data_F6Q # _chem_comp.id F6Q _chem_comp.name "N,N-pyridylbenzimidazole derivative-Pd complex" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 Cl2 N3 O3 Pd S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2018-06-04 _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 494.689 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F6Q _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 6GOB _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 F6Q OAU O1 O 0 1 N N N -28.213 -9.674 -30.158 -5.181 -1.588 -1.273 OAU F6Q 1 F6Q SAV S1 S 0 1 N N N -27.227 -8.674 -29.536 -5.582 -0.437 -0.543 SAV F6Q 2 F6Q OAS O2 O 0 1 N N N -26.157 -9.455 -28.762 -5.907 0.776 -1.208 OAS F6Q 3 F6Q OAT O3 O 0 1 N N N -27.994 -7.741 -28.614 -6.881 -0.855 0.131 OAT F6Q 4 F6Q CAP C1 C 0 1 N N N -26.484 -7.656 -30.826 -4.439 -0.124 0.830 CAP F6Q 5 F6Q CAO C2 C 0 1 N N N -25.475 -6.756 -30.108 -3.081 0.308 0.274 CAO F6Q 6 F6Q CAN C3 C 0 1 N N N -26.090 -5.431 -30.172 -2.117 0.573 1.433 CAN F6Q 7 F6Q NAM N1 N 0 1 Y N N -25.184 -4.417 -29.461 -0.816 0.987 0.901 NAM F6Q 8 F6Q CAB C4 C 0 1 Y N N -24.313 -3.725 -30.209 -0.429 2.280 0.638 CAB F6Q 9 F6Q CAC C5 C 0 1 Y N N -23.772 -3.985 -31.434 -1.048 3.517 0.763 CAC F6Q 10 F6Q CAD C6 C 0 1 Y N N -22.827 -3.150 -32.053 -0.369 4.662 0.403 CAD F6Q 11 F6Q CAE C7 C 0 1 Y N N -22.368 -2.082 -31.320 0.928 4.587 -0.084 CAE F6Q 12 F6Q CAF C8 C 0 1 Y N N -22.898 -1.917 -30.038 1.554 3.380 -0.215 CAF F6Q 13 F6Q CAA C9 C 0 1 Y N N -23.883 -2.680 -29.492 0.887 2.203 0.145 CAA F6Q 14 F6Q NAL N2 N 1 1 Y N N -24.678 -2.546 -28.401 1.216 0.903 0.135 NAL F6Q 15 F6Q CAG C10 C 0 1 Y N N -25.518 -3.623 -28.429 0.240 0.139 0.580 CAG F6Q 16 F6Q CAH C11 C 0 1 Y N N -26.060 -4.008 -27.330 0.436 -1.339 0.644 CAH F6Q 17 F6Q NAQ N3 N 1 1 Y N N -25.709 -3.126 -26.426 1.606 -1.850 0.249 NAQ F6Q 18 F6Q CAI C12 C 0 1 Y N N -26.585 -2.914 -25.300 1.907 -3.117 0.253 CAI F6Q 19 F6Q CAK C13 C 0 1 Y N N -27.463 -3.929 -24.939 0.988 -4.060 0.688 CAK F6Q 20 F6Q CAJ C14 C 0 1 Y N N -27.711 -4.930 -25.852 -0.254 -3.612 1.117 CAJ F6Q 21 F6Q CAR C15 C 0 1 Y N N -27.082 -4.913 -27.100 -0.532 -2.264 1.097 CAR F6Q 22 F6Q CL2 CL2 CL 0 0 N Y N -24.216 -0.760 -24.948 4.243 -0.052 0.932 CL2 F6Q 23 F6Q PD PD1 PD 0 0 N N N -24.342 -1.570 -26.917 2.535 -0.332 -0.257 PD F6Q 24 F6Q H1 H1 H 0 1 N N N -25.975 -8.288 -31.569 -4.841 0.667 1.464 H1 F6Q 25 F6Q H2 H2 H 0 1 N N N -27.253 -7.049 -31.327 -4.319 -1.034 1.417 H2 F6Q 26 F6Q H3 H3 H 0 1 N N N -25.337 -7.075 -29.064 -2.679 -0.482 -0.359 H3 F6Q 27 F6Q H4 H4 H 0 1 N N N -24.504 -6.764 -30.625 -3.202 1.219 -0.313 H4 F6Q 28 F6Q H5 H5 H 0 1 N N N -26.218 -5.136 -31.224 -2.518 1.363 2.067 H5 F6Q 29 F6Q H6 H6 H 0 1 N N N -27.072 -5.457 -29.677 -1.996 -0.338 2.020 H6 F6Q 30 F6Q H7 H7 H 0 1 N N N -24.086 -4.878 -31.954 -2.057 3.582 1.141 H7 F6Q 31 F6Q H8 H8 H 0 1 N N N -22.478 -3.338 -33.057 -0.851 5.624 0.500 H8 F6Q 32 F6Q H9 H9 H 0 1 N N N -21.630 -1.401 -31.717 1.447 5.491 -0.364 H9 F6Q 33 F6Q H10 H10 H 0 1 N N N -22.493 -1.120 -29.432 2.564 3.334 -0.595 H10 F6Q 34 F6Q H11 H11 H 0 1 N N N -26.559 -1.986 -24.749 2.881 -3.436 -0.086 H11 F6Q 35 F6Q H12 H12 H 0 1 N N N -27.938 -3.933 -23.969 1.231 -5.112 0.694 H12 F6Q 36 F6Q H13 H13 H 0 1 N N N -28.393 -5.730 -25.603 -0.996 -4.315 1.463 H13 F6Q 37 F6Q H14 H14 H 0 1 N N N -27.390 -5.598 -27.876 -1.497 -1.911 1.430 H14 F6Q 38 F6Q CL1 CL1 CL 0 0 N Y N ? ? ? 3.012 -0.338 -2.302 CL1 F6Q 39 F6Q H16 H16 H 0 1 N N N -28.915 -7.975 -28.620 -7.597 -1.058 -0.486 H16 F6Q 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 F6Q OAU SAV DOUB N N 1 F6Q SAV OAS DOUB N N 2 F6Q SAV OAT SING N N 3 F6Q SAV CAP SING N N 4 F6Q CAP CAO SING N N 5 F6Q CAO CAN SING N N 6 F6Q CAN NAM SING N N 7 F6Q NAM CAB SING Y N 8 F6Q NAM CAG SING Y N 9 F6Q CAB CAC DOUB Y N 10 F6Q CAB CAA SING Y N 11 F6Q CAC CAD SING Y N 12 F6Q CAD CAE DOUB Y N 13 F6Q CAE CAF SING Y N 14 F6Q CAF CAA DOUB Y N 15 F6Q CAA NAL SING Y N 16 F6Q NAL CAG DOUB Y N 17 F6Q NAL PD SING N N 18 F6Q CAG CAH SING N N 19 F6Q CAH NAQ DOUB Y N 20 F6Q CAH CAR SING Y N 21 F6Q NAQ CAI SING Y N 22 F6Q NAQ PD SING N N 23 F6Q CAI CAK DOUB Y N 24 F6Q CAK CAJ SING Y N 25 F6Q CAJ CAR DOUB Y N 26 F6Q CL2 PD SING N N 27 F6Q CAP H1 SING N N 28 F6Q CAP H2 SING N N 29 F6Q CAO H3 SING N N 30 F6Q CAO H4 SING N N 31 F6Q CAN H5 SING N N 32 F6Q CAN H6 SING N N 33 F6Q CAC H7 SING N N 34 F6Q CAD H8 SING N N 35 F6Q CAE H9 SING N N 36 F6Q CAF H10 SING N N 37 F6Q CAI H11 SING N N 38 F6Q CAK H12 SING N N 39 F6Q CAJ H13 SING N N 40 F6Q CAR H14 SING N N 41 F6Q PD CL1 SING N N 42 F6Q 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 F6Q InChI InChI 1.03 "InChI=1S/C15H15N3O3S.2ClH.Pd/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" F6Q InChIKey InChI 1.03 DTXSGQZIKSCPLR-UHFFFAOYSA-L F6Q SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pd]3(Cl)Cl" F6Q SMILES CACTVS 3.385 "O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pd]3(Cl)Cl" F6Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)n(c-3[n+]2[Pd]([n+]4c3cccc4)(Cl)Cl)CCCS(=O)(=O)O" F6Q SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)n(c-3[n+]2[Pd]([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 F6Q "Create component" 2018-06-04 EBI F6Q "Initial release" 2018-07-25 RCSB #