data_J9H # _chem_comp.id J9H _chem_comp.name "pentacoordinate Pt(II) compound" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N3 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-02-12 _chem_comp.pdbx_modified_date 2019-02-22 _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 459.423 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J9H _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 6QE9 _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 J9H C9A C1 C 0 1 N N N 43.119 11.505 65.194 ? ? ? C9A J9H 1 J9H C9 C2 C 0 1 Y N N 43.539 12.047 63.857 ? ? ? C9 J9H 2 J9H C8 C3 C 0 1 Y N N 44.096 13.319 63.756 ? ? ? C8 J9H 3 J9H C7 C4 C 0 1 Y N N 44.489 13.820 62.519 ? ? ? C7 J9H 4 J9H N10 N1 N 1 1 Y N N 43.374 11.283 62.759 ? ? ? N10 J9H 5 J9H C10 C5 C 0 1 Y N N 43.763 11.761 61.512 ? ? ? C10 J9H 6 J9H C6A C6 C 0 1 Y N N 44.319 13.032 61.391 ? ? ? C6A J9H 7 J9H C1A C7 C 0 1 Y N N 43.586 10.956 60.387 ? ? ? C1A J9H 8 J9H C4A C8 C 0 1 Y N N 43.974 11.445 59.145 ? ? ? C4A J9H 9 J9H C5 C9 C 0 1 Y N N 44.529 12.711 59.023 ? ? ? C5 J9H 10 J9H C6 C10 C 0 1 Y N N 44.704 13.506 60.148 ? ? ? C6 J9H 11 J9H N1 N2 N 0 1 N N N 43.035 9.713 60.512 ? ? ? N1 J9H 12 J9H C2 C11 C 0 1 N N N 42.867 8.934 59.411 ? ? ? C2 J9H 13 J9H C2A C12 C 0 1 N N N 42.270 7.556 59.513 ? ? ? C2A J9H 14 J9H C3 C13 C 0 1 N N N 43.244 9.398 58.160 ? ? ? C3 J9H 15 J9H C4 C14 C 0 1 N N N 43.802 10.660 58.022 ? ? ? C4 J9H 16 J9H PT PT1 PT 0 0 N N N 42.261 9.550 61.979 ? ? ? PT J9H 17 J9H CP C15 C 0 1 N N N 44.939 8.085 62.232 ? ? ? CP J9H 18 J9H C21 C16 C 0 1 N N N 39.439 10.816 61.751 ? ? ? C21 J9H 19 J9H C22 C17 C 0 1 N N N 40.025 10.410 60.434 ? ? ? C22 J9H 20 J9H H1 H1 H 0 1 N N N 43.963 10.971 65.655 ? ? ? H1 J9H 21 J9H H2 H2 H 0 1 N N N 42.810 12.336 65.846 ? ? ? H2 J9H 22 J9H H3 H3 H 0 1 N N N 42.276 10.811 65.060 ? ? ? H3 J9H 23 J9H H4 H4 H 0 1 N N N 44.224 13.921 64.644 ? ? ? H4 J9H 24 J9H H5 H5 H 0 1 N N N 44.920 14.807 62.439 ? ? ? H5 J9H 25 J9H H6 H6 H 0 1 N N N 44.825 13.079 58.052 ? ? ? H6 J9H 26 J9H H7 H7 H 0 1 N N N 45.139 14.490 60.054 ? ? ? H7 J9H 27 J9H H8 H8 H 0 1 N N N 42.026 7.338 60.563 ? ? ? H8 J9H 28 J9H H9 H9 H 0 1 N N N 41.354 7.508 58.906 ? ? ? H9 J9H 29 J9H H10 H10 H 0 1 N N N 42.994 6.815 59.144 ? ? ? H10 J9H 30 J9H H11 H11 H 0 1 N N N 43.103 8.774 57.290 ? ? ? H11 J9H 31 J9H H12 H12 H 0 1 N N N 44.795 10.525 57.569 ? ? ? H12 J9H 32 J9H H13 H13 H 0 1 N N N 43.157 11.223 57.331 ? ? ? H13 J9H 33 J9H H14 H14 H 0 1 N N N 45.029 7.655 63.241 ? ? ? H14 J9H 34 J9H H15 H15 H 0 1 N N N 44.988 7.279 61.485 ? ? ? H15 J9H 35 J9H H16 H16 H 0 1 N N N 45.762 8.794 62.061 ? ? ? H16 J9H 36 J9H N2 N3 N 0 1 N Y N ? ? ? ? ? ? N2 J9H 37 J9H H17 H17 H 0 1 N N N ? ? ? ? ? ? H17 J9H 38 J9H H18 H18 H 0 1 N N N ? ? ? ? ? ? H18 J9H 39 # # 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 J9H C4 C3 SING N N 1 J9H C4 C4A SING N N 2 J9H C3 C2 DOUB N N 3 J9H C5 C4A DOUB Y N 4 J9H C5 C6 SING Y N 5 J9H C4A C1A SING Y N 6 J9H C2 C2A SING N N 7 J9H C2 N1 SING N N 8 J9H C6 C6A DOUB Y N 9 J9H C1A N1 SING N N 10 J9H C1A C10 DOUB Y N 11 J9H C22 C21 DOUB N N 12 J9H N1 PT SING N N 13 J9H C6A C10 SING Y N 14 J9H C6A C7 SING Y N 15 J9H C10 N10 SING Y N 16 J9H PT N10 SING N N 17 J9H C7 C8 DOUB Y N 18 J9H N10 C9 DOUB Y N 19 J9H C8 C9 SING Y N 20 J9H C9 C9A SING N N 21 J9H PT C22 SING N N 22 J9H C9A H1 SING N N 23 J9H C9A H2 SING N N 24 J9H C9A H3 SING N N 25 J9H C8 H4 SING N N 26 J9H C7 H5 SING N N 27 J9H C5 H6 SING N N 28 J9H C6 H7 SING N N 29 J9H C2A H8 SING N N 30 J9H C2A H9 SING N N 31 J9H C2A H10 SING N N 32 J9H C3 H11 SING N N 33 J9H C4 H12 SING N N 34 J9H C4 H13 SING N N 35 J9H CP H14 SING N N 36 J9H CP H15 SING N N 37 J9H CP H16 SING N N 38 J9H C21 PT SING N N 39 J9H CP PT SING N N 40 J9H PT N2 SING N N 41 J9H N2 H17 SING N N 42 J9H N2 H18 SING N N 43 # # 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 J9H InChI InChI 1.03 "InChI=1S/C14H13N2.C2H2.CH3.H2N.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-2;;;/h3-5,7-8H,6H2,1-2H3;1-2H;1H3;1H2;/q-1;;;-1;+3" J9H InChIKey InChI 1.03 LXADSRPTCIXTGZ-UHFFFAOYSA-N J9H SMILES_CANONICAL CACTVS 3.385 "CC1=CCc2ccc3ccc(C)[n+]4c3c2N1[Pt]4(C)N.C=C" J9H SMILES CACTVS 3.385 "CC1=CCc2ccc3ccc(C)[n+]4c3c2N1[Pt]4(C)N.C=C" J9H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2ccc3c4c2[n+]1[Pt]5(N4C(=CC3)C)([C]=[C]5)(C)N" J9H SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2ccc3c4c2[n+]1[Pt]5(N4C(=CC3)C)([C]=[C]5)(C)N" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J9H "Create component" 2019-02-12 RCSB J9H "Initial release" 2019-02-27 RCSB ##