data_8K8 # _chem_comp.id 8K8 _chem_comp.name "1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2017-07-21 _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 386.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8K8 _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 5N2S _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 8K8 C10 C1 C 0 1 N N N 101.763 131.548 46.329 1.065 -3.485 0.221 C10 8K8 1 8K8 C13 C2 C 0 1 Y N N 103.945 129.204 46.199 0.315 -0.322 -0.093 C13 8K8 2 8K8 C14 C3 C 0 1 Y N N 105.016 128.427 45.721 0.509 0.939 0.456 C14 8K8 3 8K8 C16 C4 C 0 1 Y N N 105.697 129.465 47.675 -1.630 0.600 0.117 C16 8K8 4 8K8 C18 C5 C 0 1 N N N 106.603 129.910 48.910 -3.124 0.798 0.064 C18 8K8 5 8K8 C21 C6 C 0 1 N N N 107.636 128.586 50.875 -4.968 -0.853 0.117 C21 8K8 6 8K8 C22 C7 C 0 1 N N N 106.338 129.255 50.339 -3.864 -0.258 -0.807 C22 8K8 7 8K8 C23 C8 C 0 1 N N N 106.094 130.464 51.193 -4.692 0.566 -1.838 C23 8K8 8 8K8 C24 C9 C 0 1 N N R 107.297 131.451 50.750 -4.984 1.856 -1.024 C24 8K8 9 8K8 C25 C10 C 0 1 N N N 106.837 131.512 49.285 -3.554 2.181 -0.509 C25 8K8 10 8K8 C26 C11 C 0 1 N N N 108.710 130.812 50.796 -5.856 1.490 0.180 C26 8K8 11 8K8 C27 C12 C 0 1 N N N 104.924 127.597 44.451 1.821 1.365 0.755 C27 8K8 12 8K8 C01 C13 C 0 1 N N N 105.381 126.105 39.062 6.838 2.845 -1.304 C01 8K8 13 8K8 C02 C14 C 0 1 N N N 104.125 126.367 39.949 6.242 2.136 -0.087 C02 8K8 14 8K8 C03 C15 C 0 1 N N N 104.458 127.119 41.275 4.817 1.681 -0.408 C03 8K8 15 8K8 C04 C16 C 0 1 N N N 103.437 126.848 42.433 4.221 0.972 0.809 C04 8K8 16 8K8 N05 N1 N 0 1 N N N 103.639 127.685 43.765 2.856 0.537 0.501 N05 8K8 17 8K8 C06 C17 C 0 1 N N N 102.510 128.472 44.224 2.654 -0.681 -0.030 C06 8K8 18 8K8 O07 O1 O 0 1 N N N 101.481 128.503 43.625 3.611 -1.400 -0.245 O07 8K8 19 8K8 N08 N2 N 0 1 N N N 102.707 129.239 45.474 1.418 -1.127 -0.325 N08 8K8 20 8K8 C09 C18 C 0 1 N N N 101.474 130.060 45.915 1.241 -2.462 -0.903 C09 8K8 21 8K8 C11 C19 C 0 1 N N N 100.507 132.414 46.705 0.880 -4.879 -0.383 C11 8K8 22 8K8 O12 O2 O 0 1 N N N 100.095 132.086 48.010 0.716 -5.834 0.667 O12 8K8 23 8K8 N15 N3 N 0 1 Y N N 106.072 128.598 46.643 -0.744 1.504 0.579 N15 8K8 24 8K8 N17 N4 N 0 1 Y N N 104.385 129.838 47.409 -0.999 -0.475 -0.278 N17 8K8 25 8K8 C19 C20 C 0 1 N N N 108.165 129.727 48.764 -3.810 0.768 1.461 C19 8K8 26 8K8 C20 C21 C 0 1 N N S 108.683 129.424 50.215 -5.275 0.360 1.036 C20 8K8 27 8K8 O28 O3 O 0 1 N N N 105.794 126.936 44.026 2.017 2.466 1.236 O28 8K8 28 8K8 H1 H1 H 0 1 N N N 102.433 131.531 47.201 1.949 -3.480 0.859 H1 8K8 29 8K8 H2 H2 H 0 1 N N N 107.706 127.533 50.564 -5.847 -1.142 -0.459 H2 8K8 30 8K8 H3 H3 H 0 1 N N N 107.700 128.649 51.971 -4.585 -1.695 0.693 H3 8K8 31 8K8 H4 H4 H 0 1 N N N 105.486 128.559 50.318 -3.204 -1.007 -1.246 H4 8K8 32 8K8 H5 H5 H 0 1 N N N 105.112 130.912 50.978 -4.102 0.788 -2.727 H5 8K8 33 8K8 H6 H6 H 0 1 N N N 106.157 130.215 52.263 -5.615 0.050 -2.101 H6 8K8 34 8K8 H7 H7 H 0 1 N N N 107.246 132.422 51.264 -5.420 2.650 -1.631 H7 8K8 35 8K8 H8 H8 H 0 1 N N N 107.611 131.961 48.644 -3.565 2.943 0.270 H8 8K8 36 8K8 H9 H9 H 0 1 N N N 105.902 132.083 49.186 -2.912 2.478 -1.338 H9 8K8 37 8K8 H10 H10 H 0 1 N N N 109.049 130.760 51.841 -5.977 2.374 0.805 H10 8K8 38 8K8 H11 H11 H 0 1 N N N 109.407 131.434 50.215 -6.838 1.182 -0.181 H11 8K8 39 8K8 H12 H12 H 0 1 N N N 105.080 125.574 38.147 7.853 3.169 -1.075 H12 8K8 40 8K8 H13 H13 H 0 1 N N N 105.846 127.065 38.793 6.858 2.159 -2.151 H13 8K8 41 8K8 H14 H14 H 0 1 N N N 106.103 125.491 39.621 6.228 3.713 -1.554 H14 8K8 42 8K8 H15 H15 H 0 1 N N N 103.410 126.973 39.373 6.852 1.268 0.163 H15 8K8 43 8K8 H16 H16 H 0 1 N N N 103.666 125.399 40.201 6.222 2.822 0.760 H16 8K8 44 8K8 H17 H17 H 0 1 N N N 105.456 126.802 41.612 4.207 2.549 -0.659 H17 8K8 45 8K8 H18 H18 H 0 1 N N N 104.467 128.199 41.067 4.837 0.995 -1.255 H18 8K8 46 8K8 H19 H19 H 0 1 N N N 102.430 127.069 42.049 4.831 0.105 1.059 H19 8K8 47 8K8 H20 H20 H 0 1 N N N 103.504 125.782 42.695 4.201 1.659 1.656 H20 8K8 48 8K8 H21 H21 H 0 1 N N N 100.760 130.074 45.079 2.119 -2.720 -1.495 H21 8K8 49 8K8 H22 H22 H 0 1 N N N 100.768 133.481 46.659 -0.003 -4.884 -1.021 H22 8K8 50 8K8 H23 H23 H 0 1 N N N 99.691 132.205 45.998 1.758 -5.137 -0.976 H23 8K8 51 8K8 H24 H24 H 0 1 N N N 99.335 132.607 48.243 0.594 -6.742 0.356 H24 8K8 52 8K8 H25 H25 H 0 1 N N N 106.967 128.159 46.568 -0.948 2.385 0.931 H25 8K8 53 8K8 H27 H27 H 0 1 N N N 108.394 128.888 48.090 -3.361 0.011 2.104 H27 8K8 54 8K8 H28 H28 H 0 1 N N N 108.626 130.647 48.374 -3.782 1.750 1.934 H28 8K8 55 8K8 H29 H29 H 0 1 N N N 109.674 128.946 50.205 -5.911 0.113 1.886 H29 8K8 56 8K8 H30 H30 H 0 1 N N N 102.271 132.039 45.486 0.188 -3.227 0.814 H30 8K8 57 8K8 H31 H31 H 0 1 N N N 101.019 129.551 46.777 0.357 -2.467 -1.541 H31 8K8 58 # 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 8K8 C01 C02 SING N N 1 8K8 C02 C03 SING N N 2 8K8 C03 C04 SING N N 3 8K8 C04 N05 SING N N 4 8K8 O07 C06 DOUB N N 5 8K8 N05 C06 SING N N 6 8K8 N05 C27 SING N N 7 8K8 O28 C27 DOUB N N 8 8K8 C06 N08 SING N N 9 8K8 C27 C14 SING N N 10 8K8 N08 C09 SING N N 11 8K8 N08 C13 SING N N 12 8K8 C14 C13 DOUB Y N 13 8K8 C14 N15 SING Y N 14 8K8 C09 C10 SING N N 15 8K8 C13 N17 SING Y N 16 8K8 C10 C11 SING N N 17 8K8 N15 C16 SING Y N 18 8K8 C11 O12 SING N N 19 8K8 N17 C16 DOUB Y N 20 8K8 C16 C18 SING N N 21 8K8 C19 C18 SING N N 22 8K8 C19 C20 SING N N 23 8K8 C18 C25 SING N N 24 8K8 C18 C22 SING N N 25 8K8 C25 C24 SING N N 26 8K8 C20 C26 SING N N 27 8K8 C20 C21 SING N N 28 8K8 C22 C21 SING N N 29 8K8 C22 C23 SING N N 30 8K8 C24 C26 SING N N 31 8K8 C24 C23 SING N N 32 8K8 C10 H1 SING N N 33 8K8 C21 H2 SING N N 34 8K8 C21 H3 SING N N 35 8K8 C22 H4 SING N N 36 8K8 C23 H5 SING N N 37 8K8 C23 H6 SING N N 38 8K8 C24 H7 SING N N 39 8K8 C25 H8 SING N N 40 8K8 C25 H9 SING N N 41 8K8 C26 H10 SING N N 42 8K8 C26 H11 SING N N 43 8K8 C01 H12 SING N N 44 8K8 C01 H13 SING N N 45 8K8 C01 H14 SING N N 46 8K8 C02 H15 SING N N 47 8K8 C02 H16 SING N N 48 8K8 C03 H17 SING N N 49 8K8 C03 H18 SING N N 50 8K8 C04 H19 SING N N 51 8K8 C04 H20 SING N N 52 8K8 C09 H21 SING N N 53 8K8 C11 H22 SING N N 54 8K8 C11 H23 SING N N 55 8K8 O12 H24 SING N N 56 8K8 N15 H25 SING N N 57 8K8 C19 H27 SING N N 58 8K8 C19 H28 SING N N 59 8K8 C20 H29 SING N N 60 8K8 C10 H30 SING N N 61 8K8 C09 H31 SING N N 62 # 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 8K8 InChI InChI 1.03 "InChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)/t13-,14+,15-,21-" 8K8 InChIKey InChI 1.03 CIBIXJYFYPFMTN-FZUGUKJMSA-N 8K8 SMILES_CANONICAL CACTVS 3.385 "CCCCN1C(=O)N(CCCO)c2nc([nH]c2C1=O)C34C[C@H]5C[C@H](CC3C5)C4" 8K8 SMILES CACTVS 3.385 "CCCCN1C(=O)N(CCCO)c2nc([nH]c2C1=O)C34C[CH]5C[CH](CC3C5)C4" 8K8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCN1C(=O)c2c(nc([nH]2)C34C[C@@H]5C[C@H](C3)CC4C5)N(C1=O)CCCO" 8K8 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCN1C(=O)c2c(nc([nH]2)C34CC5CC(C3)CC4C5)N(C1=O)CCCO" # 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 8K8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-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 8K8 "Create component" 2017-02-09 EBI 8K8 "Initial release" 2017-07-26 RCSB #