data_PT9 # _chem_comp.id PT9 _chem_comp.name "[Pt(H2bapbpy)] platinum" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 N6 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-28 _chem_comp.pdbx_modified_date 2019-05-24 _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 535.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PT9 _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 6F3C _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 PT9 C2 C1 C 0 1 Y N N -8.222 2.119 14.364 ? ? ? C2 PT9 1 PT9 N3 N1 N 0 1 Y N N -6.582 -0.001 10.078 ? ? ? N3 PT9 2 PT9 N4 N2 N 0 1 Y N N -4.396 -1.244 10.892 ? ? ? N4 PT9 3 PT9 C5 C2 C 0 1 Y N N -8.321 1.419 11.749 ? ? ? C5 PT9 4 PT9 C6 C3 C 0 1 Y N N -7.690 0.637 9.733 ? ? ? C6 PT9 5 PT9 C7 C4 C 0 1 Y N N -8.047 0.863 8.390 ? ? ? C7 PT9 6 PT9 C8 C5 C 0 1 Y N N -7.225 0.407 7.444 ? ? ? C8 PT9 7 PT9 C9 C6 C 0 1 Y N N -6.054 -0.250 7.809 ? ? ? C9 PT9 8 PT9 PT1 PT1 PT 0 0 N N N -5.871 -0.429 11.858 ? ? ? PT1 PT9 9 PT9 C1 C7 C 0 1 Y N N -7.318 1.257 13.848 ? ? ? C1 PT9 10 PT9 C3 C8 C 0 1 Y N N -9.206 2.652 13.521 ? ? ? C3 PT9 11 PT9 C4 C9 C 0 1 Y N N -9.275 2.327 12.226 ? ? ? C4 PT9 12 PT9 C10 C10 C 0 1 Y N N -5.750 -0.447 9.106 ? ? ? C10 PT9 13 PT9 C11 C11 C 0 1 Y N N -4.551 -1.127 9.540 ? ? ? C11 PT9 14 PT9 C12 C12 C 0 1 Y N N -3.615 -1.622 8.634 ? ? ? C12 PT9 15 PT9 C13 C13 C 0 1 Y N N -2.505 -2.258 9.181 ? ? ? C13 PT9 16 PT9 C14 C14 C 0 1 Y N N -2.391 -2.381 10.511 ? ? ? C14 PT9 17 PT9 C15 C15 C 0 1 Y N N -3.351 -1.867 11.370 ? ? ? C15 PT9 18 PT9 C16 C16 C 0 1 Y N N -3.943 -1.788 13.728 ? ? ? C16 PT9 19 PT9 C17 C17 C 0 1 Y N N -3.447 -2.271 14.940 ? ? ? C17 PT9 20 PT9 C18 C18 C 0 1 Y N N -4.160 -2.070 16.062 ? ? ? C18 PT9 21 PT9 C19 C19 C 0 1 Y N N -5.367 -1.405 15.962 ? ? ? C19 PT9 22 PT9 C20 C20 C 0 1 Y N N -5.800 -0.968 14.760 ? ? ? C20 PT9 23 PT9 N1 N3 N 0 1 Y N N -7.300 0.849 12.549 ? ? ? N1 PT9 24 PT9 N2 N4 N 0 1 N N N -8.582 1.172 10.470 ? ? ? N2 PT9 25 PT9 N5 N5 N 0 1 N N N -3.129 -2.038 12.677 ? ? ? N5 PT9 26 PT9 N6 N6 N 0 1 Y N N -5.080 -1.154 13.604 ? ? ? N6 PT9 27 PT9 H1 H1 H 0 1 N N N -8.187 2.392 15.408 ? ? ? H1 PT9 28 PT9 H2 H2 H 0 1 N N N -8.956 1.388 8.135 ? ? ? H2 PT9 29 PT9 H3 H3 H 0 1 N N N -7.467 0.547 6.401 ? ? ? H3 PT9 30 PT9 H4 H4 H 0 1 N N N -5.381 -0.606 7.043 ? ? ? H4 PT9 31 PT9 H5 H5 H 0 1 N N N -6.560 0.866 14.510 ? ? ? H5 PT9 32 PT9 H6 H6 H 0 1 N N N -9.928 3.344 13.928 ? ? ? H6 PT9 33 PT9 H7 H7 H 0 1 N N N -10.031 2.745 11.578 ? ? ? H7 PT9 34 PT9 H8 H8 H 0 1 N N N -3.744 -1.518 7.567 ? ? ? H8 PT9 35 PT9 H9 H9 H 0 1 N N N -1.735 -2.653 8.534 ? ? ? H9 PT9 36 PT9 H10 H10 H 0 1 N N N -1.533 -2.891 10.923 ? ? ? H10 PT9 37 PT9 H11 H11 H 0 1 N N N -2.505 -2.798 14.976 ? ? ? H11 PT9 38 PT9 H12 H12 H 0 1 N N N -3.798 -2.420 17.018 ? ? ? H12 PT9 39 PT9 H13 H13 H 0 1 N N N -5.964 -1.235 16.846 ? ? ? H13 PT9 40 PT9 H14 H14 H 0 1 N N N -6.748 -0.453 14.705 ? ? ? H14 PT9 41 PT9 H15 H15 H 0 1 N N N -2.229 -2.405 12.912 ? ? ? H15 PT9 42 PT9 H16 H16 H 0 1 N N N -9.476 1.405 10.087 ? ? ? H16 PT9 43 # # 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 PT9 C8 C9 DOUB Y N 1 PT9 C8 C7 SING Y N 2 PT9 C9 C10 SING Y N 3 PT9 C7 C6 DOUB Y N 4 PT9 C12 C13 DOUB Y N 5 PT9 C12 C11 SING Y N 6 PT9 C10 C11 SING N N 7 PT9 C10 N3 DOUB Y N 8 PT9 C13 C14 SING Y N 9 PT9 C11 N4 DOUB Y N 10 PT9 C6 N3 SING Y N 11 PT9 C6 N2 SING N N 12 PT9 N3 PT1 SING N N 13 PT9 N2 C5 SING N N 14 PT9 C14 C15 DOUB Y N 15 PT9 N4 C15 SING Y N 16 PT9 N4 PT1 SING N N 17 PT9 C15 N5 SING N N 18 PT9 C5 C4 SING Y N 19 PT9 C5 N1 DOUB Y N 20 PT9 PT1 N1 SING N N 21 PT9 PT1 N6 SING N N 22 PT9 C4 C3 DOUB Y N 23 PT9 N1 C1 SING Y N 24 PT9 N5 C16 SING N N 25 PT9 C3 C2 SING Y N 26 PT9 N6 C16 DOUB Y N 27 PT9 N6 C20 SING Y N 28 PT9 C16 C17 SING Y N 29 PT9 C1 C2 DOUB Y N 30 PT9 C20 C19 DOUB Y N 31 PT9 C17 C18 DOUB Y N 32 PT9 C19 C18 SING Y N 33 PT9 C2 H1 SING N N 34 PT9 C7 H2 SING N N 35 PT9 C8 H3 SING N N 36 PT9 C9 H4 SING N N 37 PT9 C1 H5 SING N N 38 PT9 C3 H6 SING N N 39 PT9 C4 H7 SING N N 40 PT9 C12 H8 SING N N 41 PT9 C13 H9 SING N N 42 PT9 C14 H10 SING N N 43 PT9 C17 H11 SING N N 44 PT9 C18 H12 SING N N 45 PT9 C19 H13 SING N N 46 PT9 C20 H14 SING N N 47 PT9 N5 H15 SING N N 48 PT9 N2 H16 SING N N 49 # # 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 PT9 InChI InChI 1.03 "InChI=1S/C20H16N6.Pt/c1-3-13-21-17(9-1)25-19-11-5-7-15(23-19)16-8-6-12-20(24-16)26-18-10-2-4-14-22-18;/h1-14H,(H,21,23,25)(H,22,24,26);" PT9 InChIKey InChI 1.03 ZLWQJMSFYZEZJF-UHFFFAOYSA-N PT9 SMILES_CANONICAL CACTVS 3.385 "[Pt].N(c1ccccn1)c2cccc(n2)c3cccc(Nc4ccccn4)n3" PT9 SMILES CACTVS 3.385 "[Pt].N(c1ccccn1)c2cccc(n2)c3cccc(Nc4ccccn4)n3" PT9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=CC2=[N](C=C1)[Pt]34[N]5=C(C=CC=C5)NC6=CC=CC(=[N]63)C7=[N]4C(=CC=C7)N2" PT9 SMILES "OpenEye OEToolkits" 2.0.6 "C1=CC2=[N](C=C1)[Pt]34[N]5=C(C=CC=C5)NC6=CC=CC(=[N]63)C7=[N]4C(=CC=C7)N2" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PT9 "Create component" 2017-11-28 EBI PT9 "Initial release" 2019-05-29 RCSB ##