data_PMU # _chem_comp.id PMU _chem_comp.name "(3S,4S)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4-hydroxyphenyl}pyrrolidine-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-23 _chem_comp.pdbx_modified_date 2011-07-15 _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 330.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PMU _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 3S2P _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 PMU C1 C1 C 0 1 N N N 28.155 27.294 25.768 2.791 1.359 0.070 C1 PMU 1 PMU N1 N1 N 0 1 N N N 26.895 28.053 25.738 2.969 0.154 0.908 N1 PMU 2 PMU O1 O1 O 0 1 N N N 24.186 29.911 30.276 -1.360 -3.265 0.454 O1 PMU 3 PMU C2 C2 C 0 1 Y N N 24.813 29.399 29.159 -0.299 -2.423 0.565 C2 PMU 4 PMU O2 O2 O 0 1 N N N 27.295 27.640 22.225 6.266 0.375 -0.486 O2 PMU 5 PMU C3 C3 C 0 1 Y N N 25.995 30.072 28.728 0.936 -2.912 0.958 C3 PMU 6 PMU O3 O3 O 0 1 N N N 29.817 27.200 23.961 4.178 2.466 -1.627 O3 PMU 7 PMU C4 C4 C 0 1 Y N N 26.715 29.628 27.581 2.016 -2.059 1.071 C4 PMU 8 PMU C5 C5 C 0 1 Y N N 26.239 28.497 26.868 1.871 -0.705 0.791 C5 PMU 9 PMU C6 C6 C 0 1 Y N N 25.064 27.836 27.311 0.640 -0.205 0.398 C6 PMU 10 PMU C7 C7 C 0 1 Y N N 24.312 28.259 28.462 -0.451 -1.063 0.277 C7 PMU 11 PMU C8 C8 C 0 1 N N N 26.376 28.309 24.387 4.215 -0.521 0.500 C8 PMU 12 PMU C9 C9 C 0 1 N N S 28.437 27.056 24.272 4.219 1.725 -0.405 C9 PMU 13 PMU C10 C10 C 0 1 N N S 27.613 28.120 23.521 4.845 0.323 -0.628 C10 PMU 14 PMU C11 C11 C 0 1 N N N 20.781 24.532 28.060 -4.119 2.334 0.587 C11 PMU 15 PMU C12 C12 C 0 1 N N N 21.672 24.038 26.903 -4.865 1.983 1.876 C12 PMU 16 PMU C15 C15 C 0 1 Y N N 23.050 27.536 28.920 -1.769 -0.536 -0.148 C15 PMU 17 PMU N16 N16 N 0 1 Y N N 22.312 27.937 30.052 -2.477 -1.163 -1.085 N16 PMU 18 PMU C17 C17 C 0 1 Y N N 21.204 27.270 30.445 -3.655 -0.693 -1.467 C17 PMU 19 PMU C18 C18 C 0 1 N N N 19.355 24.832 27.565 -3.004 3.334 0.900 C18 PMU 20 PMU N18 N18 N 0 1 Y N N 20.708 26.196 29.821 -4.169 0.408 -0.939 N18 PMU 21 PMU C19 C19 C 0 1 Y N N 21.374 25.763 28.723 -3.520 1.083 -0.003 C19 PMU 22 PMU C20 C20 C 0 1 Y N N 22.552 26.408 28.240 -2.290 0.626 0.431 C20 PMU 23 PMU N21 N21 N 0 1 N N N 20.530 27.653 31.516 -4.366 -1.369 -2.443 N21 PMU 24 PMU H1 H1 H 0 1 N N N 28.964 27.861 26.252 2.152 1.136 -0.785 H1 PMU 25 PMU H1A H1A H 0 1 N N N 28.051 26.349 26.321 2.367 2.172 0.659 H1A PMU 26 PMU HO1 HO1 H 0 1 N N N 23.416 29.391 30.474 -1.876 -3.357 1.267 HO1 PMU 27 PMU HO2 HO2 H 0 1 N N N 28.093 27.537 21.720 6.698 -0.488 -0.541 HO2 PMU 28 PMU H3 H3 H 0 1 N N N 26.349 30.931 29.279 1.055 -3.963 1.176 H3 PMU 29 PMU HO3 HO3 H 0 1 N N N 29.951 27.046 23.033 3.710 3.310 -1.559 HO3 PMU 30 PMU H4 H4 H 0 1 N N N 27.608 30.144 27.260 2.977 -2.444 1.377 H4 PMU 31 PMU H6 H6 H 0 1 N N N 24.718 26.975 26.758 0.527 0.847 0.181 H6 PMU 32 PMU H8 H8 H 0 1 N N N 25.574 27.607 24.116 4.899 -0.580 1.346 H8 PMU 33 PMU H8A H8A H 0 1 N N N 25.960 29.323 24.292 3.990 -1.523 0.133 H8A PMU 34 PMU H9 H9 H 0 1 N N N 28.163 26.030 23.985 4.758 2.276 0.365 H9 PMU 35 PMU H10 H10 H 0 1 N N N 28.142 29.073 23.371 4.570 -0.074 -1.605 H10 PMU 36 PMU H11 H11 H 0 1 N N N 20.732 23.726 28.807 -4.814 2.776 -0.126 H11 PMU 37 PMU H12 H12 H 0 1 N N N 22.684 23.831 27.281 -5.298 2.888 2.303 H12 PMU 38 PMU H12A H12A H 0 0 N N N 21.244 23.118 26.478 -5.659 1.270 1.654 H12A PMU 39 PMU H12B H12B H 0 0 N N N 21.724 24.813 26.124 -4.170 1.541 2.590 H12B PMU 40 PMU H18 H18 H 0 1 N N N 18.740 25.182 28.407 -2.309 2.893 1.613 H18 PMU 41 PMU H18A H18A H 0 0 N N N 19.393 25.611 26.790 -2.473 3.584 -0.019 H18A PMU 42 PMU H18B H18B H 0 0 N N N 18.913 23.917 27.144 -3.437 4.239 1.327 H18B PMU 43 PMU H20 H20 H 0 1 N N N 23.057 26.034 27.361 -1.742 1.155 1.197 H20 PMU 44 PMU HN21 HN21 H 0 0 N N N 20.973 28.453 31.921 -4.001 -2.176 -2.838 HN21 PMU 45 PMU HN2A HN2A H 0 0 N N N 19.594 27.888 31.254 -5.230 -1.036 -2.731 HN2A PMU 46 # 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 PMU C1 N1 SING N N 1 PMU C1 C9 SING N N 2 PMU N1 C5 SING N N 3 PMU N1 C8 SING N N 4 PMU O1 C2 SING N N 5 PMU C2 C3 DOUB Y N 6 PMU C2 C7 SING Y N 7 PMU O2 C10 SING N N 8 PMU C3 C4 SING Y N 9 PMU O3 C9 SING N N 10 PMU C4 C5 DOUB Y N 11 PMU C5 C6 SING Y N 12 PMU C6 C7 DOUB Y N 13 PMU C7 C15 SING Y N 14 PMU C8 C10 SING N N 15 PMU C9 C10 SING N N 16 PMU C11 C12 SING N N 17 PMU C11 C18 SING N N 18 PMU C11 C19 SING N N 19 PMU C15 N16 DOUB Y N 20 PMU C15 C20 SING Y N 21 PMU N16 C17 SING Y N 22 PMU C17 N18 DOUB Y N 23 PMU C17 N21 SING N N 24 PMU N18 C19 SING Y N 25 PMU C19 C20 DOUB Y N 26 PMU C1 H1 SING N N 27 PMU C1 H1A SING N N 28 PMU O1 HO1 SING N N 29 PMU O2 HO2 SING N N 30 PMU C3 H3 SING N N 31 PMU O3 HO3 SING N N 32 PMU C4 H4 SING N N 33 PMU C6 H6 SING N N 34 PMU C8 H8 SING N N 35 PMU C8 H8A SING N N 36 PMU C9 H9 SING N N 37 PMU C10 H10 SING N N 38 PMU C11 H11 SING N N 39 PMU C12 H12 SING N N 40 PMU C12 H12A SING N N 41 PMU C12 H12B SING N N 42 PMU C18 H18 SING N N 43 PMU C18 H18A SING N N 44 PMU C18 H18B SING N N 45 PMU C20 H20 SING N N 46 PMU N21 HN21 SING N N 47 PMU N21 HN2A SING N N 48 # 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 PMU SMILES ACDLabs 12.01 "n1c(cc(nc1N)c2c(O)ccc(c2)N3CC(O)C(O)C3)C(C)C" PMU SMILES_CANONICAL CACTVS 3.370 "CC(C)c1cc(nc(N)n1)c2cc(ccc2O)N3C[C@H](O)[C@@H](O)C3" PMU SMILES CACTVS 3.370 "CC(C)c1cc(nc(N)n1)c2cc(ccc2O)N3C[CH](O)[CH](O)C3" PMU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)c1cc(nc(n1)N)c2cc(ccc2O)N3C[C@@H]([C@H](C3)O)O" PMU SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)c1cc(nc(n1)N)c2cc(ccc2O)N3CC(C(C3)O)O" PMU InChI InChI 1.03 "InChI=1S/C17H22N4O3/c1-9(2)12-6-13(20-17(18)19-12)11-5-10(3-4-14(11)22)21-7-15(23)16(24)8-21/h3-6,9,15-16,22-24H,7-8H2,1-2H3,(H2,18,19,20)/t15-,16-/m0/s1" PMU InChIKey InChI 1.03 VIUGBRHEHAGOFV-HOTGVXAUSA-N # 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 PMU "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4S)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4-hydroxyphenyl}pyrrolidine-3,4-diol" PMU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3S,4S)-1-[3-(2-azanyl-6-propan-2-yl-pyrimidin-4-yl)-4-oxidanyl-phenyl]pyrrolidine-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PMU "Create component" 2011-05-23 PDBJ PMU "Modify aromatic_flag" 2011-06-04 RCSB PMU "Modify descriptor" 2011-06-04 RCSB #