data_U85 # _chem_comp.id U85 _chem_comp.name "1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-06-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 436.532 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U85 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4br3 _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 U85 C1 CAA C 0 1 N N N -5.816 -10.247 5.463 -7.511 3.426 1.437 C1 U85 1 U85 N1 NBE N 0 1 N N N -6.944 -9.935 4.561 -7.162 2.875 0.126 N1 U85 2 U85 C2 CAB C 0 1 N N N -7.373 -8.547 4.351 -7.380 3.671 -1.085 C2 U85 3 U85 C3 CBA C 0 1 Y N N -7.641 -10.943 4.013 -6.623 1.596 0.030 C3 U85 4 U85 C4 CAM C 0 1 Y N N -8.764 -10.712 3.210 -6.278 1.056 -1.209 C4 U85 5 U85 C5 CAP C 0 1 Y N N -9.486 -11.777 2.654 -5.741 -0.214 -1.261 C5 U85 6 U85 C6 CAL C 0 1 Y N N -7.240 -12.247 4.259 -6.408 0.822 1.171 C6 U85 7 U85 C7 CAO C 0 1 Y N N -7.932 -13.334 3.728 -5.872 -0.440 1.033 C7 U85 8 U85 N2 NBG N 1 1 Y N N -9.050 -13.098 2.900 -5.554 -0.914 -0.158 N2 U85 9 U85 C8 CAS C 0 1 N N N -9.803 -14.260 2.397 -4.982 -2.259 -0.258 C8 U85 10 U85 C9 CAX C 0 1 Y N N -10.473 -14.782 3.535 -3.480 -2.174 -0.168 C9 U85 11 U85 C10 CAG C 0 1 Y N N -11.596 -14.131 4.045 -2.858 -2.252 1.065 C10 U85 12 U85 C11 CAK C 0 1 Y N N -12.228 -14.620 5.176 -1.483 -2.176 1.154 C11 U85 13 U85 C12 CAF C 0 1 Y N N -10.005 -15.920 4.192 -2.728 -2.024 -1.319 C12 U85 14 U85 C13 CAJ C 0 1 Y N N -10.661 -16.422 5.327 -1.352 -1.947 -1.242 C13 U85 15 U85 C14 CAZ C 0 1 Y N N -11.793 -15.779 5.837 -0.721 -2.019 -0.002 C14 U85 16 U85 C15 CAY C 0 1 Y N N -12.485 -16.232 6.985 0.758 -1.936 0.087 C15 U85 17 U85 C16 CAI C 0 1 Y N N -13.467 -15.407 7.560 1.520 -1.780 -1.069 C16 U85 18 U85 C17 CAE C 0 1 Y N N -14.185 -15.795 8.689 2.896 -1.703 -0.981 C17 U85 19 U85 C18 CAH C 0 1 Y N N -12.232 -17.470 7.590 1.389 -2.009 1.327 C18 U85 20 U85 C19 CAD C 0 1 Y N N -12.952 -17.856 8.726 2.765 -1.931 1.403 C19 U85 21 U85 C20 CAW C 0 1 Y N N -13.932 -17.027 9.285 3.517 -1.781 0.252 C20 U85 22 U85 C21 CAR C 0 1 N N N -14.674 -17.414 10.423 5.019 -1.697 0.343 C21 U85 23 U85 N3 N3 N 0 1 Y N N -14.053 -16.936 11.695 5.421 -0.297 0.501 N3 U85 24 U85 C22 C4 C 0 1 Y N N -13.307 -17.778 12.446 5.669 0.479 -0.607 C22 U85 25 U85 N4 N9 N 0 1 Y N N -12.985 -19.065 12.285 5.640 0.283 -1.916 N4 U85 26 U85 C23 C8 C 0 1 Y N N -12.228 -19.440 13.310 5.980 1.413 -2.525 C23 U85 27 U85 N5 N7 N 0 1 Y N N -12.075 -18.388 14.110 6.233 2.350 -1.635 N5 U85 28 U85 C24 C5 C 0 1 Y N N -12.740 -17.353 13.589 6.055 1.825 -0.411 C24 U85 29 U85 C25 C6 C 0 1 Y N N -12.905 -16.081 14.014 6.166 2.303 0.905 C25 U85 30 U85 N6 N6 N 0 1 N N N -12.306 -15.751 15.160 6.537 3.602 1.144 N6 U85 31 U85 N7 N1 N 0 1 Y N N -13.634 -15.179 13.324 5.906 1.475 1.922 N7 U85 32 U85 C26 C2 C 0 1 Y N N -14.241 -15.594 12.124 5.543 0.234 1.729 C26 U85 33 U85 H1 H1 H 0 1 N N N -5.361 -9.311 5.819 -8.544 3.171 1.675 H1 U85 34 U85 H2 H2 H 0 1 N N N -6.184 -10.826 6.323 -6.850 3.008 2.195 H2 U85 35 U85 H3 H3 H 0 1 N N N -5.064 -10.837 4.919 -7.401 4.511 1.417 H3 U85 36 U85 H4 H4 H 0 1 N N N -6.684 -7.867 4.873 -7.805 4.637 -0.813 H4 U85 37 U85 H5 H5 H 0 1 N N N -7.367 -8.320 3.275 -6.429 3.823 -1.595 H5 U85 38 U85 H6 H6 H 0 1 N N N -8.390 -8.414 4.748 -8.067 3.145 -1.747 H6 U85 39 U85 H7 H7 H 0 1 N N N -9.079 -9.697 3.016 -6.430 1.623 -2.115 H7 U85 40 U85 H8 H8 H 0 1 N N N -10.360 -11.591 2.048 -5.472 -0.640 -2.215 H8 U85 41 U85 H9 H9 H 0 1 N N N -6.372 -12.425 4.876 -6.658 1.207 2.148 H9 U85 42 U85 H10 H10 H 0 1 N N N -7.617 -14.343 3.947 -5.701 -1.046 1.910 H10 U85 43 U85 H12 H12 H 0 1 N N N -10.528 -13.949 1.630 -5.360 -2.877 0.556 H12 U85 44 U85 H13 H13 H 0 1 N N N -9.119 -15.010 1.973 -5.264 -2.704 -1.213 H13 U85 45 U85 H14 H14 H 0 1 N N N -11.973 -13.244 3.557 -3.450 -2.373 1.961 H14 U85 46 U85 H15 H15 H 0 1 N N N -13.086 -14.091 5.563 -0.999 -2.236 2.117 H15 U85 47 U85 H16 H16 H 0 1 N N N -9.124 -16.423 3.822 -3.218 -1.969 -2.280 H16 U85 48 U85 H17 H17 H 0 1 N N N -10.288 -17.313 5.811 -0.766 -1.829 -2.142 H17 U85 49 U85 H18 H18 H 0 1 N N N -13.671 -14.445 7.114 1.036 -1.719 -2.033 H18 U85 50 U85 H19 H19 H 0 1 N N N -14.938 -15.140 9.102 3.487 -1.583 -1.876 H19 U85 51 U85 H20 H20 H 0 1 N N N -11.480 -18.127 7.179 0.803 -2.125 2.226 H20 U85 52 U85 H21 H21 H 0 1 N N N -12.747 -18.814 9.181 3.255 -1.986 2.364 H21 U85 53 U85 H22 H22 H 0 1 N N N -15.687 -16.993 10.344 5.365 -2.274 1.201 H22 U85 54 U85 H23 H23 H 0 1 N N N -14.734 -18.512 10.450 5.461 -2.101 -0.568 H23 U85 55 U85 H24 H24 H 0 1 N N N -11.811 -20.424 13.466 6.041 1.545 -3.595 H24 U85 56 U85 H25 H25 H 0 1 N N N -12.496 -14.792 15.372 6.724 4.198 0.401 H25 U85 57 U85 H26 H26 H 0 1 N N N -12.654 -16.330 15.897 6.612 3.926 2.055 H26 U85 58 U85 H27 H27 H 0 1 N N N -14.837 -14.907 11.541 5.339 -0.389 2.588 H27 U85 59 # 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 U85 C8 N2 SING N N 1 U85 C8 C9 SING N N 2 U85 C5 N2 SING Y N 3 U85 C5 C4 DOUB Y N 4 U85 N2 C7 DOUB Y N 5 U85 C4 C3 SING Y N 6 U85 C9 C10 DOUB Y N 7 U85 C9 C12 SING Y N 8 U85 C7 C6 SING Y N 9 U85 C3 C6 DOUB Y N 10 U85 C3 N1 SING N N 11 U85 C10 C11 SING Y N 12 U85 C12 C13 DOUB Y N 13 U85 C2 N1 SING N N 14 U85 N1 C1 SING N N 15 U85 C11 C14 DOUB Y N 16 U85 C13 C14 SING Y N 17 U85 C14 C15 SING N N 18 U85 C15 C16 DOUB Y N 19 U85 C15 C18 SING Y N 20 U85 C16 C17 SING Y N 21 U85 C18 C19 DOUB Y N 22 U85 C17 C20 DOUB Y N 23 U85 C19 C20 SING Y N 24 U85 C20 C21 SING N N 25 U85 C21 N3 SING N N 26 U85 N3 C26 SING Y N 27 U85 N3 C22 SING Y N 28 U85 C26 N7 DOUB Y N 29 U85 N4 C22 DOUB Y N 30 U85 N4 C23 SING Y N 31 U85 C22 C24 SING Y N 32 U85 C23 N5 DOUB Y N 33 U85 N7 C25 SING Y N 34 U85 C24 C25 DOUB Y N 35 U85 C24 N5 SING Y N 36 U85 C25 N6 SING N N 37 U85 C1 H1 SING N N 38 U85 C1 H2 SING N N 39 U85 C1 H3 SING N N 40 U85 C2 H4 SING N N 41 U85 C2 H5 SING N N 42 U85 C2 H6 SING N N 43 U85 C4 H7 SING N N 44 U85 C5 H8 SING N N 45 U85 C6 H9 SING N N 46 U85 C7 H10 SING N N 47 U85 C8 H12 SING N N 48 U85 C8 H13 SING N N 49 U85 C10 H14 SING N N 50 U85 C11 H15 SING N N 51 U85 C12 H16 SING N N 52 U85 C13 H17 SING N N 53 U85 C16 H18 SING N N 54 U85 C17 H19 SING N N 55 U85 C18 H20 SING N N 56 U85 C19 H21 SING N N 57 U85 C21 H22 SING N N 58 U85 C21 H23 SING N N 59 U85 C23 H24 SING N N 60 U85 N6 H25 SING N N 61 U85 N6 H26 SING N N 62 U85 C26 H27 SING N N 63 # 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 U85 SMILES ACDLabs 12.01 "N1=C2C(N=C1)=C(N=CN2Cc5ccc(c3ccc(cc3)C[n+]4ccc(N(C)C)cc4)cc5)N" U85 InChI InChI 1.03 "InChI=1S/C26H26N7/c1-31(2)23-11-13-32(14-12-23)15-19-3-7-21(8-4-19)22-9-5-20(6-10-22)16-33-18-30-25(27)24-26(33)29-17-28-24/h3-14,17-18H,15-16,27H2,1-2H3/q+1" U85 InChIKey InChI 1.03 YZNBHTPOBJOYMF-UHFFFAOYSA-N U85 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cc[n+](Cc2ccc(cc2)c3ccc(Cn4cnc(N)c5ncnc45)cc3)cc1" U85 SMILES CACTVS 3.385 "CN(C)c1cc[n+](Cc2ccc(cc2)c3ccc(Cn4cnc(N)c5ncnc45)cc3)cc1" U85 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)c1cc[n+](cc1)Cc2ccc(cc2)c3ccc(cc3)Cn4cnc(c-5ncnc45)N" U85 SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)c1cc[n+](cc1)Cc2ccc(cc2)c3ccc(cc3)Cn4cnc(c-5ncnc45)N" # 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 U85 "SYSTEMATIC NAME" ACDLabs 12.01 "1-({4'-[(6-amino-3H-purin-3-yl)methyl]biphenyl-4-yl}methyl)-4-(dimethylamino)pyridinium" U85 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]purin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U85 "Create component" 2013-06-04 EBI U85 "Initial release" 2013-06-19 RCSB U85 "Modify descriptor" 2014-09-05 RCSB #