data_5NQ # _chem_comp.id 5NQ _chem_comp.name "3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H32 N8 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-28 _chem_comp.pdbx_modified_date 2016-01-15 _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 484.618 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5NQ _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 5EGU _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 5NQ C1 C1 C 0 1 N N N 13.408 8.300 29.114 6.674 -4.809 -1.235 C1 5NQ 1 5NQ C2 C2 C 0 1 N N N 13.931 7.680 30.376 6.332 -4.013 0.026 C2 5NQ 2 5NQ C3 C3 C 0 1 N N N 13.550 8.653 31.498 6.127 -2.542 -0.339 C3 5NQ 3 5NQ C4 C4 C 0 1 N N N 12.123 8.444 31.943 5.784 -1.746 0.922 C4 5NQ 4 5NQ N5 N1 N 0 1 N N N 12.052 9.228 33.234 5.588 -0.337 0.572 N5 5NQ 5 5NQ C6 C5 C 0 1 N N N 12.235 8.589 34.405 6.633 0.511 0.587 C6 5NQ 6 5NQ O31 O1 O 0 1 N N N 12.381 7.393 34.434 7.733 0.091 0.892 O31 5NQ 7 5NQ N7 N2 N 0 1 N N N 12.194 9.276 35.585 6.492 1.810 0.272 N7 5NQ 8 5NQ C8 C6 C 0 1 N N N 12.010 10.665 35.609 5.290 2.315 -0.073 C8 5NQ 9 5NQ O32 O2 O 0 1 N N N 12.067 11.216 36.745 5.174 3.494 -0.357 O32 5NQ 10 5NQ C9 C7 C 0 1 Y N N 11.911 11.283 34.390 4.166 1.461 -0.101 C9 5NQ 11 5NQ N11 N3 N 0 1 Y N N 11.797 12.580 33.997 2.828 1.629 -0.397 N11 5NQ 12 5NQ C33 C8 C 0 1 N N N 11.698 13.748 34.872 2.175 2.876 -0.800 C33 5NQ 13 5NQ C34 C9 C 0 1 N N N 13.071 14.226 35.412 2.215 3.004 -2.325 C34 5NQ 14 5NQ C10 C10 C 0 1 Y N N 11.921 10.557 33.253 4.327 0.119 0.222 C10 5NQ 15 5NQ N13 N4 N 0 1 Y N N 11.824 11.374 32.202 3.129 -0.461 0.112 N13 5NQ 16 5NQ C12 C11 C 0 1 Y N N 11.698 12.597 32.670 2.237 0.428 -0.245 C12 5NQ 17 5NQ C14 C12 C 0 1 N N N 11.471 13.767 31.792 0.774 0.146 -0.468 C14 5NQ 18 5NQ S15 S1 S 0 1 N N N 9.643 14.130 31.911 -0.130 0.376 1.088 S15 5NQ 19 5NQ C16 C13 C 0 1 Y N N 9.391 15.025 30.502 -1.794 0.009 0.637 C16 5NQ 20 5NQ N20 N5 N 0 1 Y N N 8.239 15.588 30.234 -2.201 -0.345 -0.580 N20 5NQ 21 5NQ N17 N6 N 0 1 Y N N 10.292 15.294 29.558 -2.828 0.037 1.454 N17 5NQ 22 5NQ N18 N7 N 0 1 Y N N 9.688 16.013 28.635 -3.955 -0.316 0.701 N18 5NQ 23 5NQ C21 C14 C 0 1 Y N N 10.207 16.481 27.521 -5.272 -0.450 1.005 C21 5NQ 24 5NQ C26 C15 C 0 1 N N N 11.574 16.226 27.217 -5.763 -0.195 2.407 C26 5NQ 25 5NQ C19 C16 C 0 1 Y N N 8.419 16.226 29.060 -3.514 -0.548 -0.572 C19 5NQ 26 5NQ N24 N8 N 0 1 Y N N 7.595 16.957 28.280 -4.377 -0.907 -1.529 N24 5NQ 27 5NQ C23 C17 C 0 1 Y N N 8.076 17.476 27.117 -5.657 -1.044 -1.267 C23 5NQ 28 5NQ C25 C18 C 0 1 N N N 7.222 18.256 26.259 -6.608 -1.450 -2.363 C25 5NQ 29 5NQ C22 C19 C 0 1 Y N N 9.408 17.274 26.744 -6.141 -0.816 0.026 C22 5NQ 30 5NQ C27 C20 C 0 1 N N N 9.861 17.806 25.515 -7.609 -0.972 0.330 C27 5NQ 31 5NQ C28 C21 C 0 1 N N N 10.102 16.866 24.336 -8.341 0.327 -0.012 C28 5NQ 32 5NQ C29 C22 C 0 1 N N N 10.022 17.586 23.027 -9.831 0.168 0.296 C29 5NQ 33 5NQ C30 C23 C 0 1 N N N 10.600 16.591 21.925 -10.564 1.467 -0.045 C30 5NQ 34 5NQ H1 H1 H 0 1 N N N 13.647 7.650 28.259 7.589 -4.413 -1.677 H1 5NQ 35 5NQ H2 H2 H 0 1 N N N 12.317 8.420 29.189 6.820 -5.857 -0.975 H2 5NQ 36 5NQ H3 H3 H 0 1 N N N 13.876 9.285 28.968 5.858 -4.723 -1.952 H3 5NQ 37 5NQ H4 H4 H 0 1 N N N 13.465 6.698 30.544 5.417 -4.409 0.468 H4 5NQ 38 5NQ H5 H5 H 0 1 N N N 15.023 7.563 30.323 7.148 -4.099 0.743 H5 5NQ 39 5NQ H6 H6 H 0 1 N N N 14.220 8.492 32.355 7.041 -2.146 -0.781 H6 5NQ 40 5NQ H7 H7 H 0 1 N N N 13.664 9.684 31.132 5.310 -2.456 -1.056 H7 5NQ 41 5NQ H8 H8 H 0 1 N N N 11.415 8.840 31.200 4.869 -2.142 1.364 H8 5NQ 42 5NQ H9 H9 H 0 1 N N N 11.915 7.378 32.116 6.600 -1.832 1.639 H9 5NQ 43 5NQ H10 H10 H 0 1 N N N 12.297 8.779 36.447 7.267 2.393 0.292 H10 5NQ 44 5NQ H11 H11 H 0 1 N N N 11.240 14.572 34.305 1.138 2.869 -0.464 H11 5NQ 45 5NQ H12 H12 H 0 1 N N N 11.056 13.490 35.728 2.696 3.722 -0.351 H12 5NQ 46 5NQ H13 H13 H 0 1 N N N 12.926 15.103 36.060 3.252 3.011 -2.661 H13 5NQ 47 5NQ H14 H14 H 0 1 N N N 13.539 13.416 35.991 1.694 2.158 -2.774 H14 5NQ 48 5NQ H15 H15 H 0 1 N N N 13.722 14.498 34.568 1.729 3.932 -2.625 H15 5NQ 49 5NQ H16 H16 H 0 1 N N N 11.749 13.529 30.755 0.383 0.831 -1.220 H16 5NQ 50 5NQ H17 H17 H 0 1 N N N 12.058 14.629 32.141 0.650 -0.881 -0.812 H17 5NQ 51 5NQ H18 H18 H 0 1 N N N 12.202 17.012 27.662 -4.922 0.086 3.040 H18 5NQ 52 5NQ H19 H19 H 0 1 N N N 11.865 15.248 27.628 -6.494 0.613 2.394 H19 5NQ 53 5NQ H20 H20 H 0 1 N N N 11.712 16.221 26.126 -6.227 -1.099 2.799 H20 5NQ 54 5NQ H21 H21 H 0 1 N N N 6.219 18.326 26.705 -6.055 -1.584 -3.293 H21 5NQ 55 5NQ H22 H22 H 0 1 N N N 7.643 19.266 26.143 -7.096 -2.387 -2.092 H22 5NQ 56 5NQ H23 H23 H 0 1 N N N 7.152 17.772 25.274 -7.361 -0.674 -2.496 H23 5NQ 57 5NQ H24 H24 H 0 1 N N N 10.814 18.316 25.718 -8.018 -1.788 -0.267 H24 5NQ 58 5NQ H25 H25 H 0 1 N N N 9.112 18.543 25.189 -7.739 -1.196 1.388 H25 5NQ 59 5NQ H26 H26 H 0 1 N N N 9.341 16.072 24.353 -7.932 1.142 0.585 H26 5NQ 60 5NQ H27 H27 H 0 1 N N N 11.102 16.418 24.436 -8.211 0.550 -1.070 H27 5NQ 61 5NQ H28 H28 H 0 1 N N N 10.625 18.505 23.062 -10.241 -0.647 -0.300 H28 5NQ 62 5NQ H29 H29 H 0 1 N N N 8.977 17.841 22.797 -9.962 -0.055 1.355 H29 5NQ 63 5NQ H30 H30 H 0 1 N N N 10.563 17.075 20.938 -11.625 1.354 0.175 H30 5NQ 64 5NQ H31 H31 H 0 1 N N N 11.642 16.337 22.170 -10.154 2.283 0.552 H31 5NQ 65 5NQ H32 H32 H 0 1 N N N 9.994 15.673 21.906 -10.433 1.691 -1.104 H32 5NQ 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 5NQ C30 C29 SING N N 1 5NQ C29 C28 SING N N 2 5NQ C28 C27 SING N N 3 5NQ C27 C22 SING N N 4 5NQ C25 C23 SING N N 5 5NQ C22 C23 SING Y N 6 5NQ C22 C21 DOUB Y N 7 5NQ C23 N24 DOUB Y N 8 5NQ C26 C21 SING N N 9 5NQ C21 N18 SING Y N 10 5NQ N24 C19 SING Y N 11 5NQ N18 C19 SING Y N 12 5NQ N18 N17 SING Y N 13 5NQ C19 N20 DOUB Y N 14 5NQ C1 C2 SING N N 15 5NQ N17 C16 DOUB Y N 16 5NQ N20 C16 SING Y N 17 5NQ C2 C3 SING N N 18 5NQ C16 S15 SING N N 19 5NQ C3 C4 SING N N 20 5NQ C14 S15 SING N N 21 5NQ C14 C12 SING N N 22 5NQ C4 N5 SING N N 23 5NQ N13 C12 DOUB Y N 24 5NQ N13 C10 SING Y N 25 5NQ C12 N11 SING Y N 26 5NQ N5 C10 SING N N 27 5NQ N5 C6 SING N N 28 5NQ C10 C9 DOUB Y N 29 5NQ N11 C9 SING Y N 30 5NQ N11 C33 SING N N 31 5NQ C9 C8 SING N N 32 5NQ C6 O31 DOUB N N 33 5NQ C6 N7 SING N N 34 5NQ C33 C34 SING N N 35 5NQ N7 C8 SING N N 36 5NQ C8 O32 DOUB N N 37 5NQ C1 H1 SING N N 38 5NQ C1 H2 SING N N 39 5NQ C1 H3 SING N N 40 5NQ C2 H4 SING N N 41 5NQ C2 H5 SING N N 42 5NQ C3 H6 SING N N 43 5NQ C3 H7 SING N N 44 5NQ C4 H8 SING N N 45 5NQ C4 H9 SING N N 46 5NQ N7 H10 SING N N 47 5NQ C33 H11 SING N N 48 5NQ C33 H12 SING N N 49 5NQ C34 H13 SING N N 50 5NQ C34 H14 SING N N 51 5NQ C34 H15 SING N N 52 5NQ C14 H16 SING N N 53 5NQ C14 H17 SING N N 54 5NQ C26 H18 SING N N 55 5NQ C26 H19 SING N N 56 5NQ C26 H20 SING N N 57 5NQ C25 H21 SING N N 58 5NQ C25 H22 SING N N 59 5NQ C25 H23 SING N N 60 5NQ C27 H24 SING N N 61 5NQ C27 H25 SING N N 62 5NQ C28 H26 SING N N 63 5NQ C28 H27 SING N N 64 5NQ C29 H28 SING N N 65 5NQ C29 H29 SING N N 66 5NQ C30 H30 SING N N 67 5NQ C30 H31 SING N N 68 5NQ C30 H32 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 5NQ InChI InChI 1.03 "InChI=1S/C23H32N8O2S/c1-6-9-11-16-14(4)24-21-27-22(28-31(21)15(16)5)34-13-17-25-19-18(29(17)8-3)20(32)26-23(33)30(19)12-10-7-2/h6-13H2,1-5H3,(H,26,32,33)" 5NQ InChIKey InChI 1.03 FTDVJTZJKKOHSY-UHFFFAOYSA-N 5NQ SMILES_CANONICAL CACTVS 3.385 "CCCCN1C(=O)NC(=O)c2n(CC)c(CSc3nn4c(C)c(CCCC)c(C)nc4n3)nc12" 5NQ SMILES CACTVS 3.385 "CCCCN1C(=O)NC(=O)c2n(CC)c(CSc3nn4c(C)c(CCCC)c(C)nc4n3)nc12" 5NQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCc1c(nc2nc(nn2c1C)SCc3nc4c(n3CC)C(=O)NC(=O)N4CCCC)C" 5NQ SMILES "OpenEye OEToolkits" 2.0.4 "CCCCc1c(nc2nc(nn2c1C)SCc3nc4c(n3CC)C(=O)NC(=O)N4CCCC)C" # 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 5NQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5NQ "Create component" 2015-10-28 EBI 5NQ "Initial release" 2016-01-20 RCSB #