data_F7T # _chem_comp.id F7T _chem_comp.name "alkylated sulphonate-N,N-pyridylbenzimidazole-Pt complex" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 Cl2 N3 O3 Pt S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2018-06-07 _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 583.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F7T _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 6GOH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm ? _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 F7T OAU O1 O 0 1 N N N N N N -29.008 -8.841 -30.144 3.297 0.459 1.025 OAU F7T 1 F7T SAV S1 S 0 1 N N N N N N -29.137 -7.317 -30.033 3.803 0.479 -0.320 SAV F7T 2 F7T OAS O2 O 0 1 N N N N N N -30.434 -6.893 -30.731 4.843 -0.458 -0.647 OAS F7T 3 F7T OAT O3 O 0 1 N N N N N N -27.897 -6.681 -30.658 4.237 1.869 -0.700 OAT F7T 4 F7T CAP C1 C 0 1 N N N N N N -29.168 -6.855 -28.284 2.441 0.122 -1.397 CAP F7T 5 F7T CAO C2 C 0 1 N N N N N N -27.955 -5.933 -28.161 1.298 1.140 -1.303 CAO F7T 6 F7T CAN C3 C 0 1 N N N N N N -27.901 -5.698 -26.687 -0.074 0.645 -1.741 CAN F7T 7 F7T NAM N1 N 0 1 Y N N N N N -27.121 -4.443 -26.344 -0.692 -0.252 -0.760 NAM F7T 8 F7T CAB C4 C 0 1 Y N N N N N -27.717 -3.713 -25.415 -0.746 -1.635 -0.878 CAB F7T 9 F7T CAC C5 C 0 1 Y N N N N N -28.852 -3.961 -24.768 -0.232 -2.525 -1.818 CAC F7T 10 F7T CAD C6 C 0 1 Y N N N N N -29.306 -3.099 -23.793 -0.480 -3.863 -1.607 CAD F7T 11 F7T CAE C7 C 0 1 Y N N N N N -28.564 -1.963 -23.557 -1.197 -4.309 -0.496 CAE F7T 12 F7T CAF C8 C 0 1 Y N N N N N -27.393 -1.737 -24.276 -1.691 -3.433 0.441 CAF F7T 13 F7T CAA C9 C 0 1 Y N N N N N -26.975 -2.623 -25.175 -1.471 -2.072 0.234 CAA F7T 14 F7T NAL N2 N 0 1 Y N N N N N -25.852 -2.693 -25.903 -1.825 -0.982 1.003 NAL F7T 15 F7T CAG C10 C 0 1 Y N N N N N -26.064 -3.721 -26.733 -1.519 0.074 0.284 CAG F7T 16 F7T CAH C11 C 0 1 Y N N N N N -25.191 -4.065 -27.665 -1.726 1.311 1.043 CAH F7T 17 F7T NAQ N3 N 0 1 Y N N N N N -24.110 -3.295 -27.815 -0.758 1.530 1.902 NAQ F7T 18 F7T CAI C12 C 0 1 Y N N N N N -23.180 -3.594 -28.812 -0.851 2.618 2.671 CAI F7T 19 F7T CAK C13 C 0 1 Y N N N N N -23.304 -4.770 -29.538 -2.002 3.362 2.778 CAK F7T 20 F7T CAJ C14 C 0 1 Y N N N N N -24.390 -5.607 -29.320 -3.072 3.015 1.991 CAJ F7T 21 F7T CAR C15 C 0 1 Y N N N N N -25.343 -5.250 -28.378 -2.969 1.911 1.172 CAR F7T 22 F7T PT PT1 PT ? 0 N N N N N N -23.982 -1.951 -26.283 -0.945 -0.344 2.742 PT F7T 23 F7T CL2 CL1 CL -1 0 N Y N N N N -23.759 -0.377 -24.485 0.206 0.297 4.630 CL2 F7T 24 F7T CL1 CL2 CL -1 0 N Y N N N N -21.811 -1.069 -26.797 -1.321 -2.372 3.761 CL1 F7T 25 F7T H1 H1 H 0 1 N N N N N N -30.097 -6.324 -28.030 2.107 -0.761 -1.182 H1 F7T 26 F7T H2 H2 H 0 1 N N N N N N -29.062 -7.739 -27.638 2.766 0.100 -2.307 H2 F7T 27 F7T H3 H3 H 0 1 N N N N N N -27.040 -6.424 -28.522 1.532 1.931 -1.850 H3 F7T 28 F7T H4 H4 H 0 1 N N N N N N -28.108 -4.993 -28.711 1.228 1.456 -0.367 H4 F7T 29 F7T H5 H5 H 0 1 N N N N N N -28.927 -5.595 -26.305 0.004 0.187 -2.603 H5 F7T 30 F7T H6 H6 H 0 1 N N N N N N -27.416 -6.561 -26.207 -0.661 1.418 -1.870 H6 F7T 31 F7T H7 H7 H 0 1 N N N N N N -29.423 -4.846 -25.009 0.248 -2.230 -2.572 H7 F7T 32 F7T H8 H8 H 0 1 N N N N N N -30.208 -3.306 -23.236 -0.154 -4.492 -2.226 H8 F7T 33 F7T H9 H9 H 0 1 N N N N N N -28.890 -1.249 -22.815 -1.343 -5.231 -0.383 H9 F7T 34 F7T H10 H10 H 0 1 N N N N N N -26.821 -0.837 -24.102 -2.177 -3.737 1.186 H10 F7T 35 F7T H11 H11 H 0 1 N N N N N N -22.367 -2.913 -29.017 -0.115 2.842 3.219 H11 F7T 36 F7T H12 H12 H 0 1 N N N N N N -22.557 -5.034 -30.272 -2.051 4.096 3.369 H12 F7T 37 F7T H13 H13 H 0 1 N N N N N N -24.491 -6.526 -29.878 -3.876 3.507 2.029 H13 F7T 38 F7T H14 H14 H 0 1 N N N N N N -26.197 -5.887 -28.199 -3.672 1.675 0.591 H14 F7T 39 F7T H15 H15 H 0 1 N N N N N N -27.318 -7.363 -30.978 4.963 2.154 -0.294 H15 F7T 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 F7T OAS SAV DOUB N N 1 N N F7T OAT SAV SING N N 2 N N F7T OAU SAV DOUB N N 3 N N F7T SAV CAP SING N N 4 N N F7T CAK CAJ SING Y N 5 N N F7T CAK CAI DOUB Y N 6 N N F7T CAJ CAR DOUB Y N 7 N N F7T CAI NAQ SING Y N 8 N N F7T CAR CAH SING Y N 9 N N F7T CAP CAO SING N N 10 N N F7T CAO CAN SING N N 11 N N F7T NAQ CAH DOUB Y N 12 N N F7T NAQ PT SING N N 13 Y N F7T CAH CAG SING N N 14 N N F7T CL1 PT SING N N 15 Y N F7T CAG NAM SING Y N 16 N N F7T CAG NAL DOUB Y N 17 N N F7T CAN NAM SING N N 18 N N F7T NAM CAB SING Y N 19 N N F7T PT NAL SING N N 20 Y N F7T PT CL2 SING N N 21 Y N F7T NAL CAA SING Y N 22 N N F7T CAB CAA DOUB Y N 23 N N F7T CAB CAC SING Y N 24 N N F7T CAA CAF SING Y N 25 N N F7T CAC CAD DOUB Y N 26 N N F7T CAF CAE DOUB Y N 27 N N F7T CAD CAE SING Y N 28 N N F7T CAP H1 SING N N 29 N N F7T CAP H2 SING N N 30 N N F7T CAO H3 SING N N 31 N N F7T CAO H4 SING N N 32 N N F7T CAN H5 SING N N 33 N N F7T CAN H6 SING N N 34 N N F7T CAC H7 SING N N 35 N N F7T CAD H8 SING N N 36 N N F7T CAE H9 SING N N 37 N N F7T CAF H10 SING N N 38 N N F7T CAI H11 SING N N 39 N N F7T CAK H12 SING N N 40 N N F7T CAJ H13 SING N N 41 N N F7T CAR H14 SING N N 42 N N F7T OAT H15 SING N N 43 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 F7T SMILES ACDLabs 14.52 "O=S(=O)(O)CCCn1c2ccccc2[n+]2c1c1cccc[n+]1[Pt]2(Cl)Cl" F7T InChI InChI 1.06 "InChI=1S/C15H15N3O3S.2ClH.Pt/c19-22(20,21)11-5-10-18-14-8-2-1-6-12(14)17-15(18)13-7-3-4-9-16-13;;;/h1-4,6-9H,5,10-11H2,(H,19,20,21);2*1H;/q;;;+4/p-2" F7T InChIKey InChI 1.06 IZMHGJJPSRRFIR-UHFFFAOYSA-L F7T SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pt]3(Cl)Cl" F7T SMILES CACTVS 3.385 "O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pt]3(Cl)Cl" F7T SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)n(c-3[n+]2[Pt]([n+]4c3cccc4)(Cl)Cl)CCCS(=O)(=O)O" F7T SMILES "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)n(c-3[n+]2[Pt]([n+]4c3cccc4)(Cl)Cl)CCCS(=O)(=O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier F7T "SYSTEMATIC NAME" ACDLabs 14.52 "(SP-4-3)-dichlorido{3-[2-(pyridin-2-yl-kappaN)-1H-1,3-benzimidazol-1-yl-kappaN~3~]propane-1-sulfonato}platinum(2+)" F7T "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[16,16-bis(chloranyl)-8-aza-1,15-diazonia-16$l^{4}-platinatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaen-8-yl]propane-1-sulfonic acid" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 F7T PT 4 "square plane" "square planar" SPL FindGeo 6GOH 1 F7T PT 4 square-planar "square planar" SPL MetalCoord 6GOH # _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 F7T _pdbx_chem_comp_atom_coordination_sphere.atom_id PT _pdbx_chem_comp_atom_coordination_sphere.descriptor "@SPL{Pt,Cl,N,Cl,N}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 6GOH # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F7T "Create component" 2018-06-07 EBI F7T "Initial release" 2018-07-25 RCSB F7T "Other modification" 2025-11-10 RCSB F7T "Modify leaving atom flag" 2025-11-11 RCSB F7T "Other modification" 2026-07-17 RCSB F7T "Other modification" 2026-07-31 RCSB #