL 7 PLL H19 H19 H 0 1 N N N -18.171 -37.024 9.036 -1.016 2.112 0.007 H19 PLL 8 PLL H19A H19A H 0 0 N N N -18.933 -38.443 9.832 -1.523 0.946 1.335 H19A PLL 9 # 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 PLL C20 C21 SING N N 1 PLL C21 C19 SING N N 2 PLL PD C19 SING N N 3 PLL PD C20 SING N N 4 PLL PD C21 SING N N 5 PLL C20 H20 SING N N 6 PLL C20 H20A SING N N 7 PLL C21 H21 SING N N 8 PLL C19 H19 SING N N 9 PLL C19 H19A SING N N 10 # 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 PLL SMILES ACDLabs 10.04 "[Pd]21CC1C2" PLL InChI InChI 1.06 InChI=1S/C3H5.Pd/c1-3-2;/h3H,1-2H2; PLL InChIKey InChI 1.06 WTWGCTVOVPTEEU-UHFFFAOYSA-N PLL SMILES_CANONICAL CACTVS 3.385 "[Pd].CCC" PLL SMILES CACTVS 3.385 "[Pd].CCC" PLL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C2[Pd]1C2" PLL SMILES "OpenEye OEToolkits" 2.0.7 "C1C2[Pd]1C2" # 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 PLL "SYSTEMATIC NAME" ACDLabs 10.04 "[(1,2,3-eta)-propane-1,2,3-triyl]palladium" PLL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1$l^{3}-palladabicyclo[1.1.0]butane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PLL "Create component" 2008-01-31 PDBJ PLL "Modify descriptor" 2023-09-23 RCSB #