data_Q2A # _chem_comp.id Q2A _chem_comp.name "3-{[(3S)-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 Q2A _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 6U9A _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 Q2A C12 C1 C 0 1 N N N 3.150 9.689 26.038 0.052 2.093 -1.077 C12 Q2A 1 Q2A C13 C2 C 0 1 N N S 3.206 8.167 25.867 -1.258 1.816 -0.336 C13 Q2A 2 Q2A C14 C3 C 0 1 N N N 3.333 7.763 24.407 -1.469 2.880 0.745 C14 Q2A 3 Q2A C15 C4 C 0 1 N N N 3.586 6.249 24.308 -2.809 2.632 1.441 C15 Q2A 4 Q2A C17 C5 C 0 1 N N N 4.433 7.631 26.644 -2.425 1.863 -1.325 C17 Q2A 5 Q2A C18 C6 C 0 1 N N N 5.811 5.730 27.320 -4.811 1.520 -1.548 C18 Q2A 6 Q2A C19 C7 C 0 1 Y N N 5.618 5.923 28.816 -6.031 1.023 -0.817 C19 Q2A 7 Q2A C20 C8 C 0 1 Y N N 6.270 6.974 29.449 -6.899 1.925 -0.230 C20 Q2A 8 Q2A N1 N1 N 0 1 Y N N 0.253 9.887 27.072 1.493 4.203 0.828 N1 Q2A 9 Q2A C5 C9 C 0 1 Y N N 4.174 12.388 23.836 2.883 -1.726 -0.038 C5 Q2A 10 Q2A C6 C10 C 0 1 Y N N 3.568 13.573 24.366 2.658 -2.636 0.987 C6 Q2A 11 Q2A C7 C11 C 0 1 Y N N 4.348 14.581 24.900 3.709 -3.384 1.490 C7 Q2A 12 Q2A C9 C12 C 0 1 Y N N 6.399 13.318 24.407 5.210 -2.314 -0.056 C9 Q2A 13 Q2A O2 O1 O 0 1 N N N 2.707 3.587 31.086 -8.521 -2.849 -1.089 O2 Q2A 14 Q2A S1 S1 S 0 1 N N N 3.611 4.420 31.830 -7.725 -2.518 0.041 S1 Q2A 15 Q2A O1 O2 O 0 1 N N N 6.269 15.587 25.479 5.840 -4.066 1.626 O1 Q2A 16 Q2A C21 C13 C 0 1 Y N N 6.088 7.191 30.808 -8.019 1.469 0.441 C21 Q2A 17 Q2A O3 O3 O 0 1 N N N 3.057 5.080 32.983 -6.479 -3.140 0.323 O3 Q2A 18 Q2A C11 C14 C 0 1 N N N 5.200 16.512 25.747 5.147 -4.445 2.830 C11 Q2A 19 Q2A C10 C15 C 0 1 Y N N 5.672 12.257 23.845 4.161 -1.567 -0.558 C10 Q2A 20 Q2A C8 C16 C 0 1 Y N N 5.789 14.466 24.888 4.990 -3.223 0.967 C8 Q2A 21 Q2A C1 C17 C 0 1 Y N N 0.757 10.352 25.916 1.735 2.911 0.633 C1 Q2A 22 Q2A C23 C18 C 0 1 Y N N 4.578 5.337 30.934 -7.405 -0.789 -0.066 C23 Q2A 23 Q2A C3 C19 C 0 1 Y N N -1.507 11.202 25.307 3.527 3.084 2.235 C3 Q2A 24 Q2A C24 C20 C 0 1 Y N N 4.758 5.116 29.562 -6.285 -0.333 -0.737 C24 Q2A 25 Q2A C4 C21 C 0 1 Y N N 1.852 10.940 24.215 1.871 0.774 0.083 C4 Q2A 26 Q2A C16 C22 C 0 1 N N N 4.795 5.811 25.132 -3.931 2.655 0.400 C16 Q2A 27 Q2A N N2 N 0 1 Y N N -1.879 10.715 26.499 3.212 4.369 2.364 N Q2A 28 Q2A C C23 C 0 1 Y N N -1.040 10.092 27.332 2.220 4.902 1.674 C Q2A 29 Q2A O O4 O 0 1 N N N 3.989 15.769 25.465 3.756 -4.327 2.476 O Q2A 30 Q2A C2 C24 C 0 1 Y N N -0.083 11.057 24.943 2.780 2.298 1.343 C2 Q2A 31 Q2A C22 C25 C 0 1 Y N N 5.252 6.382 31.548 -8.270 0.113 0.525 C22 Q2A 32 Q2A F F1 F 0 1 N N N 4.555 3.386 32.498 -8.653 -2.751 1.336 F Q2A 33 Q2A I I1 I 0 1 N N N 6.743 10.549 23.082 4.499 -0.196 -2.105 I Q2A 34 Q2A N2 N3 N 0 1 Y N N 1.981 10.319 25.404 1.178 1.930 -0.154 N2 Q2A 35 Q2A N3 N4 N 0 1 Y N N 0.655 11.419 23.888 2.813 0.995 0.966 N3 Q2A 36 Q2A N4 N5 N 0 1 N N N -2.318 11.838 24.470 4.569 2.534 2.963 N4 Q2A 37 Q2A N5 N6 N 0 1 N N N 4.619 6.169 26.547 -3.684 1.619 -0.610 N5 Q2A 38 Q2A S S2 S 0 1 N N N 3.220 11.144 23.142 1.545 -0.779 -0.684 S Q2A 39 Q2A H121 H1 H 0 0 N N N 4.059 10.121 25.594 0.155 1.391 -1.904 H121 Q2A 40 Q2A H122 H2 H 0 0 N N N 3.124 9.916 27.114 0.042 3.112 -1.463 H122 Q2A 41 Q2A H13 H3 H 0 1 N N N 2.293 7.722 26.290 -1.213 0.831 0.127 H13 Q2A 42 Q2A H142 H4 H 0 0 N N N 4.174 8.305 23.950 -0.662 2.821 1.476 H142 Q2A 43 Q2A H141 H5 H 0 0 N N N 2.403 8.014 23.876 -1.473 3.869 0.287 H141 Q2A 44 Q2A H151 H6 H 0 0 N N N 2.696 5.716 24.674 -2.789 1.659 1.933 H151 Q2A 45 Q2A H152 H7 H 0 0 N N N 3.762 5.987 23.254 -2.985 3.411 2.183 H152 Q2A 46 Q2A H172 H8 H 0 0 N N N 5.334 8.121 26.246 -2.460 2.845 -1.798 H172 Q2A 47 Q2A H171 H9 H 0 0 N N N 4.311 7.894 27.705 -2.285 1.097 -2.088 H171 Q2A 48 Q2A H182 H10 H 0 0 N N N 5.992 4.664 27.119 -4.558 0.823 -2.348 H182 Q2A 49 Q2A H181 H11 H 0 0 N N N 6.682 6.318 26.995 -5.017 2.502 -1.974 H181 Q2A 50 Q2A H20 H12 H 0 1 N N N 6.920 7.624 28.882 -6.703 2.985 -0.296 H20 Q2A 51 Q2A H6 H13 H 0 1 N N N 2.493 13.679 24.348 1.665 -2.760 1.392 H6 Q2A 52 Q2A H9 H14 H 0 1 N N N 7.474 13.237 24.467 6.204 -2.189 -0.461 H9 Q2A 53 Q2A H21 H15 H 0 1 N N N 6.608 8.004 31.292 -8.697 2.173 0.900 H21 Q2A 54 Q2A H112 H16 H 0 0 N N N 5.276 17.392 25.092 5.387 -5.473 3.102 H112 Q2A 55 Q2A H111 H17 H 0 0 N N N 5.221 16.834 26.798 5.396 -3.766 3.645 H111 Q2A 56 Q2A H24 H18 H 0 1 N N N 4.225 4.312 29.076 -5.609 -1.037 -1.199 H24 Q2A 57 Q2A H161 H19 H 0 0 N N N 4.913 4.721 25.048 -4.886 2.464 0.891 H161 Q2A 58 Q2A H162 H20 H 0 0 N N N 5.696 6.308 24.743 -3.959 3.633 -0.081 H162 Q2A 59 Q2A H H21 H 0 1 N N N -1.432 9.733 28.272 1.997 5.950 1.809 H Q2A 60 Q2A H22 H22 H 0 1 N N N 5.122 6.562 32.605 -9.145 -0.243 1.050 H22 Q2A 61 Q2A HN41 H23 H 0 0 N N N -3.234 11.892 24.869 5.079 3.087 3.575 HN41 Q2A 62 Q2A HN42 H24 H 0 0 N N N -1.971 12.761 24.307 4.790 1.595 2.860 HN42 Q2A 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 Q2A I C10 SING N N 1 Q2A S C5 SING N N 2 Q2A S C4 SING N N 3 Q2A C5 C10 DOUB Y N 4 Q2A C5 C6 SING Y N 5 Q2A C10 C9 SING Y N 6 Q2A N3 C4 DOUB Y N 7 Q2A N3 C2 SING Y N 8 Q2A C4 N2 SING Y N 9 Q2A C15 C14 SING N N 10 Q2A C15 C16 SING N N 11 Q2A C6 C7 DOUB Y N 12 Q2A C14 C13 SING N N 13 Q2A C9 C8 DOUB Y N 14 Q2A N4 C3 SING N N 15 Q2A C8 C7 SING Y N 16 Q2A C8 O1 SING N N 17 Q2A C7 O SING N N 18 Q2A C2 C3 DOUB Y N 19 Q2A C2 C1 SING Y N 20 Q2A C16 N5 SING N N 21 Q2A C3 N SING Y N 22 Q2A N2 C1 SING Y N 23 Q2A N2 C12 SING N N 24 Q2A O C11 SING N N 25 Q2A O1 C11 SING N N 26 Q2A C13 C12 SING N N 27 Q2A C13 C17 SING N N 28 Q2A C1 N1 DOUB Y N 29 Q2A N C DOUB Y N 30 Q2A N5 C17 SING N N 31 Q2A N5 C18 SING N N 32 Q2A N1 C SING Y N 33 Q2A C18 C19 SING N N 34 Q2A C19 C20 DOUB Y N 35 Q2A C19 C24 SING Y N 36 Q2A C20 C21 SING Y N 37 Q2A C24 C23 DOUB Y N 38 Q2A C21 C22 DOUB Y N 39 Q2A C23 C22 SING Y N 40 Q2A C23 S1 SING N N 41 Q2A O2 S1 DOUB N N 42 Q2A S1 F SING N N 43 Q2A S1 O3 DOUB N N 44 Q2A C12 H121 SING N N 45 Q2A C12 H122 SING N N 46 Q2A C13 H13 SING N N 47 Q2A C14 H142 SING N N 48 Q2A C14 H141 SING N N 49 Q2A C15 H151 SING N N 50 Q2A C15 H152 SING N N 51 Q2A C17 H172 SING N N 52 Q2A C17 H171 SING N N 53 Q2A C18 H182 SING N N 54 Q2A C18 H181 SING N N 55 Q2A C20 H20 SING N N 56 Q2A C6 H6 SING N N 57 Q2A C9 H9 SING N N 58 Q2A C21 H21 SING N N 59 Q2A C11 H112 SING N N 60 Q2A C11 H111 SING N N 61 Q2A C24 H24 SING N N 62 Q2A C16 H161 SING N N 63 Q2A C16 H162 SING N N 64 Q2A C H SING N N 65 Q2A C22 H22 SING N N 66 Q2A N4 HN41 SING N N 67 Q2A N4 HN42 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 Q2A SMILES ACDLabs 12.01 "C(C2CN(Cc1cccc(S(=O)(F)=O)c1)CCC2)n4c3ncnc(c3nc4Sc5c(cc6c(c5)OCO6)I)N" Q2A 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-/m0/s1" Q2A InChIKey InChI 1.03 GWFJRSCGJINASO-INIZCTEOSA-N Q2A SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(C[C@H]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12" Q2A SMILES CACTVS 3.385 "Nc1ncnc2n(C[CH]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12" Q2A 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" Q2A 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 Q2A "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(3S)-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" Q2A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[[(3~{S})-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 Q2A "Create component" 2019-09-10 RCSB Q2A "Initial release" 2020-02-19 RCSB ##