data_PT7 # _chem_comp.id PT7 _chem_comp.name "chloro[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~](triphenyl-lambda~5~-phosphanyl)platinum(2+)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H23 Cl N P Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PtII(2-phenylpyridine)(tri-phenylphosphine)Cl" _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2018-07-18 _chem_comp.pdbx_modified_date 2021-03-01 _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 647.004 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PT7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 6E2B _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 PT7 PT20 PT1 PT 2 0 N N N 48.217 24.126 3.655 ? ? ? PT20 PT7 1 PT7 P1 P1 P 0 1 N N N 47.202 23.342 1.750 ? ? ? P1 PT7 2 PT7 C8 C1 C 0 1 Y N N 48.000 21.902 1.044 ? ? ? C8 PT7 3 PT7 C13 C2 C 0 1 Y N N 47.946 21.717 -0.343 ? ? ? C13 PT7 4 PT7 C12 C3 C 0 1 Y N N 48.638 20.622 -0.814 ? ? ? C12 PT7 5 PT7 C11 C4 C 0 1 Y N N 49.337 19.751 0.011 ? ? ? C11 PT7 6 PT7 C10 C5 C 0 1 Y N N 49.392 19.964 1.403 ? ? ? C10 PT7 7 PT7 C9 C6 C 0 1 Y N N 48.710 21.056 1.905 ? ? ? C9 PT7 8 PT7 C25 C7 C 0 1 Y N N 45.522 22.879 2.058 ? ? ? C25 PT7 9 PT7 C26 C8 C 0 1 Y N N 45.101 21.540 2.344 ? ? ? C26 PT7 10 PT7 C27 C9 C 0 1 Y N N 43.787 21.265 2.639 ? ? ? C27 PT7 11 PT7 C28 C10 C 0 1 Y N N 42.807 22.188 2.788 ? ? ? C28 PT7 12 PT7 C29 C11 C 0 1 Y N N 43.176 23.461 2.490 ? ? ? C29 PT7 13 PT7 C30 C12 C 0 1 Y N N 44.473 23.803 2.158 ? ? ? C30 PT7 14 PT7 C19 C13 C 0 1 Y N N 46.960 24.670 0.512 ? ? ? C19 PT7 15 PT7 C20 C14 C 0 1 Y N N 47.652 25.898 0.646 ? ? ? C20 PT7 16 PT7 C21 C15 C 0 1 Y N N 47.511 26.927 -0.230 ? ? ? C21 PT7 17 PT7 C22 C16 C 0 1 Y N N 46.661 26.731 -1.334 ? ? ? C22 PT7 18 PT7 C23 C17 C 0 1 Y N N 45.953 25.567 -1.471 ? ? ? C23 PT7 19 PT7 C24 C18 C 0 1 Y N N 46.140 24.469 -0.623 ? ? ? C24 PT7 20 PT7 N19 N1 N 0 1 Y N N 49.383 24.978 5.348 ? ? ? N19 PT7 21 PT7 C14 C19 C 0 1 Y N N 50.670 25.290 5.109 ? ? ? C14 PT7 22 PT7 C15 C20 C 0 1 Y N N 51.311 25.922 6.126 ? ? ? C15 PT7 23 PT7 C16 C21 C 0 1 Y N N 50.641 26.232 7.319 ? ? ? C16 PT7 24 PT7 C17 C22 C 0 1 Y N N 49.340 25.880 7.488 ? ? ? C17 PT7 25 PT7 C18 C23 C 0 1 Y N N 48.685 25.230 6.485 ? ? ? C18 PT7 26 PT7 C2 C24 C 0 1 Y N N 51.080 24.888 3.747 ? ? ? C2 PT7 27 PT7 C7 C25 C 0 1 Y N N 52.426 25.179 3.451 ? ? ? C7 PT7 28 PT7 C6 C26 C 0 1 Y N N 52.895 24.771 2.199 ? ? ? C6 PT7 29 PT7 C5 C27 C 0 1 Y N N 52.077 24.197 1.296 ? ? ? C5 PT7 30 PT7 C4 C28 C 0 1 Y N N 50.741 23.977 1.548 ? ? ? C4 PT7 31 PT7 C3 C29 C 0 1 Y N N 50.237 24.165 2.797 ? ? ? C3 PT7 32 PT7 H1 H1 H 0 1 N N N 47.402 22.384 -0.996 ? ? ? H1 PT7 33 PT7 H2 H2 H 0 1 N N N 48.636 20.432 -1.877 ? ? ? H2 PT7 34 PT7 H3 H3 H 0 1 N N N 49.845 18.900 -0.419 ? ? ? H3 PT7 35 PT7 H4 H4 H 0 1 N N N 49.945 19.300 2.051 ? ? ? H4 PT7 36 PT7 H5 H5 H 0 1 N N N 48.725 21.258 2.966 ? ? ? H5 PT7 37 PT7 H6 H6 H 0 1 N N N 45.824 20.738 2.328 ? ? ? H6 PT7 38 PT7 H7 H7 H 0 1 N N N 43.513 20.228 2.762 ? ? ? H7 PT7 39 PT7 H8 H8 H 0 1 N N N 41.811 21.932 3.118 ? ? ? H8 PT7 40 PT7 H9 H9 H 0 1 N N N 42.425 24.237 2.514 ? ? ? H9 PT7 41 PT7 H10 H10 H 0 1 N N N 44.691 24.843 1.964 ? ? ? H10 PT7 42 PT7 H11 H11 H 0 1 N N N 48.323 26.022 1.483 ? ? ? H11 PT7 43 PT7 H12 H12 H 0 1 N N N 48.032 27.861 -0.084 ? ? ? H12 PT7 44 PT7 H13 H13 H 0 1 N N N 46.566 27.506 -2.080 ? ? ? H13 PT7 45 PT7 H14 H14 H 0 1 N N N 45.223 25.493 -2.263 ? ? ? H14 PT7 46 PT7 H15 H15 H 0 1 N N N 45.680 23.513 -0.826 ? ? ? H15 PT7 47 PT7 H16 H16 H 0 1 N N N 52.351 26.190 6.015 ? ? ? H16 PT7 48 PT7 H17 H17 H 0 1 N N N 51.163 26.754 8.108 ? ? ? H17 PT7 49 PT7 H18 H18 H 0 1 N N N 48.829 26.113 8.410 ? ? ? H18 PT7 50 PT7 H19 H19 H 0 1 N N N 47.653 24.928 6.590 ? ? ? H19 PT7 51 PT7 H20 H20 H 0 1 N N N 53.064 25.692 4.156 ? ? ? H20 PT7 52 PT7 H21 H21 H 0 1 N N N 53.936 24.919 1.950 ? ? ? H21 PT7 53 PT7 H22 H22 H 0 1 N N N 52.483 23.899 0.341 ? ? ? H22 PT7 54 PT7 H23 H23 H 0 1 N N N 50.090 23.653 0.749 ? ? ? H23 PT7 55 PT7 CL1 CL1 CL 0 0 N Y N ? ? ? ? ? ? CL1 PT7 56 # # 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 PT7 C23 C22 DOUB Y N 1 PT7 C23 C24 SING Y N 2 PT7 C22 C21 SING Y N 3 PT7 C12 C13 DOUB Y N 4 PT7 C12 C11 SING Y N 5 PT7 C24 C19 DOUB Y N 6 PT7 C13 C8 SING Y N 7 PT7 C21 C20 DOUB Y N 8 PT7 C11 C10 DOUB Y N 9 PT7 C19 C20 SING Y N 10 PT7 C19 P1 SING N N 11 PT7 C8 P1 SING N N 12 PT7 C8 C9 DOUB Y N 13 PT7 C5 C4 SING Y N 14 PT7 C5 C6 DOUB Y N 15 PT7 C10 C9 SING Y N 16 PT7 C4 C3 DOUB Y N 17 PT7 P1 C25 SING N N 18 PT7 P1 PT20 SING N N 19 PT7 C25 C30 DOUB Y N 20 PT7 C25 C26 SING Y N 21 PT7 C30 C29 SING Y N 22 PT7 C6 C7 SING Y N 23 PT7 C26 C27 DOUB Y N 24 PT7 C29 C28 DOUB Y N 25 PT7 C27 C28 SING Y N 26 PT7 C3 PT20 SING N N 27 PT7 C3 C2 SING Y N 28 PT7 C7 C2 DOUB Y N 29 PT7 PT20 N19 SING N N 30 PT7 C2 C14 SING N N 31 PT7 C14 N19 SING Y N 32 PT7 C14 C15 DOUB Y N 33 PT7 N19 C18 DOUB Y N 34 PT7 C15 C16 SING Y N 35 PT7 C18 C17 SING Y N 36 PT7 C16 C17 DOUB Y N 37 PT7 C13 H1 SING N N 38 PT7 C12 H2 SING N N 39 PT7 C11 H3 SING N N 40 PT7 C10 H4 SING N N 41 PT7 C9 H5 SING N N 42 PT7 C26 H6 SING N N 43 PT7 C27 H7 SING N N 44 PT7 C28 H8 SING N N 45 PT7 C29 H9 SING N N 46 PT7 C30 H10 SING N N 47 PT7 C20 H11 SING N N 48 PT7 C21 H12 SING N N 49 PT7 C22 H13 SING N N 50 PT7 C23 H14 SING N N 51 PT7 C24 H15 SING N N 52 PT7 C15 H16 SING N N 53 PT7 C16 H17 SING N N 54 PT7 C17 H18 SING N N 55 PT7 C18 H19 SING N N 56 PT7 C7 H20 SING N N 57 PT7 C6 H21 SING N N 58 PT7 C5 H22 SING N N 59 PT7 C4 H23 SING N N 60 PT7 PT20 CL1 SING N N 61 # # 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 PT7 SMILES ACDLabs 12.01 "[Pt+2]2(n1ccccc1c3ccccc23)(Cl)P(c4ccccc4)(c5ccccc5)c6ccccc6" PT7 InChI InChI 1.03 "InChI=1S/C18H15P.C11H8N.ClH.Pt/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-15H;1-6,8-9H;1H;/q;;;+2" PT7 InChIKey InChI 1.03 KHJLZDWNJSEPIZ-UHFFFAOYSA-N PT7 SMILES_CANONICAL CACTVS 3.385 "Cl[Pt++]c1ccccc1c2ccccn2.c3ccc(cc3)P(c4ccccc4)c5ccccc5" PT7 SMILES CACTVS 3.385 "Cl[Pt++]c1ccccc1c2ccccn2.c3ccc(cc3)P(c4ccccc4)c5ccccc5" PT7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pt+2]4(c5ccccc5C6=CC=CC=[N]64)Cl" PT7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pt+2]4(c5ccccc5C6=CC=CC=[N]64)Cl" # _pdbx_chem_comp_identifier.comp_id PT7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "chloro[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~](triphenyl-lambda~5~-phosphanyl)platinum(2+)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PT7 "Create component" 2018-07-18 RCSB PT7 "Initial release" 2018-11-14 RCSB PT7 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PT7 _pdbx_chem_comp_synonyms.name "PtII(2-phenylpyridine)(tri-phenylphosphine)Cl" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##