data_55S # _chem_comp.id 55S _chem_comp.name "6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-30 _chem_comp.pdbx_modified_date 2015-09-11 _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 415.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 55S _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 5CYI _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 55S C4 C1 C 0 1 Y N N 5.913 41.783 47.741 1.666 3.160 0.533 C4 55S 1 55S C14 C2 C 0 1 N N N 1.637 46.144 53.905 -2.009 -5.203 -0.697 C14 55S 2 55S C5 C3 C 0 1 Y N N 6.311 42.345 48.957 0.574 2.570 -0.091 C5 55S 3 55S C6 C4 C 0 1 Y N N 7.859 44.073 49.921 -1.829 2.401 0.021 C6 55S 4 55S C11 C5 C 0 1 N N N 4.856 46.126 51.789 -1.301 -1.562 0.333 C11 55S 5 55S C7 C6 C 0 1 Y N N 9.466 45.276 50.933 -4.128 2.283 0.018 C7 55S 6 55S C8 C7 C 0 1 Y N N 10.442 46.733 52.172 -6.150 1.402 0.075 C8 55S 7 55S C9 C8 C 0 1 Y N N 8.533 45.996 51.658 -4.044 0.884 0.128 C9 55S 8 55S C10 C9 C 0 1 Y N N 7.199 45.669 51.447 -2.770 0.296 0.180 C10 55S 9 55S C12 C10 C 0 1 N N N 3.981 46.414 52.973 -1.346 -3.087 0.452 C12 55S 10 55S C13 C11 C 0 1 N N N 2.551 45.935 52.696 -1.964 -3.679 -0.816 C13 55S 11 55S N1 N1 N 0 1 Y N N 9.176 44.291 50.076 -3.009 2.996 -0.032 N1 55S 12 55S N2 N2 N 0 1 Y N N 10.667 45.746 51.289 -5.467 2.580 -0.013 N2 55S 13 55S C3 C12 C 0 1 Y N N 4.727 41.075 47.659 2.907 2.558 0.465 C3 55S 14 55S N3 N3 N 0 1 Y N N 9.159 46.889 52.430 -5.313 0.409 0.157 N3 55S 15 55S O1 O1 O 0 1 N N N 2.324 39.197 49.885 5.565 1.680 -0.155 O1 55S 16 55S S S1 S 0 1 N N N 2.427 39.997 48.693 4.649 0.605 -0.309 S 55S 17 55S O O2 O 0 1 N N N 2.380 39.334 47.416 4.607 -0.156 -1.508 O 55S 18 55S C1 C13 C 0 1 N N N 1.151 41.239 48.738 4.702 -0.488 1.138 C1 55S 19 55S C C14 C 0 1 N N N -0.029 40.973 49.631 6.047 -1.218 1.176 C 55S 20 55S C2 C15 C 0 1 Y N N 3.931 40.928 48.784 3.064 1.370 -0.224 C2 55S 21 55S C19 C16 C 0 1 Y N N 4.318 41.479 49.995 1.979 0.779 -0.846 C19 55S 22 55S C18 C17 C 0 1 Y N N 5.499 42.185 50.086 0.734 1.373 -0.777 C18 55S 23 55S N N4 N 0 1 N N N 7.541 43.099 49.059 -0.683 3.179 -0.028 N 55S 24 55S N4 N5 N 0 1 Y N N 6.877 44.726 50.572 -1.705 1.083 0.124 N4 55S 25 55S O2 O3 O 0 1 N N N 6.235 46.386 52.135 -2.633 -1.048 0.286 O2 55S 26 55S C17 C18 C 0 1 N N N 4.532 45.772 54.244 0.074 -3.627 0.628 C17 55S 27 55S C16 C19 C 0 1 N N N 3.612 46.000 55.434 0.029 -5.152 0.747 C16 55S 28 55S C15 C20 C 0 1 N N N 2.208 45.488 55.144 -0.589 -5.744 -0.521 C15 55S 29 55S H1 H1 H 0 1 N N N 6.532 41.901 46.864 1.545 4.091 1.067 H1 55S 30 55S H2 H2 H 0 1 N N N 1.527 47.223 54.089 -2.614 -5.483 0.166 H2 55S 31 55S H3 H3 H 0 1 N N N 0.651 45.706 53.689 -2.449 -5.625 -1.601 H3 55S 32 55S H4 H4 H 0 1 N N N 4.561 46.772 50.949 -0.781 -1.145 1.196 H4 55S 33 55S H5 H5 H 0 1 N N N 4.744 45.071 51.498 -0.771 -1.284 -0.578 H5 55S 34 55S H6 H6 H 0 1 N N N 11.223 47.330 52.619 -7.226 1.308 0.076 H6 55S 35 55S H7 H7 H 0 1 N N N 3.951 47.503 53.126 -1.951 -3.366 1.315 H7 55S 36 55S H8 H8 H 0 1 N N N 2.146 46.498 51.842 -1.359 -3.400 -1.679 H8 55S 37 55S H9 H9 H 0 1 N N N 2.576 44.863 52.450 -2.976 -3.294 -0.941 H9 55S 38 55S H10 H10 H 0 1 N N N 11.556 45.426 50.962 -5.857 3.465 -0.085 H10 55S 39 55S H11 H11 H 0 1 N N N 4.422 40.638 46.720 3.756 3.017 0.950 H11 55S 40 55S H13 H13 H 0 1 N N N 1.615 42.179 49.072 4.584 0.103 2.045 H13 55S 41 55S H14 H14 H 0 1 N N N 0.771 41.361 47.713 3.895 -1.218 1.072 H14 55S 42 55S H15 H15 H 0 1 N N N -0.736 41.813 49.565 6.165 -1.810 0.269 H15 55S 43 55S H16 H16 H 0 1 N N N -0.529 40.047 49.312 6.854 -0.489 1.242 H16 55S 44 55S H17 H17 H 0 1 N N N 0.315 40.864 50.670 6.078 -1.875 2.045 H17 55S 45 55S H18 H18 H 0 1 N N N 3.694 41.355 50.868 2.105 -0.150 -1.383 H18 55S 46 55S H19 H19 H 0 1 N N N 5.798 42.615 51.030 -0.113 0.911 -1.263 H19 55S 47 55S H20 H20 H 0 1 N N N 8.250 42.861 48.396 -0.753 4.147 -0.019 H20 55S 48 55S H21 H21 H 0 1 N N N 4.640 44.690 54.079 0.679 -3.348 -0.235 H21 55S 49 55S H22 H22 H 0 1 N N N 5.517 46.209 54.466 0.514 -3.205 1.532 H22 55S 50 55S H23 H23 H 0 1 N N N 4.016 45.468 56.308 1.041 -5.537 0.873 H23 55S 51 55S H24 H24 H 0 1 N N N 3.564 47.077 55.651 -0.576 -5.431 1.610 H24 55S 52 55S H25 H25 H 0 1 N N N 1.558 45.714 56.002 -0.621 -6.830 -0.436 H25 55S 53 55S H26 H26 H 0 1 N N N 2.247 44.400 54.989 0.015 -5.465 -1.384 H26 55S 54 # 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 55S O S DOUB N N 1 55S C3 C4 DOUB Y N 2 55S C3 C2 SING Y N 3 55S C4 C5 SING Y N 4 55S S C1 SING N N 5 55S S C2 SING N N 6 55S S O1 DOUB N N 7 55S C1 C SING N N 8 55S C2 C19 DOUB Y N 9 55S C5 N SING N N 10 55S C5 C18 DOUB Y N 11 55S N C6 SING N N 12 55S C6 N1 DOUB Y N 13 55S C6 N4 SING Y N 14 55S C19 C18 SING Y N 15 55S N1 C7 SING Y N 16 55S N4 C10 DOUB Y N 17 55S C7 N2 SING Y N 18 55S C7 C9 DOUB Y N 19 55S N2 C8 SING Y N 20 55S C10 C9 SING Y N 21 55S C10 O2 SING N N 22 55S C9 N3 SING Y N 23 55S C11 O2 SING N N 24 55S C11 C12 SING N N 25 55S C8 N3 DOUB Y N 26 55S C13 C12 SING N N 27 55S C13 C14 SING N N 28 55S C12 C17 SING N N 29 55S C14 C15 SING N N 30 55S C17 C16 SING N N 31 55S C15 C16 SING N N 32 55S C4 H1 SING N N 33 55S C14 H2 SING N N 34 55S C14 H3 SING N N 35 55S C11 H4 SING N N 36 55S C11 H5 SING N N 37 55S C8 H6 SING N N 38 55S C12 H7 SING N N 39 55S C13 H8 SING N N 40 55S C13 H9 SING N N 41 55S N2 H10 SING N N 42 55S C3 H11 SING N N 43 55S C1 H13 SING N N 44 55S C1 H14 SING N N 45 55S C H15 SING N N 46 55S C H16 SING N N 47 55S C H17 SING N N 48 55S C19 H18 SING N N 49 55S C18 H19 SING N N 50 55S N H20 SING N N 51 55S C17 H21 SING N N 52 55S C17 H22 SING N N 53 55S C16 H23 SING N N 54 55S C16 H24 SING N N 55 55S C15 H25 SING N N 56 55S C15 H26 SING N N 57 # 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 55S SMILES ACDLabs 12.01 "c4c(Nc3nc1ncnc1c(OCC2CCCCC2)n3)ccc(c4)S(=O)(CC)=O" 55S InChI InChI 1.03 "InChI=1S/C20H25N5O3S/c1-2-29(26,27)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)28-12-14-6-4-3-5-7-14/h8-11,13-14H,2-7,12H2,1H3,(H2,21,22,23,24,25)" 55S InChIKey InChI 1.03 SIKZOJIFMBUYSK-UHFFFAOYSA-N 55S SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1" 55S SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1" 55S SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCS(=O)(=O)c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3" 55S SMILES "OpenEye OEToolkits" 1.9.2 "CCS(=O)(=O)c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3" # 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 55S "SYSTEMATIC NAME" ACDLabs 12.01 "6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine" 55S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-(cyclohexylmethoxy)-N-(4-ethylsulfonylphenyl)-9H-purin-2-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 55S "Create component" 2015-07-30 EBI 55S "Initial release" 2015-09-16 RCSB #