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 2 _chem_comp.pdbx_initial_date 2018-06-07 _chem_comp.pdbx_modified_date 2018-07-20 _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 Y _chem_comp.pdbx_ideal_coordinates_details Corina _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 # 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 F7T OAU O1 O 0 1 N N N -29.008 -8.841 -30.144 -6.221 0.574 1.419 OAU F7T 1 F7T SAV S1 S 0 1 N N N -29.137 -7.317 -30.033 -5.890 -0.539 0.601 SAV F7T 2 F7T OAS O2 O 0 1 N N N -30.434 -6.893 -30.731 -5.412 -1.750 1.170 OAS F7T 3 F7T OAT O3 O 0 1 N N N -27.897 -6.681 -30.658 -7.207 -0.927 -0.056 OAT F7T 4 F7T CAP C1 C 0 1 N N N -29.168 -6.855 -28.284 -4.832 -0.022 -0.779 CAP F7T 5 F7T CAO C2 C 0 1 N N N -27.955 -5.933 -28.161 -3.462 0.397 -0.242 CAO F7T 6 F7T CAN C3 C 0 1 N N N -27.901 -5.698 -26.687 -2.569 0.832 -1.406 CAN F7T 7 F7T NAM N1 N 0 1 Y N N -27.121 -4.443 -26.344 -1.258 1.234 -0.891 NAM F7T 8 F7T CAB C4 C 0 1 Y N N -27.717 -3.713 -25.415 -0.876 2.523 -0.614 CAB F7T 9 F7T CAC C5 C 0 1 Y N N -28.852 -3.961 -24.768 -1.509 3.756 -0.708 CAC F7T 10 F7T CAD C6 C 0 1 Y N N -29.306 -3.099 -23.793 -0.838 4.903 -0.343 CAD F7T 11 F7T CAE C7 C 0 1 Y N N -28.564 -1.963 -23.557 0.469 4.833 0.118 CAE F7T 12 F7T CAF C8 C 0 1 Y N N -27.393 -1.737 -24.276 1.110 3.632 0.218 CAF F7T 13 F7T CAA C9 C 0 1 Y N N -26.975 -2.623 -25.175 0.451 2.449 -0.146 CAA F7T 14 F7T NAL N2 N 1 1 Y N N -25.852 -2.693 -25.903 0.780 1.167 -0.168 NAL F7T 15 F7T CAG C10 C 0 1 Y N N -26.064 -3.721 -26.733 -0.201 0.361 -0.601 CAG F7T 16 F7T CAH C11 C 0 1 Y N N -25.191 -4.065 -27.665 -0.131 -1.133 -0.729 CAH F7T 17 F7T NAQ N3 N 1 1 Y N N -24.110 -3.295 -27.815 0.947 -1.901 -0.420 NAQ F7T 18 F7T CAI C12 C 0 1 Y N N -23.180 -3.594 -28.812 1.052 -3.177 -0.514 CAI F7T 19 F7T CAK C13 C 0 1 Y N N -23.304 -4.770 -29.538 -0.016 -3.938 -0.978 CAK F7T 20 F7T CAJ C14 C 0 1 Y N N -24.390 -5.607 -29.320 -1.173 -3.256 -1.325 CAJ F7T 21 F7T CAR C15 C 0 1 Y N N -25.343 -5.250 -28.378 -1.236 -1.891 -1.206 CAR F7T 22 F7T PT PT1 PT 0 0 N N N -23.982 -1.951 -26.283 2.234 -0.331 0.191 PT F7T 23 F7T CL2 CL2 CL 0 0 N N N -23.759 -0.377 -24.485 4.131 -0.100 -1.194 CL2 F7T 24 F7T H1 H1 H 0 1 N N N -30.097 -6.324 -28.030 -4.711 -0.853 -1.475 H1 F7T 25 F7T H2 H2 H 0 1 N N N -29.062 -7.739 -27.638 -5.293 0.820 -1.295 H2 F7T 26 F7T H3 H3 H 0 1 N N N -27.040 -6.424 -28.522 -3.583 1.227 0.454 H3 F7T 27 F7T H4 H4 H 0 1 N N N -28.108 -4.993 -28.711 -3.001 -0.445 0.274 H4 F7T 28 F7T H5 H5 H 0 1 N N N -28.927 -5.595 -26.305 -2.448 0.002 -2.101 H5 F7T 29 F7T H6 H6 H 0 1 N N N -27.416 -6.561 -26.207 -3.030 1.675 -1.922 H6 F7T 30 F7T H7 H7 H 0 1 N N N -29.423 -4.846 -25.009 -2.526 3.815 -1.067 H7 F7T 31 F7T H8 H8 H 0 1 N N N -30.208 -3.306 -23.236 -1.332 5.860 -0.416 H8 F7T 32 F7T H9 H9 H 0 1 N N N -28.890 -1.249 -22.815 0.985 5.738 0.401 H9 F7T 33 F7T H10 H10 H 0 1 N N N -26.821 -0.837 -24.102 2.127 3.593 0.579 H10 F7T 34 F7T H11 H11 H 0 1 N N N -22.367 -2.913 -29.017 1.975 -3.661 -0.232 H11 F7T 35 F7T H12 H12 H 0 1 N N N -22.557 -5.034 -30.272 0.053 -5.013 -1.065 H12 F7T 36 F7T H13 H13 H 0 1 N N N -24.491 -6.526 -29.878 -2.030 -3.803 -1.690 H13 F7T 37 F7T H14 H14 H 0 1 N N N -26.197 -5.887 -28.199 -2.146 -1.380 -1.481 H14 F7T 38 F7T CL1 CL1 CL 0 0 N N N ? ? ? 2.815 -0.499 2.473 CL1 F7T 39 F7T H16 H16 H 0 1 N N N -27.318 -7.363 -30.978 -7.883 -1.229 0.567 H16 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 F7T OAU SAV DOUB N N 1 F7T SAV OAS DOUB N N 2 F7T SAV OAT SING N N 3 F7T SAV CAP SING N N 4 F7T CAP CAO SING N N 5 F7T CAO CAN SING N N 6 F7T CAN NAM SING N N 7 F7T NAM CAB SING Y N 8 F7T NAM CAG SING Y N 9 F7T CAB CAC DOUB Y N 10 F7T CAB CAA SING Y N 11 F7T CAC CAD SING Y N 12 F7T CAD CAE DOUB Y N 13 F7T CAE CAF SING Y N 14 F7T CAF CAA DOUB Y N 15 F7T CAA NAL SING Y N 16 F7T NAL CAG DOUB Y N 17 F7T NAL PT SING N N 18 F7T CAG CAH SING N N 19 F7T CAH NAQ DOUB Y N 20 F7T CAH CAR SING Y N 21 F7T NAQ CAI SING Y N 22 F7T NAQ PT SING N N 23 F7T CAI CAK DOUB Y N 24 F7T CAK CAJ SING Y N 25 F7T CAJ CAR DOUB Y N 26 F7T PT CL2 SING N N 27 F7T CAP H1 SING N N 28 F7T CAP H2 SING N N 29 F7T CAO H3 SING N N 30 F7T CAO H4 SING N N 31 F7T CAN H5 SING N N 32 F7T CAN H6 SING N N 33 F7T CAC H7 SING N N 34 F7T CAD H8 SING N N 35 F7T CAE H9 SING N N 36 F7T CAF H10 SING N N 37 F7T CAI H11 SING N N 38 F7T CAK H12 SING N N 39 F7T CAJ H13 SING N N 40 F7T CAR H14 SING N N 41 F7T PT CL1 SING N N 42 F7T OAT H16 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 F7T InChI InChI 1.03 "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 1.03 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" 2.0.6 "c1ccc2c(c1)n(c-3[n+]2[Pt]([n+]4c3cccc4)(Cl)Cl)CCCS(=O)(=O)O" F7T SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)n(c-3[n+]2[Pt]([n+]4c3cccc4)(Cl)Cl)CCCS(=O)(=O)O" # 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 #