data_Q2J # _chem_comp.id Q2J _chem_comp.name "3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 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 624.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q2J _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 6U99 _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 Q2J C8 C1 C 0 1 N N N 70.538 190.035 26.784 -2.871 0.490 -1.552 C8 Q2J 1 Q2J C5 C2 C 0 1 Y N N 71.058 194.966 23.771 3.216 -1.526 0.044 C5 Q2J 2 Q2J C6 C3 C 0 1 N N N 69.807 192.385 26.039 -0.535 1.309 -1.212 C6 Q2J 3 Q2J N1 N1 N 0 1 Y N N 66.945 192.812 27.030 0.137 3.758 0.713 N1 Q2J 4 Q2J C2 C4 C 0 1 Y N N 66.713 193.901 24.822 1.888 2.307 1.331 C2 Q2J 5 Q2J N3 N2 N 0 1 Y N N 67.517 194.171 23.765 2.315 1.067 0.984 N3 Q2J 6 Q2J C4 C5 C 0 1 Y N N 68.679 193.624 24.149 1.524 0.578 0.061 C4 Q2J 7 Q2J O2 O1 O 0 1 N N N 69.204 185.580 32.082 -10.052 -0.545 2.020 O2 Q2J 8 Q2J N2 N3 N 0 1 Y N N 68.718 193.064 25.361 0.541 1.484 -0.234 N2 Q2J 9 Q2J N4 N4 N 0 1 N N N 64.488 194.781 24.285 3.447 3.060 3.030 N4 Q2J 10 Q2J C7 C6 C 0 1 N N N 69.514 190.870 26.013 -1.747 0.673 -0.530 C7 Q2J 11 Q2J C C7 C 0 1 Y N N 65.647 193.101 27.267 0.587 4.642 1.579 C Q2J 12 Q2J C1 C8 C 0 1 Y N N 67.495 193.211 25.851 0.750 2.589 0.558 C1 Q2J 13 Q2J C10 C9 C 0 1 Y N N 70.409 186.460 28.087 -6.310 -0.939 -1.143 C10 Q2J 14 Q2J C11 C10 C 0 1 Y N N 70.491 185.426 27.159 -6.425 -2.315 -1.082 C11 Q2J 15 Q2J C12 C11 C 0 1 Y N N 69.968 184.177 27.472 -7.498 -2.890 -0.428 C12 Q2J 16 Q2J C13 C12 C 0 1 Y N N 69.368 183.955 28.710 -8.457 -2.089 0.164 C13 Q2J 17 Q2J C14 C13 C 0 1 Y N N 69.277 184.977 29.659 -8.342 -0.713 0.103 C14 Q2J 18 Q2J C15 C14 C 0 1 Y N N 69.795 186.232 29.322 -7.268 -0.138 -0.552 C15 Q2J 19 Q2J C16 C15 C 0 1 Y N N 70.452 196.105 24.322 3.208 -2.455 1.077 C16 Q2J 20 Q2J C17 C16 C 0 1 Y N N 71.262 197.125 24.823 4.401 -2.865 1.647 C17 Q2J 21 Q2J C18 C17 C 0 1 Y N N 72.701 197.002 24.781 5.608 -2.345 1.183 C18 Q2J 22 Q2J C19 C18 C 0 1 Y N N 73.317 195.893 24.259 5.611 -1.419 0.153 C19 Q2J 23 Q2J C20 C19 C 0 1 Y N N 72.551 194.849 23.735 4.420 -1.010 -0.416 C20 Q2J 24 Q2J C21 C20 C 0 1 N N N 72.177 199.029 25.675 6.010 -3.458 3.078 C21 Q2J 25 Q2J C3 C21 C 0 1 Y N N 65.300 194.154 25.164 2.330 3.282 2.241 C3 Q2J 26 Q2J C9 C22 C 0 1 N N N 70.977 187.829 27.725 -5.136 -0.312 -1.850 C9 Q2J 27 Q2J I I1 I 0 1 N N N 73.614 193.184 22.937 4.431 0.391 -1.974 I Q2J 28 Q2J N N5 N 0 1 Y N N 64.864 193.743 26.375 1.653 4.422 2.327 N Q2J 29 Q2J N5 N6 N 0 1 N N N 70.022 188.652 26.943 -4.035 -0.121 -0.897 N5 Q2J 30 Q2J O O2 O 0 1 N N N 70.940 198.321 25.406 4.665 -3.748 2.654 O Q2J 31 Q2J O1 O3 O 0 1 N N N 73.249 198.135 25.328 6.627 -2.903 1.901 O1 Q2J 32 Q2J O3 O4 O 0 1 N N N 68.770 183.354 31.514 -10.645 0.245 -0.062 O3 Q2J 33 Q2J S S1 S 0 1 N N N 70.083 193.717 23.121 1.698 -1.008 -0.686 S Q2J 34 Q2J S1 S2 S 0 1 N N N 68.599 184.721 31.108 -9.563 0.308 0.858 S1 Q2J 35 Q2J H81 H1 H 0 1 N N N 71.487 190.012 26.228 -3.151 1.461 -1.961 H81 Q2J 36 Q2J H82 H2 H 0 1 N N N 70.705 190.481 27.775 -2.526 -0.158 -2.359 H82 Q2J 37 Q2J H62 H3 H 0 1 N N N 70.755 192.591 25.521 -0.816 2.280 -1.621 H62 Q2J 38 Q2J H61 H4 H 0 1 N N N 69.874 192.734 27.080 -0.191 0.661 -2.019 H61 Q2J 39 Q2J H1 H5 H 0 1 N N N 69.582 185.054 32.777 -10.741 -0.126 2.553 H1 Q2J 40 Q2J HN41 H6 H 0 0 N N N 63.574 194.871 24.681 3.934 2.224 2.958 HN41 Q2J 41 Q2J HN42 H7 H 0 0 N N N 64.854 195.689 24.082 3.743 3.740 3.655 HN42 Q2J 42 Q2J H71 H8 H 0 1 N N N 68.522 190.700 26.457 -2.092 1.321 0.276 H71 Q2J 43 Q2J H72 H9 H 0 1 N N N 69.510 190.535 24.965 -1.467 -0.298 -0.121 H72 Q2J 44 Q2J H H10 H 0 1 N N N 65.217 192.805 28.212 0.066 5.582 1.681 H Q2J 45 Q2J H11 H11 H 0 1 N N N 70.959 185.593 26.200 -5.676 -2.941 -1.544 H11 Q2J 46 Q2J H12 H12 H 0 1 N N N 70.027 183.374 26.752 -7.589 -3.965 -0.380 H12 Q2J 47 Q2J H13 H13 H 0 1 N N N 68.967 182.979 28.940 -9.296 -2.538 0.674 H13 Q2J 48 Q2J H15 H14 H 0 1 N N N 69.719 187.043 30.032 -7.179 0.937 -0.600 H15 Q2J 49 Q2J H16 H15 H 0 1 N N N 69.376 196.191 24.358 2.272 -2.856 1.436 H16 Q2J 50 Q2J H19 H16 H 0 1 N N N 74.395 195.827 24.253 6.547 -1.016 -0.206 H19 Q2J 51 Q2J H212 H17 H 0 0 N N N 72.237 199.297 26.740 6.008 -2.729 3.888 H212 Q2J 52 Q2J H211 H18 H 0 0 N N N 72.232 199.942 25.064 6.520 -4.371 3.386 H211 Q2J 53 Q2J H91 H19 H 0 1 N N N 71.890 187.686 27.128 -4.807 -0.965 -2.659 H91 Q2J 54 Q2J H92 H20 H 0 1 N N N 71.226 188.364 28.653 -5.432 0.654 -2.261 H92 Q2J 55 Q2J HN5 H21 H 0 1 N N N 69.144 188.681 27.421 -3.785 -0.992 -0.454 HN5 Q2J 56 # # 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 Q2J I C20 SING N N 1 Q2J S C5 SING N N 2 Q2J S C4 SING N N 3 Q2J C20 C5 DOUB Y N 4 Q2J C20 C19 SING Y N 5 Q2J N3 C4 DOUB Y N 6 Q2J N3 C2 SING Y N 7 Q2J C5 C16 SING Y N 8 Q2J C4 N2 SING Y N 9 Q2J C19 C18 DOUB Y N 10 Q2J N4 C3 SING N N 11 Q2J C16 C17 DOUB Y N 12 Q2J C18 C17 SING Y N 13 Q2J C18 O1 SING N N 14 Q2J C2 C3 DOUB Y N 15 Q2J C2 C1 SING Y N 16 Q2J C17 O SING N N 17 Q2J C3 N SING Y N 18 Q2J O1 C21 SING N N 19 Q2J N2 C1 SING Y N 20 Q2J N2 C6 SING N N 21 Q2J O C21 SING N N 22 Q2J C1 N1 DOUB Y N 23 Q2J C7 C6 SING N N 24 Q2J C7 C8 SING N N 25 Q2J N C DOUB Y N 26 Q2J C8 N5 SING N N 27 Q2J N5 C9 SING N N 28 Q2J N1 C SING Y N 29 Q2J C11 C12 DOUB Y N 30 Q2J C11 C10 SING Y N 31 Q2J C12 C13 SING Y N 32 Q2J C9 C10 SING N N 33 Q2J C10 C15 DOUB Y N 34 Q2J C13 C14 DOUB Y N 35 Q2J C15 C14 SING Y N 36 Q2J C14 S1 SING N N 37 Q2J S1 O3 DOUB N N 38 Q2J S1 O2 SING N N 39 Q2J C8 H81 SING N N 40 Q2J C8 H82 SING N N 41 Q2J C6 H62 SING N N 42 Q2J C6 H61 SING N N 43 Q2J O2 H1 SING N N 44 Q2J N4 HN41 SING N N 45 Q2J N4 HN42 SING N N 46 Q2J C7 H71 SING N N 47 Q2J C7 H72 SING N N 48 Q2J C H SING N N 49 Q2J C11 H11 SING N N 50 Q2J C12 H12 SING N N 51 Q2J C13 H13 SING N N 52 Q2J C15 H15 SING N N 53 Q2J C16 H16 SING N N 54 Q2J C19 H19 SING N N 55 Q2J C21 H212 SING N N 56 Q2J C21 H211 SING N N 57 Q2J C9 H91 SING N N 58 Q2J C9 H92 SING N N 59 Q2J N5 HN5 SING N N 60 # # 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 Q2J SMILES ACDLabs 12.01 "C(NCc1cc(ccc1)S(O)=O)CCn3c(nc2c(N)ncnc23)Sc5cc4OCOc4cc5I" Q2J InChI InChI 1.03 "InChI=1S/C22H21IN6O4S2/c23-15-8-16-17(33-12-32-16)9-18(15)34-22-28-19-20(24)26-11-27-21(19)29(22)6-2-5-25-10-13-3-1-4-14(7-13)35(30)31/h1,3-4,7-9,11,25H,2,5-6,10,12H2,(H,30,31)(H2,24,26,27)" Q2J InChIKey InChI 1.03 VMPXUKCASNDBMB-UHFFFAOYSA-N Q2J SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(CCCNCc3cccc(c3)[S](O)=O)c(Sc4cc5OCOc5cc4I)nc12" Q2J SMILES CACTVS 3.385 "Nc1ncnc2n(CCCNCc3cccc(c3)[S](O)=O)c(Sc4cc5OCOc5cc4I)nc12" Q2J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)O)CNCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5" Q2J SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)O)CNCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5" # # 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 Q2J "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid" Q2J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[[3-[6-azanyl-8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]methyl]benzenesulfinic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q2J "Create component" 2019-09-10 RCSB Q2J "Initial release" 2020-02-19 RCSB ##