data_SQ9 # _chem_comp.id SQ9 _chem_comp.name "3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-20 _chem_comp.pdbx_modified_date 2013-12-13 _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 416.497 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SQ9 _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 ? _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 SQ9 N1 N1 N 0 1 Y N N -33.957 13.648 29.950 -2.879 -2.384 -0.036 N1 SQ9 1 SQ9 C2 C2 C 0 1 Y N N -33.689 14.117 28.720 -2.016 -3.388 0.055 C2 SQ9 2 SQ9 N2 N2 N 0 1 N N N -33.640 13.287 27.712 -2.503 -4.681 0.161 N2 SQ9 3 SQ9 N3 N3 N 0 1 Y N N -33.454 15.428 28.511 -0.709 -3.198 0.048 N3 SQ9 4 SQ9 C4 C4 C 0 1 Y N N -33.505 16.283 29.551 -0.203 -1.964 -0.053 C4 SQ9 5 SQ9 C5 C5 C 0 1 Y N N -33.805 15.855 30.808 -1.090 -0.877 -0.151 C5 SQ9 6 SQ9 C6 C6 C 0 1 Y N N -34.038 14.529 30.992 -2.461 -1.127 -0.139 C6 SQ9 7 SQ9 O6 O6 O 0 1 N N N -34.299 14.101 32.288 -3.350 -0.108 -0.231 O6 SQ9 8 SQ9 N7 N7 N 0 1 Y N N -33.806 16.924 31.639 -0.305 0.256 -0.242 N7 SQ9 9 SQ9 C8 C8 C 0 1 Y N N -33.524 17.986 30.856 0.997 -0.155 -0.198 C8 SQ9 10 SQ9 N9 N9 N 0 1 Y N N -33.337 17.601 29.578 1.044 -1.463 -0.087 N9 SQ9 11 SQ9 CAK CAK C 0 1 N N N -35.632 13.571 32.504 -4.736 -0.454 -0.212 CAK SQ9 12 SQ9 CAL CAL C 0 1 N N N -35.742 13.043 33.946 -5.580 0.818 -0.325 CAL SQ9 13 SQ9 CAM CAM C 0 1 Y N N -33.403 19.276 31.189 2.174 0.737 -0.265 CAM SQ9 14 SQ9 CAO CAO C 0 1 Y N N -32.005 21.280 31.035 3.112 2.925 -0.583 CAO SQ9 15 SQ9 CAP CAP C 0 1 N N N -34.938 13.966 34.898 -7.059 0.441 -0.429 CAP SQ9 16 SQ9 CAQ CAQ C 0 1 N N N -35.451 13.885 36.328 -7.903 1.712 -0.543 CAQ SQ9 17 SQ9 CAR CAR C 0 1 N N N -36.919 14.545 36.413 -7.684 2.581 0.697 CAR SQ9 18 SQ9 CAS CAS C 0 1 N N N -37.725 14.377 35.109 -6.205 2.958 0.802 CAS SQ9 19 SQ9 CAT CAT C 0 1 N N N -37.276 13.021 34.383 -5.362 1.687 0.915 CAT SQ9 20 SQ9 CAU CAU C 0 1 Y N N -32.241 19.931 30.782 2.009 2.098 -0.522 CAU SQ9 21 SQ9 CAV CAV C 0 1 Y N N -32.975 21.995 31.710 4.380 2.407 -0.390 CAV SQ9 22 SQ9 CAW CAW C 0 1 Y N N -34.154 21.378 32.129 4.550 1.058 -0.129 CAW SQ9 23 SQ9 CAX CAX C 0 1 Y N N -34.396 20.014 31.864 3.456 0.221 -0.066 CAX SQ9 24 SQ9 CAY CAY C 0 1 N N N -35.588 19.414 32.253 3.644 -1.247 0.218 CAY SQ9 25 SQ9 SAZ SAZ S 0 1 N N N -35.319 22.488 32.930 6.170 0.408 0.115 SAZ SQ9 26 SQ9 OBA OBA O 0 1 N N N -34.659 23.912 32.938 7.063 1.509 0.017 OBA SQ9 27 SQ9 NBB NBB N 0 1 N N N -35.630 22.126 34.298 6.254 -0.124 1.681 NBB SQ9 28 SQ9 OBC OBC O 0 1 N N N -36.662 22.472 32.157 6.267 -0.747 -0.707 OBC SQ9 29 SQ9 HN2 HN2 H 0 1 N N N -33.824 12.359 28.035 -3.460 -4.839 0.168 HN2 SQ9 30 SQ9 HN2A HN2A H 0 0 N N N -34.328 13.546 27.034 -1.888 -5.427 0.228 HN2A SQ9 31 SQ9 HN7 HN7 H 0 1 N N N -33.979 16.926 32.624 -0.619 1.171 -0.321 HN7 SQ9 32 SQ9 HAK HAK H 0 1 N N N -36.374 14.368 32.347 -4.959 -1.113 -1.051 HAK SQ9 33 SQ9 HAKA HAKA H 0 0 N N N -35.820 12.750 31.797 -4.971 -0.963 0.723 HAKA SQ9 34 SQ9 HAL HAL H 0 1 N N N -35.340 12.020 33.998 -5.283 1.373 -1.215 HAL SQ9 35 SQ9 HAO HAO H 0 1 N N N -31.090 21.754 30.713 2.985 3.979 -0.782 HAO SQ9 36 SQ9 HAP HAP H 0 1 N N N -33.881 13.662 34.881 -7.215 -0.179 -1.313 HAP SQ9 37 SQ9 HAPA HAPA H 0 0 N N N -35.026 15.004 34.546 -7.356 -0.114 0.461 HAPA SQ9 38 SQ9 HAQ HAQ H 0 1 N N N -35.505 12.831 36.639 -7.606 2.267 -1.433 HAQ SQ9 39 SQ9 HAQA HAQA H 0 0 N N N -34.766 14.429 36.994 -8.957 1.443 -0.617 HAQA SQ9 40 SQ9 HAR HAR H 0 1 N N N -37.473 14.065 37.233 -8.285 3.487 0.616 HAR SQ9 41 SQ9 HARA HARA H 0 0 N N N -36.810 15.619 36.623 -7.982 2.026 1.587 HARA SQ9 42 SQ9 HAS HAS H 0 1 N N N -38.799 14.331 35.344 -5.908 3.513 -0.088 HAS SQ9 43 SQ9 HASA HASA H 0 0 N N N -37.531 15.232 34.444 -6.050 3.578 1.685 HASA SQ9 44 SQ9 HAT HAT H 0 1 N N N -37.897 12.879 33.486 -5.659 1.132 1.805 HAT SQ9 45 SQ9 HATA HATA H 0 0 N N N -37.434 12.181 35.075 -4.308 1.956 0.989 HATA SQ9 46 SQ9 HAU HAU H 0 1 N N N -31.491 19.367 30.247 1.019 2.503 -0.673 HAU SQ9 47 SQ9 HAV HAV H 0 1 N N N -32.819 23.044 31.916 5.240 3.058 -0.439 HAV SQ9 48 SQ9 HAY HAY H 0 1 N N N -35.477 19.000 33.266 3.665 -1.799 -0.721 HAY SQ9 49 SQ9 HAYA HAYA H 0 0 N N N -36.394 20.163 32.249 4.584 -1.397 0.749 HAYA SQ9 50 SQ9 HAYB HAYB H 0 0 N N N -35.837 18.604 31.552 2.818 -1.607 0.833 HAYB SQ9 51 SQ9 HNBB HNBB H 0 0 N N N -36.280 22.784 34.678 5.483 -0.039 2.264 HNBB SQ9 52 SQ9 HNBA HNBA H 0 0 N N N -36.032 21.211 34.317 7.073 -0.520 2.015 HNBA SQ9 53 # 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 SQ9 N1 C2 DOUB Y N 1 SQ9 N1 C6 SING Y N 2 SQ9 C2 N2 SING N N 3 SQ9 C2 N3 SING Y N 4 SQ9 N3 C4 DOUB Y N 5 SQ9 C4 C5 SING Y N 6 SQ9 C4 N9 SING Y N 7 SQ9 C5 C6 DOUB Y N 8 SQ9 C5 N7 SING Y N 9 SQ9 C6 O6 SING N N 10 SQ9 O6 CAK SING N N 11 SQ9 N7 C8 SING Y N 12 SQ9 C8 N9 DOUB Y N 13 SQ9 C8 CAM SING N N 14 SQ9 CAK CAL SING N N 15 SQ9 CAL CAP SING N N 16 SQ9 CAL CAT SING N N 17 SQ9 CAM CAU DOUB Y N 18 SQ9 CAM CAX SING Y N 19 SQ9 CAO CAU SING Y N 20 SQ9 CAO CAV DOUB Y N 21 SQ9 CAP CAQ SING N N 22 SQ9 CAQ CAR SING N N 23 SQ9 CAR CAS SING N N 24 SQ9 CAS CAT SING N N 25 SQ9 CAV CAW SING Y N 26 SQ9 CAW CAX DOUB Y N 27 SQ9 CAW SAZ SING N N 28 SQ9 CAX CAY SING N N 29 SQ9 SAZ OBA DOUB N N 30 SQ9 SAZ NBB SING N N 31 SQ9 SAZ OBC DOUB N N 32 SQ9 N2 HN2 SING N N 33 SQ9 N2 HN2A SING N N 34 SQ9 N7 HN7 SING N N 35 SQ9 CAK HAK SING N N 36 SQ9 CAK HAKA SING N N 37 SQ9 CAL HAL SING N N 38 SQ9 CAO HAO SING N N 39 SQ9 CAP HAP SING N N 40 SQ9 CAP HAPA SING N N 41 SQ9 CAQ HAQ SING N N 42 SQ9 CAQ HAQA SING N N 43 SQ9 CAR HAR SING N N 44 SQ9 CAR HARA SING N N 45 SQ9 CAS HAS SING N N 46 SQ9 CAS HASA SING N N 47 SQ9 CAT HAT SING N N 48 SQ9 CAT HATA SING N N 49 SQ9 CAU HAU SING N N 50 SQ9 CAV HAV SING N N 51 SQ9 CAY HAY SING N N 52 SQ9 CAY HAYA SING N N 53 SQ9 CAY HAYB SING N N 54 SQ9 NBB HNBB SING N N 55 SQ9 NBB HNBA SING N N 56 # 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 SQ9 SMILES ACDLabs 12.01 "O=S(=O)(N)c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4C" SQ9 InChI InChI 1.03 "InChI=1S/C19H24N6O3S/c1-11-13(8-5-9-14(11)29(21,26)27)16-22-15-17(23-16)24-19(20)25-18(15)28-10-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H2,21,26,27)(H3,20,22,23,24,25)" SQ9 InChIKey InChI 1.03 MTASIWVJZCLGMA-UHFFFAOYSA-N SQ9 SMILES_CANONICAL CACTVS 3.385 "Cc1c(cccc1[S](N)(=O)=O)c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2" SQ9 SMILES CACTVS 3.385 "Cc1c(cccc1[S](N)(=O)=O)c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2" SQ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(cccc1S(=O)(=O)N)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N" SQ9 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(cccc1S(=O)(=O)N)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)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 SQ9 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide" SQ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SQ9 "Create component" 2013-11-20 EBI SQ9 "Initial release" 2013-12-18 RCSB #