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 H20 N2 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2019-02-12 _chem_comp.pdbx_modified_date 2026-07-31 _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 447.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6QE9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 N N N 43.119 11.505 65.194 -3.735 -1.604 -0.826 C9A J9H 1 J9H C9 C2 C 0 1 Y N N N N N 43.539 12.047 63.857 -2.837 -0.434 -0.538 C9 J9H 2 J9H C8 C3 C 0 1 Y N N N N N 44.096 13.319 63.756 -3.358 0.879 -0.616 C8 J9H 3 J9H C7 C4 C 0 1 Y N N N N N 44.489 13.820 62.519 -2.563 1.950 -0.359 C7 J9H 4 J9H N10 N1 N 0 1 Y N N N N N 43.374 11.283 62.759 -1.560 -0.672 -0.228 N10 J9H 5 J9H C10 C5 C 0 1 Y N N N N N 43.763 11.761 61.512 -0.776 0.406 0.038 C10 J9H 6 J9H C6A C6 C 0 1 Y N N N N N 44.319 13.032 61.391 -1.220 1.739 -0.016 C6A J9H 7 J9H C1A C7 C 0 1 Y N N N N N 43.586 10.956 60.387 0.581 0.152 0.384 C1A J9H 8 J9H C4A C8 C 0 1 Y N N N N N 43.974 11.445 59.145 1.443 1.208 0.660 C4A J9H 9 J9H C5 C9 C 0 1 Y N N N N N 44.529 12.711 59.023 0.982 2.518 0.604 C5 J9H 10 J9H C6 C10 C 0 1 Y N N N N N 44.704 13.506 60.148 -0.301 2.792 0.276 C6 J9H 11 J9H N1 N2 N -1 1 N N N N N N 43.035 9.713 60.512 1.025 -1.171 0.433 N1 J9H 12 J9H C2 C11 C 0 1 N N N N N N 42.867 8.934 59.411 2.296 -1.489 0.727 C2 J9H 13 J9H C2A C12 C 0 1 N N N N N N 42.270 7.556 59.513 2.680 -2.942 0.716 C2A J9H 14 J9H C3 C13 C 0 1 N N N N N N 43.244 9.398 58.160 3.230 -0.511 1.020 C3 J9H 15 J9H C4 C14 C 0 1 N N N N N N 43.802 10.660 58.022 2.868 0.903 1.022 C4 J9H 16 J9H PT PT1 PT ? 0 N N N N N N 42.261 9.550 61.979 -0.445 -2.418 -0.257 PT J9H 17 J9H CP C15 C -1 1 N N N N N N 44.939 8.085 62.232 -1.039 -2.893 1.534 CP J9H 18 J9H C21 C16 C 0 1 N N N N N N 39.439 10.816 61.751 -0.288 -2.487 -2.174 C21 J9H 19 J9H C22 C17 C 0 1 N N N N N N 40.025 10.410 60.434 -1.069 -3.547 -1.695 C22 J9H 20 J9H H1 H1 H 0 1 N N N N N N 43.963 10.971 65.655 -4.646 -1.394 -0.566 H1 J9H 21 J9H H2 H2 H 0 1 N N N N N N 42.810 12.336 65.846 -3.439 -2.377 -0.326 H2 J9H 22 J9H H3 H3 H 0 1 N N N N N N 42.276 10.811 65.060 -3.713 -1.808 -1.773 H3 J9H 23 J9H H4 H4 H 0 1 N N N N N N 44.224 13.921 64.644 -4.264 1.007 -0.846 H4 J9H 24 J9H H5 H5 H 0 1 N N N N N N 44.920 14.807 62.439 -2.913 2.829 -0.407 H5 J9H 25 J9H H6 H6 H 0 1 N N N N N N 44.825 13.079 58.052 1.579 3.230 0.797 H6 J9H 26 J9H H7 H7 H 0 1 N N N N N N 45.139 14.490 60.054 -0.591 3.675 0.245 H7 J9H 27 J9H H8 H8 H 0 1 N N N N N N 42.026 7.338 60.563 1.938 -3.480 1.033 H8 J9H 28 J9H H9 H9 H 0 1 N N N N N N 41.354 7.508 58.906 3.447 -3.086 1.296 H9 J9H 29 J9H H10 H10 H 0 1 N N N N N N 42.994 6.815 59.144 2.907 -3.210 -0.189 H10 J9H 30 J9H H11 H11 H 0 1 N N N N N N 43.103 8.774 57.290 4.121 -0.735 1.226 H11 J9H 31 J9H H12 H12 H 0 1 N N N N N N 44.795 10.525 57.569 3.465 1.403 0.410 H12 J9H 32 J9H H13 H13 H 0 1 N N N N N N 43.157 11.223 57.331 3.062 1.298 1.910 H13 J9H 33 J9H H14 H14 H 0 1 N N N N N N 45.029 7.655 63.241 -1.983 -2.878 1.567 H14 J9H 34 J9H H15 H15 H 0 1 N N N N N N 44.988 7.279 61.485 -0.692 -2.272 2.156 H15 J9H 35 J9H H16 H16 H 0 1 N N N N N N 45.762 8.794 62.061 -0.729 -3.760 1.748 H16 J9H 36 J9H H17 H17 H 0 1 N N N N N N 39.317 11.887 61.971 0.587 -2.295 -1.781 H17 J9H 37 J9H H18 H18 H 0 1 N N N N N N 38.574 10.260 62.142 -0.610 -1.925 -2.908 H18 J9H 38 J9H H19 H19 H 0 1 N N N N N N 39.484 9.610 59.907 -1.938 -3.748 -2.095 H19 J9H 39 J9H H20 H20 H 0 1 N N N N N N 40.227 11.236 59.737 -0.746 -4.112 -0.963 H20 J9H 40 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag J9H C4 C3 SING N N 1 N N J9H C4 C4A SING N N 2 N N J9H C3 C2 DOUB N N 3 N N J9H C5 C4A DOUB Y N 4 N N J9H C5 C6 SING Y N 5 N N J9H C4A C1A SING Y N 6 N N J9H C2 C2A SING N N 7 N N J9H C2 N1 SING N N 8 N N J9H C6 C6A DOUB Y N 9 N N J9H C1A N1 SING N N 10 N N J9H C1A C10 DOUB Y N 11 N N J9H C22 C21 DOUB N N 12 N N J9H N1 PT SING N N 13 Y N J9H C6A C10 SING Y N 14 N N J9H C6A C7 SING Y N 15 N N J9H C10 N10 SING Y N 16 N N J9H PT N10 SING N N 17 Y N J9H C7 C8 DOUB Y N 18 N N J9H N10 C9 DOUB Y N 19 N N J9H C8 C9 SING Y N 20 N N J9H C9 C9A SING N N 21 N N J9H PT C22 SING N N 22 Y Y J9H C9A H1 SING N N 23 N N J9H C9A H2 SING N N 24 N N J9H C9A H3 SING N N 25 N N J9H C8 H4 SING N N 26 N N J9H C7 H5 SING N N 27 N N J9H C5 H6 SING N N 28 N N J9H C6 H7 SING N N 29 N N J9H C2A H8 SING N N 30 N N J9H C2A H9 SING N N 31 N N J9H C2A H10 SING N N 32 N N J9H C3 H11 SING N N 33 N N J9H C4 H12 SING N N 34 N N J9H C4 H13 SING N N 35 N N J9H CP H14 SING N N 36 N N J9H CP H15 SING N N 37 N N J9H CP H16 SING N N 38 N N J9H C21 PT SING N N 39 Y Y J9H CP PT SING N N 40 Y N J9H H17 C21 SING N N 41 N N J9H H18 C21 SING N N 42 N N J9H H19 C22 SING N N 43 N N J9H H20 C22 SING N N 44 N N # 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 1.06 "InChI=1S/C14H13N2.C2H4.CH3.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-2;;/h3-5,7-8H,6H2,1-2H3;1-2H2;1H3;/q-1;;;+2" J9H InChIKey InChI 1.06 LRZRFMOFMBOADF-UHFFFAOYSA-N J9H SMILES_CANONICAL CACTVS 3.385 "C[Pt]1N2C(=CCc3ccc4ccc(C)[n+]1c4c23)C.C=C" J9H SMILES CACTVS 3.385 "C[Pt]1N2C(=CCc3ccc4ccc(C)[n+]1c4c23)C.C=C" J9H SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2ccc3c4c2[n+]1[Pt]5(N4C(=CC3)C)([CH2]=[CH2]5)C" J9H SMILES "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2ccc3c4c2[n+]1[Pt]5(N4C(=CC3)C)([CH2]=[CH2]5)C" # _pdbx_chem_comp_atom_coordination.geometry_id 1 _pdbx_chem_comp_atom_coordination.comp_id J9H _pdbx_chem_comp_atom_coordination.atom_id PT _pdbx_chem_comp_atom_coordination.number 4 _pdbx_chem_comp_atom_coordination.geometry_calculated square-planar _pdbx_chem_comp_atom_coordination.geometry_generic "square planar" _pdbx_chem_comp_atom_coordination.geometry_abbr SPL _pdbx_chem_comp_atom_coordination.provenance MetalCoord _pdbx_chem_comp_atom_coordination.representative_entry_id 6QEA # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id J9H _pdbx_chem_comp_atom_coordination_sphere.atom_id PT _pdbx_chem_comp_atom_coordination_sphere.descriptor "@SPL{Pt,C,N,N,N}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 6QEA # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession _pdbx_chem_comp_pcm.position 1 J9H HIS None "Metal coordination" "Any position" PT ND1 ? ? "Amino-acid side chain" 2 J9H HIS None "Metal coordination" "Any position" PT NE2 ? ? "Amino-acid side chain" # 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 J9H "Other modification" 2026-07-08 RCSB J9H "Other modification" 2026-07-17 RCSB J9H "Other modification" 2026-07-31 RCSB #