data_DW5 # _chem_comp.id DW5 _chem_comp.name "five-coordinate platinum(II) compound" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N2 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-02 _chem_comp.pdbx_modified_date 2018-04-20 _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 442.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DW5 _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 Y _chem_comp.pdbx_model_coordinates_db_code 6F60 _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 DW5 C11 C1 C 0 1 N N N 46.707 15.244 64.207 ? ? ? C11 DW5 1 DW5 C12 C2 C 0 1 N N N 46.695 12.005 63.841 ? ? ? C12 DW5 2 DW5 PT PT1 PT 0 0 N N N 45.675 13.510 64.952 ? ? ? PT DW5 3 DW5 C7 C3 C 0 1 Y N N 42.106 16.671 65.008 ? ? ? C7 DW5 4 DW5 C6A C4 C 0 1 Y N N 43.097 16.596 65.946 ? ? ? C6A DW5 5 DW5 C6 C5 C 0 1 Y N N 43.020 17.443 67.040 ? ? ? C6 DW5 6 DW5 C5 C6 C 0 1 Y N N 43.993 17.352 67.998 ? ? ? C5 DW5 7 DW5 C4A C7 C 0 1 Y N N 45.035 16.472 67.855 ? ? ? C4A DW5 8 DW5 C4 C8 C 0 1 Y N N 45.942 16.478 68.905 ? ? ? C4 DW5 9 DW5 C3 C9 C 0 1 Y N N 47.009 15.582 68.827 ? ? ? C3 DW5 10 DW5 C2 C10 C 0 1 Y N N 47.074 14.739 67.719 ? ? ? C2 DW5 11 DW5 N1 N1 N 0 1 Y N N 46.130 14.747 66.709 ? ? ? N1 DW5 12 DW5 C1A C11 C 0 1 Y N N 45.114 15.597 66.779 ? ? ? C1A DW5 13 DW5 C10 C12 C 0 1 Y N N 44.142 15.687 65.827 ? ? ? C10 DW5 14 DW5 N10 N2 N 0 1 Y N N 44.180 14.906 64.786 ? ? ? N10 DW5 15 DW5 C9 C13 C 0 1 Y N N 43.258 14.949 63.778 ? ? ? C9 DW5 16 DW5 C8 C14 C 0 1 Y N N 42.226 15.824 63.931 ? ? ? C8 DW5 17 DW5 C2A C15 C 0 1 N N N 48.143 13.753 67.550 ? ? ? C2A DW5 18 DW5 C9A C16 C 0 1 N N N 43.573 13.945 62.730 ? ? ? C9A DW5 19 DW5 C13 C17 C 0 1 N N N 45.625 11.882 62.795 ? ? ? C13 DW5 20 DW5 H1 H1 H 0 1 N N N 46.300 16.147 64.685 ? ? ? H1 DW5 21 DW5 H2 H2 H 0 1 N N N 47.779 15.159 64.437 ? ? ? H2 DW5 22 DW5 H3 H3 H 0 1 N N N 46.569 15.313 63.118 ? ? ? H3 DW5 23 DW5 H6 H6 H 0 1 N N N 41.277 17.356 65.107 ? ? ? H6 DW5 24 DW5 H7 H7 H 0 1 N N N 42.214 18.156 67.134 ? ? ? H7 DW5 25 DW5 H8 H8 H 0 1 N N N 43.940 17.979 68.875 ? ? ? H8 DW5 26 DW5 H9 H9 H 0 1 N N N 45.827 17.147 69.745 ? ? ? H9 DW5 27 DW5 H10 H10 H 0 1 N N N 47.761 15.543 69.601 ? ? ? H10 DW5 28 DW5 H11 H11 H 0 1 N N N 41.463 15.854 63.168 ? ? ? H11 DW5 29 DW5 H12 H12 H 0 1 N N N 48.842 13.821 68.397 ? ? ? H12 DW5 30 DW5 H13 H13 H 0 1 N N N 47.708 12.743 67.514 ? ? ? H13 DW5 31 DW5 H14 H14 H 0 1 N N N 48.682 13.954 66.613 ? ? ? H14 DW5 32 DW5 H15 H15 H 0 1 N N N 44.514 13.435 62.982 ? ? ? H15 DW5 33 DW5 H16 H16 H 0 1 N N N 42.760 13.207 62.673 ? ? ? H16 DW5 34 DW5 H17 H17 H 0 1 N N N 43.678 14.450 61.758 ? ? ? H17 DW5 35 # # 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 DW5 C9A C9 SING N N 1 DW5 C13 C12 SING N N 2 DW5 C9 C8 DOUB Y N 3 DW5 C9 N10 SING Y N 4 DW5 C12 PT SING N N 5 DW5 C8 C7 SING Y N 6 DW5 C11 PT SING N N 7 DW5 N10 PT SING N N 8 DW5 N10 C10 DOUB Y N 9 DW5 PT N1 SING N N 10 DW5 C7 C6A DOUB Y N 11 DW5 C10 C6A SING Y N 12 DW5 C10 C1A SING Y N 13 DW5 C6A C6 SING Y N 14 DW5 N1 C1A DOUB Y N 15 DW5 N1 C2 SING Y N 16 DW5 C1A C4A SING Y N 17 DW5 C6 C5 DOUB Y N 18 DW5 C2A C2 SING N N 19 DW5 C2 C3 DOUB Y N 20 DW5 C4A C5 SING Y N 21 DW5 C4A C4 DOUB Y N 22 DW5 C3 C4 SING Y N 23 DW5 C11 H1 SING N N 24 DW5 C11 H2 SING N N 25 DW5 C11 H3 SING N N 26 DW5 C7 H6 SING N N 27 DW5 C6 H7 SING N N 28 DW5 C5 H8 SING N N 29 DW5 C4 H9 SING N N 30 DW5 C3 H10 SING N N 31 DW5 C8 H11 SING N N 32 DW5 C2A H12 SING N N 33 DW5 C2A H13 SING N N 34 DW5 C2A H14 SING N N 35 DW5 C9A H15 SING N N 36 DW5 C9A H16 SING N N 37 DW5 C9A H17 SING N N 38 DW5 C13 PT SING N N 39 # # 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 DW5 InChI InChI 1.03 "InChI=1S/C14H12N2.C2H4.CH3.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-2;;/h3-8H,1-2H3;1-2H2;1H3;" DW5 InChIKey InChI 1.03 YTGODKYHPOIPHE-UHFFFAOYSA-N DW5 SMILES_CANONICAL CACTVS 3.385 "CC.C[Pt].Cc1ccc2ccc3ccc(C)nc3c2n1" DW5 SMILES CACTVS 3.385 "CC.C[Pt].Cc1ccc2ccc3ccc(C)nc3c2n1" DW5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC=C2C=CC3=CC=C([N]4=C3C2=[N]1[Pt]45([C][C]5)C)C" DW5 SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC=C2C=CC3=CC=C([N]4=C3C2=[N]1[Pt]45([C][C]5)C)C" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DW5 "Create component" 2018-02-02 RCSB DW5 "Initial release" 2018-04-25 RCSB ##