data_Q2D # _chem_comp.id Q2D _chem_comp.name "3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H24 F I N6 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-10 _chem_comp.pdbx_modified_date 2020-02-14 _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 682.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q2D _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 6U98 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 Q2D C1 C1 C 0 1 Y N N 0.826 10.048 25.765 1.528 -2.800 -0.788 C1 Q2D 1 Q2D C2 C2 C 0 1 Y N N -0.014 10.735 24.780 2.625 -2.274 -1.491 C2 Q2D 2 Q2D C3 C3 C 0 1 Y N N -1.432 10.918 25.125 3.254 -3.089 -2.445 C3 Q2D 3 Q2D C4 C4 C 0 1 Y N N 1.930 10.571 24.044 1.933 -0.731 -0.120 C4 Q2D 4 Q2D C7 C5 C 0 1 Y N N 4.470 14.075 24.761 4.217 3.259 -1.345 C7 Q2D 5 Q2D C9 C6 C 0 1 Y N N 6.541 12.849 24.163 5.620 1.923 0.081 C9 Q2D 6 Q2D C10 C7 C 0 1 Y N N 5.769 11.812 23.620 4.502 1.279 0.578 C10 Q2D 7 Q2D C11 C8 C 0 1 N N N 5.358 15.994 25.621 5.736 4.222 -2.669 C11 Q2D 8 Q2D C12 C9 C 0 1 N N N 3.235 9.390 25.865 -0.004 -1.894 1.016 C12 Q2D 9 Q2D C13 C10 C 0 1 N N R 3.547 7.997 25.317 -1.288 -1.423 0.330 C13 Q2D 10 Q2D C14 C11 C 0 1 N N N 2.542 6.979 25.848 -1.166 0.063 -0.017 C14 Q2D 11 Q2D N N1 N 0 1 Y N N -1.832 10.458 26.334 2.785 -4.317 -2.638 N Q2D 12 Q2D C C12 C 0 1 Y N N -0.999 9.844 27.195 1.750 -4.769 -1.954 C Q2D 13 Q2D O O1 O 0 1 N N N 4.121 15.251 25.376 4.352 4.248 -2.277 O Q2D 14 Q2D C15 C13 C 0 1 N N N 2.937 5.577 25.389 -2.477 0.540 -0.649 C15 Q2D 15 Q2D C16 C14 C 0 1 N N N 4.337 5.244 25.892 -3.631 0.280 0.323 C16 Q2D 16 Q2D C17 C15 C 0 1 N N N 4.988 7.587 25.681 -2.475 -1.627 1.273 C17 Q2D 17 Q2D C18 C16 C 0 1 N N N 6.658 5.895 25.894 -4.885 -1.462 1.442 C18 Q2D 18 Q2D C19 C17 C 0 1 Y N N 7.254 4.567 25.462 -6.135 -1.192 0.645 C19 Q2D 19 Q2D C20 C18 C 0 1 Y N N 7.048 3.423 26.232 -6.695 -2.195 -0.123 C20 Q2D 20 Q2D C21 C19 C 0 1 Y N N 7.599 2.203 25.848 -7.841 -1.947 -0.855 C21 Q2D 21 Q2D C22 C20 C 0 1 Y N N 8.371 2.123 24.694 -8.427 -0.696 -0.819 C22 Q2D 22 Q2D C23 C21 C 0 1 Y N N 8.590 3.264 23.928 -7.866 0.308 -0.050 C23 Q2D 23 Q2D C24 C22 C 0 1 Y N N 8.033 4.483 24.311 -6.724 0.058 0.686 C24 Q2D 24 Q2D C5 C23 C 0 1 Y N N 4.274 11.940 23.680 3.239 1.620 0.112 C5 Q2D 25 Q2D C6 C24 C 0 1 Y N N 3.666 13.064 24.251 3.098 2.611 -0.851 C6 Q2D 26 Q2D C8 C25 C 0 1 Y N N 5.915 13.951 24.715 5.484 2.912 -0.879 C8 Q2D 27 Q2D F F1 F 0 1 N N N 10.098 4.542 22.261 -7.956 2.779 -1.173 F Q2D 28 Q2D I I1 I 0 1 N N N 6.764 10.120 22.759 4.713 -0.215 2.030 I Q2D 29 Q2D N1 N2 N 0 1 Y N N 0.308 9.641 26.943 1.129 -4.040 -1.049 N1 Q2D 30 Q2D N2 N3 N 0 1 Y N N 2.047 9.979 25.237 1.113 -1.810 0.072 N2 Q2D 31 Q2D N3 N4 N 0 1 Y N N 0.722 11.058 23.711 2.823 -1.010 -1.041 N3 Q2D 32 Q2D N4 N5 N 0 1 N N N -2.306 11.523 24.282 4.340 -2.623 -3.169 N4 Q2D 33 Q2D N5 N6 N 0 1 N N N 5.319 6.186 25.338 -3.705 -1.156 0.623 N5 Q2D 34 Q2D O1 O2 O 0 1 N N N 6.432 15.087 25.291 6.411 3.684 -1.520 O1 Q2D 35 Q2D O2 O3 O 0 1 N N N 8.651 2.732 21.506 -9.980 1.714 -0.355 O2 Q2D 36 Q2D O3 O4 O 0 1 N N N 10.533 2.205 22.803 -8.210 2.497 1.226 O3 Q2D 37 Q2D S S1 S 0 1 N N N 3.317 10.712 22.998 1.814 0.799 0.746 S Q2D 38 Q2D S1 S2 S 0 1 N N N 9.476 3.162 22.601 -8.618 1.901 0.002 S1 Q2D 39 Q2D H9 H1 H 0 1 N N N 7.619 12.787 24.150 6.602 1.654 0.442 H9 Q2D 40 Q2D H111 H2 H 0 0 N N N 5.421 16.295 26.677 5.878 3.567 -3.529 H111 Q2D 41 Q2D H112 H3 H 0 0 N N N 5.401 16.888 24.982 6.090 5.228 -2.893 H112 Q2D 42 Q2D H121 H4 H 0 0 N N N 4.097 10.046 25.677 0.201 -1.259 1.878 H121 Q2D 43 Q2D H122 H5 H 0 0 N N N 3.062 9.314 26.949 -0.125 -2.926 1.345 H122 Q2D 44 Q2D H13 H6 H 0 1 N N N 3.464 8.028 24.221 -1.445 -1.998 -0.583 H13 Q2D 45 Q2D H142 H7 H 0 0 N N N 2.532 7.014 26.947 -0.971 0.634 0.891 H142 Q2D 46 Q2D H141 H8 H 0 0 N N N 1.540 7.220 25.464 -0.348 0.207 -0.722 H141 Q2D 47 Q2D H H9 H 0 1 N N N -1.399 9.497 28.136 1.401 -5.773 -2.142 H Q2D 48 Q2D H151 H10 H 0 0 N N N 2.221 4.846 25.792 -2.413 1.608 -0.859 H151 Q2D 49 Q2D H152 H11 H 0 0 N N N 2.924 5.536 24.290 -2.653 -0.004 -1.577 H152 Q2D 50 Q2D H162 H12 H 0 0 N N N 4.600 4.222 25.581 -3.461 0.835 1.245 H162 Q2D 51 Q2D H161 H13 H 0 0 N N N 4.352 5.309 26.990 -4.567 0.605 -0.130 H161 Q2D 52 Q2D H172 H14 H 0 0 N N N 5.683 8.249 25.142 -2.573 -2.687 1.510 H172 Q2D 53 Q2D H171 H15 H 0 0 N N N 5.122 7.719 26.765 -2.311 -1.063 2.191 H171 Q2D 54 Q2D H181 H16 H 0 0 N N N 7.342 6.696 25.576 -4.880 -0.836 2.334 H181 Q2D 55 Q2D H182 H17 H 0 0 N N N 6.580 5.894 26.991 -4.861 -2.512 1.736 H182 Q2D 56 Q2D H20 H18 H 0 1 N N N 6.456 3.483 27.133 -6.237 -3.173 -0.152 H20 Q2D 57 Q2D H21 H19 H 0 1 N N N 7.427 1.320 26.446 -8.278 -2.731 -1.456 H21 Q2D 58 Q2D H22 H20 H 0 1 N N N 8.799 1.178 24.393 -9.322 -0.501 -1.391 H22 Q2D 59 Q2D H24 H21 H 0 1 N N N 8.206 5.365 23.713 -6.286 0.842 1.287 H24 Q2D 60 Q2D H6 H22 H 0 1 N N N 2.590 13.144 24.294 2.116 2.876 -1.214 H6 Q2D 61 Q2D HN42 H23 H 0 0 N N N -3.212 11.551 24.704 4.674 -1.725 -3.020 HN42 Q2D 62 Q2D HN41 H24 H 0 0 N N N -1.997 12.455 24.094 4.767 -3.196 -3.826 HN41 Q2D 63 # # 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 Q2D O2 S1 DOUB N N 1 Q2D F S1 SING N N 2 Q2D S1 O3 DOUB N N 3 Q2D S1 C23 SING N N 4 Q2D I C10 SING N N 5 Q2D S C5 SING N N 6 Q2D S C4 SING N N 7 Q2D C10 C5 DOUB Y N 8 Q2D C10 C9 SING Y N 9 Q2D C5 C6 SING Y N 10 Q2D N3 C4 DOUB Y N 11 Q2D N3 C2 SING Y N 12 Q2D C23 C24 DOUB Y N 13 Q2D C23 C22 SING Y N 14 Q2D C4 N2 SING Y N 15 Q2D C9 C8 DOUB Y N 16 Q2D C6 C7 DOUB Y N 17 Q2D N4 C3 SING N N 18 Q2D C24 C19 SING Y N 19 Q2D C22 C21 DOUB Y N 20 Q2D C8 C7 SING Y N 21 Q2D C8 O1 SING N N 22 Q2D C7 O SING N N 23 Q2D C2 C3 DOUB Y N 24 Q2D C2 C1 SING Y N 25 Q2D C3 N SING Y N 26 Q2D N2 C1 SING Y N 27 Q2D N2 C12 SING N N 28 Q2D O1 C11 SING N N 29 Q2D C13 C17 SING N N 30 Q2D C13 C14 SING N N 31 Q2D C13 C12 SING N N 32 Q2D N5 C17 SING N N 33 Q2D N5 C16 SING N N 34 Q2D N5 C18 SING N N 35 Q2D O C11 SING N N 36 Q2D C15 C14 SING N N 37 Q2D C15 C16 SING N N 38 Q2D C19 C18 SING N N 39 Q2D C19 C20 DOUB Y N 40 Q2D C1 N1 DOUB Y N 41 Q2D C21 C20 SING Y N 42 Q2D N C DOUB Y N 43 Q2D N1 C SING Y N 44 Q2D C9 H9 SING N N 45 Q2D C11 H111 SING N N 46 Q2D C11 H112 SING N N 47 Q2D C12 H121 SING N N 48 Q2D C12 H122 SING N N 49 Q2D C13 H13 SING N N 50 Q2D C14 H142 SING N N 51 Q2D C14 H141 SING N N 52 Q2D C H SING N N 53 Q2D C15 H151 SING N N 54 Q2D C15 H152 SING N N 55 Q2D C16 H162 SING N N 56 Q2D C16 H161 SING N N 57 Q2D C17 H172 SING N N 58 Q2D C17 H171 SING N N 59 Q2D C18 H181 SING N N 60 Q2D C18 H182 SING N N 61 Q2D C20 H20 SING N N 62 Q2D C21 H21 SING N N 63 Q2D C22 H22 SING N N 64 Q2D C24 H24 SING N N 65 Q2D C6 H6 SING N N 66 Q2D N4 HN42 SING N N 67 Q2D N4 HN41 SING N N 68 # # 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 Q2D SMILES ACDLabs 12.01 "c12ncnc(c1nc(n2CC3CN(CCC3)Cc4cccc(c4)S(F)(=O)=O)Sc6c(cc5c(OCO5)c6)I)N" Q2D InChI InChI 1.03 "InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m1/s1" Q2D InChIKey InChI 1.03 GWFJRSCGJINASO-MRXNPFEDSA-N Q2D SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(C[C@@H]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12" Q2D SMILES CACTVS 3.385 "Nc1ncnc2n(C[CH]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12" Q2D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)CN2CCC[C@H](C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6" Q2D SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)CN2CCCC(C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6" # # 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 Q2D "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride" Q2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[[(3~{R})-3-[[6-azanyl-8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q2D "Create component" 2019-09-10 RCSB Q2D "Initial release" 2020-02-19 RCSB ##