data_3SR # _chem_comp.id 3SR _chem_comp.name "8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H30 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-20 _chem_comp.pdbx_modified_date 2015-02-06 _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 442.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SR _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 4WP7 _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 3SR C1 C1 C 0 1 N N N 34.997 -15.838 16.491 -4.197 0.154 -0.740 C1 3SR 1 3SR C2 C2 C 0 1 Y N N 35.532 -16.805 15.505 -2.982 0.235 -0.026 C2 3SR 2 3SR C3 C3 C 0 1 Y N N 34.711 -17.249 14.390 -2.682 1.399 0.670 C3 3SR 3 3SR C5 C4 C 0 1 N N N 32.935 -15.854 15.155 -4.735 2.330 -0.052 C5 3SR 4 3SR C16 C5 C 0 1 N N N 39.600 -15.430 16.987 -2.232 -4.398 0.064 C16 3SR 5 3SR C17 C6 C 0 1 N N N 39.205 -15.419 18.460 -2.721 -5.411 1.101 C17 3SR 6 3SR C18 C7 C 0 1 N N N 40.088 -14.040 16.568 -3.066 -4.531 -1.212 C18 3SR 7 3SR C19 C8 C 0 1 N N N 37.804 -19.113 13.841 0.278 -0.539 1.439 C19 3SR 8 3SR C21 C9 C 0 1 N N N 40.324 -19.155 14.044 1.564 1.238 0.414 C21 3SR 9 3SR O32 O1 O 0 1 N N N 43.574 -18.295 11.729 5.086 2.489 -0.810 O32 3SR 10 3SR C26 C10 C 0 1 N N N 42.445 -18.209 11.256 4.968 1.300 -0.579 C26 3SR 11 3SR C27 C11 C 0 1 Y N N 42.401 -18.120 9.754 6.157 0.480 -0.326 C27 3SR 12 3SR O31 O2 O 0 1 Y N N 41.209 -18.343 9.125 6.181 -0.862 -0.194 O31 3SR 13 3SR C30 C12 C 0 1 Y N N 41.442 -18.219 7.769 7.438 -1.265 0.029 C30 3SR 14 3SR C29 C13 C 0 1 Y N N 42.783 -17.930 7.571 8.245 -0.181 0.045 C29 3SR 15 3SR C28 C14 C 0 1 Y N N 43.388 -17.874 8.811 7.435 0.941 -0.187 C28 3SR 16 3SR N23 N1 N 0 1 N N N 41.352 -18.210 12.072 3.743 0.737 -0.556 N23 3SR 17 3SR C22 C15 C 0 1 N N N 41.123 -19.474 12.775 2.533 1.555 -0.730 C22 3SR 18 3SR C24 C16 C 0 1 N N N 40.081 -17.712 11.540 3.582 -0.711 -0.358 C24 3SR 19 3SR C25 C17 C 0 1 N N N 39.201 -17.329 12.728 2.571 -0.939 0.772 C25 3SR 20 3SR N20 N2 N 0 1 N N N 39.097 -18.458 13.647 1.331 -0.211 0.469 N20 3SR 21 3SR C8 C18 C 0 1 Y N N 36.681 -18.206 14.328 -1.036 0.025 0.963 C8 3SR 22 3SR N7 N3 N 0 1 Y N N 36.712 -17.416 15.435 -1.919 -0.622 0.177 N7 3SR 23 3SR C14 C19 C 0 1 N N N 37.814 -17.223 16.381 -1.777 -1.978 -0.360 C14 3SR 24 3SR C15 C20 C 0 1 N N N 38.461 -15.872 16.070 -2.380 -2.982 0.624 C15 3SR 25 3SR N9 N4 N 0 1 Y N N 35.470 -18.118 13.693 -1.493 1.217 1.250 N9 3SR 26 3SR N4 N5 N 0 1 N N N 33.460 -16.791 14.202 -3.587 2.447 0.642 N4 3SR 27 3SR C12 C21 C 0 1 N N N 32.669 -17.263 13.057 -3.295 3.685 1.368 C12 3SR 28 3SR O11 O3 O 0 1 N N N 31.786 -15.396 15.032 -5.515 3.262 -0.069 O11 3SR 29 3SR N6 N6 N 0 1 N N N 33.681 -15.390 16.266 -5.036 1.211 -0.734 N6 3SR 30 3SR C13 C22 C 0 1 N N N 33.071 -14.424 17.194 -6.299 1.134 -1.473 C13 3SR 31 3SR O10 O4 O 0 1 N N N 35.667 -15.439 17.469 -4.483 -0.855 -1.359 O10 3SR 32 3SR H1 H1 H 0 1 N N N 40.434 -16.136 16.861 -1.184 -4.590 -0.166 H1 3SR 33 3SR H2 H2 H 0 1 N N N 40.062 -15.094 19.068 -2.616 -6.419 0.701 H2 3SR 34 3SR H3 H3 H 0 1 N N N 38.365 -14.724 18.609 -2.127 -5.316 2.010 H3 3SR 35 3SR H4 H4 H 0 1 N N N 38.902 -16.431 18.766 -3.770 -5.218 1.330 H4 3SR 36 3SR H5 H5 H 0 1 N N N 40.908 -13.724 17.230 -2.718 -3.809 -1.951 H5 3SR 37 3SR H6 H6 H 0 1 N N N 40.448 -14.076 15.529 -2.961 -5.539 -1.611 H6 3SR 38 3SR H7 H7 H 0 1 N N N 39.258 -13.322 16.644 -4.114 -4.339 -0.983 H7 3SR 39 3SR H8 H8 H 0 1 N N N 37.496 -19.549 12.879 0.195 -1.622 1.534 H8 3SR 40 3SR H9 H9 H 0 1 N N N 37.937 -19.916 14.581 0.529 -0.107 2.408 H9 3SR 41 3SR H10 H10 H 0 1 N N N 40.070 -20.088 14.569 1.994 1.574 1.359 H10 3SR 42 3SR H11 H11 H 0 1 N N N 40.920 -18.512 14.708 0.618 1.753 0.243 H11 3SR 43 3SR H12 H12 H 0 1 N N N 40.701 -18.329 6.991 7.755 -2.287 0.174 H12 3SR 44 3SR H13 H13 H 0 1 N N N 43.268 -17.776 6.618 9.314 -0.179 0.202 H13 3SR 45 3SR H14 H14 H 0 1 N N N 44.431 -17.676 9.009 7.758 1.970 -0.239 H14 3SR 46 3SR H15 H15 H 0 1 N N N 40.552 -20.162 12.134 2.063 1.316 -1.684 H15 3SR 47 3SR H16 H16 H 0 1 N N N 42.085 -19.935 13.043 2.798 2.612 -0.703 H16 3SR 48 3SR H17 H17 H 0 1 N N N 40.259 -16.831 10.906 3.213 -1.168 -1.276 H17 3SR 49 3SR H18 H18 H 0 1 N N N 39.589 -18.497 10.947 4.541 -1.153 -0.086 H18 3SR 50 3SR H19 H19 H 0 1 N N N 39.647 -16.471 13.252 2.356 -2.004 0.859 H19 3SR 51 3SR H20 H20 H 0 1 N N N 38.198 -17.057 12.367 2.987 -0.573 1.711 H20 3SR 52 3SR H22 H22 H 0 1 N N N 37.428 -17.226 17.411 -2.299 -2.047 -1.315 H22 3SR 53 3SR H23 H23 H 0 1 N N N 38.554 -18.029 16.264 -0.720 -2.202 -0.506 H23 3SR 54 3SR H24 H24 H 0 1 N N N 38.858 -15.920 15.045 -3.437 -2.757 0.771 H24 3SR 55 3SR H25 H25 H 0 1 N N N 37.674 -15.105 16.123 -1.859 -2.913 1.579 H25 3SR 56 3SR H26 H26 H 0 1 N N N 31.680 -16.781 13.070 -2.757 4.372 0.714 H26 3SR 57 3SR H27 H27 H 0 1 N N N 33.189 -17.007 12.122 -4.229 4.147 1.689 H27 3SR 58 3SR H28 H28 H 0 1 N N N 32.546 -18.354 13.122 -2.682 3.459 2.240 H28 3SR 59 3SR H29 H29 H 0 1 N N N 33.788 -14.177 17.991 -6.848 2.068 -1.351 H29 3SR 60 3SR H30 H30 H 0 1 N N N 32.802 -13.509 16.646 -6.091 0.970 -2.530 H30 3SR 61 3SR H31 H31 H 0 1 N N N 32.166 -14.864 17.639 -6.896 0.308 -1.087 H31 3SR 62 # 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 3SR C29 C30 DOUB Y N 1 3SR C29 C28 SING Y N 2 3SR C30 O31 SING Y N 3 3SR C28 C27 DOUB Y N 4 3SR O31 C27 SING Y N 5 3SR C27 C26 SING N N 6 3SR C26 O32 DOUB N N 7 3SR C26 N23 SING N N 8 3SR C24 N23 SING N N 9 3SR C24 C25 SING N N 10 3SR N23 C22 SING N N 11 3SR C25 N20 SING N N 12 3SR C22 C21 SING N N 13 3SR C12 N4 SING N N 14 3SR N20 C19 SING N N 15 3SR N20 C21 SING N N 16 3SR N9 C8 DOUB Y N 17 3SR N9 C3 SING Y N 18 3SR C19 C8 SING N N 19 3SR N4 C3 SING N N 20 3SR N4 C5 SING N N 21 3SR C8 N7 SING Y N 22 3SR C3 C2 DOUB Y N 23 3SR O11 C5 DOUB N N 24 3SR C5 N6 SING N N 25 3SR N7 C2 SING Y N 26 3SR N7 C14 SING N N 27 3SR C2 C1 SING N N 28 3SR C15 C14 SING N N 29 3SR C15 C16 SING N N 30 3SR N6 C1 SING N N 31 3SR N6 C13 SING N N 32 3SR C1 O10 DOUB N N 33 3SR C18 C16 SING N N 34 3SR C16 C17 SING N N 35 3SR C16 H1 SING N N 36 3SR C17 H2 SING N N 37 3SR C17 H3 SING N N 38 3SR C17 H4 SING N N 39 3SR C18 H5 SING N N 40 3SR C18 H6 SING N N 41 3SR C18 H7 SING N N 42 3SR C19 H8 SING N N 43 3SR C19 H9 SING N N 44 3SR C21 H10 SING N N 45 3SR C21 H11 SING N N 46 3SR C30 H12 SING N N 47 3SR C29 H13 SING N N 48 3SR C28 H14 SING N N 49 3SR C22 H15 SING N N 50 3SR C22 H16 SING N N 51 3SR C24 H17 SING N N 52 3SR C24 H18 SING N N 53 3SR C25 H19 SING N N 54 3SR C25 H20 SING N N 55 3SR C14 H22 SING N N 56 3SR C14 H23 SING N N 57 3SR C15 H24 SING N N 58 3SR C15 H25 SING N N 59 3SR C12 H26 SING N N 60 3SR C12 H27 SING N N 61 3SR C12 H28 SING N N 62 3SR C13 H29 SING N N 63 3SR C13 H30 SING N N 64 3SR C13 H31 SING N N 65 # 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 3SR SMILES ACDLabs 12.01 "O=C(N3CCN(Cc2nc1N(C(=O)N(C(=O)c1n2CCC(C)C)C)C)CC3)c4occc4" 3SR InChI InChI 1.03 "InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3" 3SR InChIKey InChI 1.03 AGUUKKXWABRVBZ-UHFFFAOYSA-N 3SR SMILES_CANONICAL CACTVS 3.385 "CC(C)CCn1c(CN2CCN(CC2)C(=O)c3occc3)nc4N(C)C(=O)N(C)C(=O)c14" 3SR SMILES CACTVS 3.385 "CC(C)CCn1c(CN2CCN(CC2)C(=O)c3occc3)nc4N(C)C(=O)N(C)C(=O)c14" 3SR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)c4ccco4" 3SR SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)c4ccco4" # 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 3SR "SYSTEMATIC NAME" ACDLabs 12.01 "8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione" 3SR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "8-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)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 3SR "Create component" 2014-10-20 RCSB 3SR "Initial release" 2015-02-11 RCSB #