data_DU1 # _chem_comp.id DU1 _chem_comp.name "4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 F N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-12 _chem_comp.pdbx_modified_date 2017-02-24 _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 519.589 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DU1 _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 5UEN _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 DU1 O4 O1 O 0 1 N N N 52.650 56.364 141.333 2.394 -3.455 -1.207 O4 DU1 1 DU1 C3 C1 C 0 1 N N N 53.106 57.470 141.105 3.065 -2.558 -0.735 C3 DU1 2 DU1 N1 N1 N 0 1 N N N 54.253 57.929 141.750 2.770 -1.282 -1.050 N1 DU1 3 DU1 C14 C2 C 0 1 Y N N 54.748 59.197 141.457 3.523 -0.245 -0.524 C14 DU1 4 DU1 C22 C3 C 0 1 Y N N 54.131 60.010 140.545 4.578 -0.547 0.328 C22 DU1 5 DU1 N4 N2 N 0 1 Y N N 54.900 61.144 140.538 5.138 0.661 0.692 N4 DU1 6 DU1 C15 C4 C 0 1 Y N N 55.913 60.965 141.423 4.431 1.626 0.072 C15 DU1 7 DU1 C16 C5 C 0 1 N N N 56.975 61.968 141.700 4.697 3.105 0.187 C16 DU1 8 DU1 C21 C6 C 0 1 N N N 56.407 63.348 142.052 5.772 3.510 -0.824 C21 DU1 9 DU1 C20 C7 C 0 1 N N N 57.504 64.339 142.441 6.041 5.012 -0.708 C20 DU1 10 DU1 C19 C8 C 0 1 N N N 58.870 63.905 141.928 6.524 5.335 0.708 C19 DU1 11 DU1 C18 C9 C 0 1 N N N 58.773 63.336 140.523 5.449 4.931 1.718 C18 DU1 12 DU1 C17 C10 C 0 1 N N N 57.900 62.084 140.481 5.179 3.429 1.602 C17 DU1 13 DU1 N3 N3 N 0 1 Y N N 55.853 59.783 141.999 3.479 1.085 -0.644 N3 DU1 14 DU1 C23 C11 C 0 1 N N N 52.963 59.628 139.845 4.852 -1.898 0.632 C23 DU1 15 DU1 O3 O2 O 0 1 N N N 52.372 60.318 139.021 5.768 -2.188 1.380 O3 DU1 16 DU1 N N4 N 0 1 N N N 52.504 58.333 140.185 4.080 -2.864 0.092 N DU1 17 DU1 C2 C12 C 0 1 N N N 51.308 57.838 139.478 4.358 -4.268 0.403 C2 DU1 18 DU1 C1 C13 C 0 1 N N N 50.012 58.316 140.056 3.567 -4.681 1.646 C1 DU1 19 DU1 C C14 C 0 1 N N N 48.853 57.700 139.296 3.857 -6.148 1.971 C DU1 20 DU1 C4 C15 C 0 1 N N N 54.915 57.028 142.709 1.653 -0.991 -1.952 C4 DU1 21 DU1 C5 C16 C 0 1 N N N 54.250 57.011 144.069 0.371 -0.817 -1.135 C5 DU1 22 DU1 C6 C17 C 0 1 N N N 54.855 55.989 145.010 -0.796 -0.512 -2.076 C6 DU1 23 DU1 N2 N5 N 0 1 N N N 56.016 56.509 145.722 -2.024 -0.346 -1.293 N2 DU1 24 DU1 C7 C18 C 0 1 N N N 56.362 56.068 146.937 -3.187 -0.070 -1.916 C7 DU1 25 DU1 O2 O3 O 0 1 N N N 55.711 55.205 147.524 -3.218 0.041 -3.126 O2 DU1 26 DU1 C8 C19 C 0 1 Y N N 57.565 56.681 147.586 -4.426 0.099 -1.126 C8 DU1 27 DU1 C13 C20 C 0 1 Y N N 57.979 57.988 147.327 -4.392 -0.022 0.264 C13 DU1 28 DU1 C12 C21 C 0 1 Y N N 59.084 58.525 147.962 -5.552 0.137 0.995 C12 DU1 29 DU1 C11 C22 C 0 1 Y N N 59.782 57.759 148.882 -6.746 0.414 0.353 C11 DU1 30 DU1 S S1 S 0 1 N N N 61.196 58.423 149.712 -8.222 0.615 1.294 S DU1 31 DU1 O1 O4 O 0 1 N N N 61.661 59.545 148.925 -8.216 -0.414 2.273 O1 DU1 32 DU1 O O5 O 0 1 N N N 62.124 57.328 149.901 -8.306 1.996 1.617 O DU1 33 DU1 C10 C23 C 0 1 Y N N 59.384 56.463 149.167 -6.785 0.535 -1.025 C10 DU1 34 DU1 C9 C24 C 0 1 Y N N 58.278 55.934 148.525 -5.632 0.384 -1.767 C9 DU1 35 DU1 H1 H1 H 0 1 N N N 54.743 61.959 139.980 5.897 0.791 1.283 H1 DU1 36 DU1 H2 H2 H 0 1 N N N 57.576 61.618 142.552 3.779 3.656 -0.019 H2 DU1 37 DU1 H3 H3 H 0 1 N N N 55.866 63.742 141.179 6.690 2.959 -0.618 H3 DU1 38 DU1 H4 H4 H 0 1 N N N 55.711 63.240 142.897 5.428 3.279 -1.832 H4 DU1 39 DU1 H5 H5 H 0 1 N N N 57.543 64.413 143.538 6.807 5.300 -1.428 H5 DU1 40 DU1 H6 H6 H 0 1 N N N 57.261 65.324 142.015 5.123 5.562 -0.914 H6 DU1 41 DU1 H7 H7 H 0 1 N N N 59.278 63.135 142.600 7.442 4.785 0.914 H7 DU1 42 DU1 H8 H8 H 0 1 N N N 59.542 64.775 141.917 6.715 6.405 0.790 H8 DU1 43 DU1 H9 H9 H 0 1 N N N 59.783 63.078 140.172 5.792 5.161 2.726 H9 DU1 44 DU1 H10 H10 H 0 1 N N N 58.337 64.097 139.859 4.531 5.481 1.512 H10 DU1 45 DU1 H11 H11 H 0 1 N N N 57.282 62.116 139.572 4.413 3.140 2.322 H11 DU1 46 DU1 H12 H12 H 0 1 N N N 58.554 61.200 140.449 6.097 2.878 1.808 H12 DU1 47 DU1 H14 H14 H 0 1 N N N 51.317 56.739 139.513 4.063 -4.893 -0.440 H14 DU1 48 DU1 H15 H15 H 0 1 N N N 51.363 58.172 138.431 5.424 -4.394 0.593 H15 DU1 49 DU1 H16 H16 H 0 1 N N N 49.959 59.412 139.977 3.862 -4.057 2.489 H16 DU1 50 DU1 H17 H17 H 0 1 N N N 49.953 58.021 141.114 2.501 -4.556 1.456 H17 DU1 51 DU1 H18 H18 H 0 1 N N N 47.904 58.054 139.724 3.294 -6.442 2.856 H18 DU1 52 DU1 H19 H19 H 0 1 N N N 48.910 57.995 138.238 3.562 -6.772 1.128 H19 DU1 53 DU1 H20 H20 H 0 1 N N N 48.904 56.604 139.374 4.923 -6.274 2.160 H20 DU1 54 DU1 H21 H21 H 0 1 N N N 54.898 56.007 142.299 1.860 -0.074 -2.503 H21 DU1 55 DU1 H22 H22 H 0 1 N N N 55.958 57.356 142.834 1.527 -1.816 -2.653 H22 DU1 56 DU1 H23 H23 H 0 1 N N N 54.352 58.008 144.522 0.164 -1.734 -0.583 H23 DU1 57 DU1 H24 H24 H 0 1 N N N 53.184 56.776 143.935 0.497 0.008 -0.433 H24 DU1 58 DU1 H25 H25 H 0 1 N N N 54.093 55.692 145.746 -0.589 0.405 -2.627 H25 DU1 59 DU1 H26 H26 H 0 1 N N N 55.163 55.110 144.426 -0.922 -1.337 -2.777 H26 DU1 60 DU1 H27 H27 H 0 1 N N N 56.572 57.218 145.288 -1.999 -0.434 -0.328 H27 DU1 61 DU1 H28 H28 H 0 1 N N N 57.428 58.590 146.620 -3.461 -0.239 0.767 H28 DU1 62 DU1 H29 H29 H 0 1 N N N 59.401 59.534 147.743 -5.528 0.044 2.071 H29 DU1 63 DU1 H32 H32 H 0 1 N N N 59.932 55.870 149.884 -7.720 0.752 -1.520 H32 DU1 64 DU1 H33 H33 H 0 1 N N N 57.962 54.927 148.754 -5.663 0.483 -2.842 H33 DU1 65 DU1 F1 F1 F 0 1 N Y N 60.663 58.933 151.144 -9.459 0.302 0.312 F1 DU1 66 # 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 DU1 O3 C23 DOUB N N 1 DU1 C C1 SING N N 2 DU1 C2 C1 SING N N 3 DU1 C2 N SING N N 4 DU1 C23 N SING N N 5 DU1 C23 C22 SING N N 6 DU1 N C3 SING N N 7 DU1 C17 C18 SING N N 8 DU1 C17 C16 SING N N 9 DU1 C18 C19 SING N N 10 DU1 N4 C22 SING Y N 11 DU1 N4 C15 SING Y N 12 DU1 C22 C14 DOUB Y N 13 DU1 C3 O4 DOUB N N 14 DU1 C3 N1 SING N N 15 DU1 C15 C16 SING N N 16 DU1 C15 N3 DOUB Y N 17 DU1 C14 N1 SING N N 18 DU1 C14 N3 SING Y N 19 DU1 C16 C21 SING N N 20 DU1 N1 C4 SING N N 21 DU1 C19 C20 SING N N 22 DU1 C21 C20 SING N N 23 DU1 C4 C5 SING N N 24 DU1 C5 C6 SING N N 25 DU1 C6 N2 SING N N 26 DU1 N2 C7 SING N N 27 DU1 C7 O2 DOUB N N 28 DU1 C7 C8 SING N N 29 DU1 C13 C8 DOUB Y N 30 DU1 C13 C12 SING Y N 31 DU1 C8 C9 SING Y N 32 DU1 C12 C11 DOUB Y N 33 DU1 C9 C10 DOUB Y N 34 DU1 C11 C10 SING Y N 35 DU1 C11 S SING N N 36 DU1 O1 S DOUB N N 37 DU1 S O DOUB N N 38 DU1 N4 H1 SING N N 39 DU1 C16 H2 SING N N 40 DU1 C21 H3 SING N N 41 DU1 C21 H4 SING N N 42 DU1 C20 H5 SING N N 43 DU1 C20 H6 SING N N 44 DU1 C19 H7 SING N N 45 DU1 C19 H8 SING N N 46 DU1 C18 H9 SING N N 47 DU1 C18 H10 SING N N 48 DU1 C17 H11 SING N N 49 DU1 C17 H12 SING N N 50 DU1 C2 H14 SING N N 51 DU1 C2 H15 SING N N 52 DU1 C1 H16 SING N N 53 DU1 C1 H17 SING N N 54 DU1 C H18 SING N N 55 DU1 C H19 SING N N 56 DU1 C H20 SING N N 57 DU1 C4 H21 SING N N 58 DU1 C4 H22 SING N N 59 DU1 C5 H23 SING N N 60 DU1 C5 H24 SING N N 61 DU1 C6 H25 SING N N 62 DU1 C6 H26 SING N N 63 DU1 N2 H27 SING N N 64 DU1 C13 H28 SING N N 65 DU1 C12 H29 SING N N 66 DU1 C10 H32 SING N N 67 DU1 C9 H33 SING N N 68 DU1 S F1 SING N N 69 # 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 DU1 SMILES ACDLabs 12.01 "O=C3N(CCCNC(=O)c1ccc(cc1)S(=O)(F)=O)c2nc(nc2C(N3CCC)=O)C4CCCCC4" DU1 InChI InChI 1.03 "InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)" DU1 InChIKey InChI 1.03 KAJVJPLKXGLLDA-UHFFFAOYSA-N DU1 SMILES_CANONICAL CACTVS 3.385 "CCCN1C(=O)N(CCCNC(=O)c2ccc(cc2)[S](F)(=O)=O)c3nc([nH]c3C1=O)C4CCCCC4" DU1 SMILES CACTVS 3.385 "CCCN1C(=O)N(CCCNC(=O)c2ccc(cc2)[S](F)(=O)=O)c3nc([nH]c3C1=O)C4CCCCC4" DU1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN1C(=O)c2c(nc([nH]2)C3CCCCC3)N(C1=O)CCCNC(=O)c4ccc(cc4)S(=O)(=O)F" DU1 SMILES "OpenEye OEToolkits" 2.0.6 "CCCN1C(=O)c2c(nc([nH]2)C3CCCCC3)N(C1=O)CCCNC(=O)c4ccc(cc4)S(=O)(=O)F" # 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 DU1 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride" DU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[3-[8-cyclohexyl-2,6-bis(oxidanylidene)-1-propyl-7~{H}-purin-3-yl]propylcarbamoyl]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 DU1 "Create component" 2017-01-12 RCSB DU1 "Initial release" 2017-03-01 RCSB #