data_958 # _chem_comp.id 958 _chem_comp.name "8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms TH5427 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 395.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 958 _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 5NQR _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 958 C4 C1 C 0 1 Y N N 86.821 14.941 111.469 3.020 -0.092 0.591 C4 958 1 958 C5 C2 C 0 1 Y N N 85.950 15.492 110.616 2.089 -0.205 -0.435 C5 958 2 958 C6 C3 C 0 1 N N N 84.767 15.909 111.099 1.814 -1.474 -0.977 C6 958 3 958 C8 C4 C 0 1 Y N N 87.744 14.945 109.534 2.276 1.905 0.175 C8 958 4 958 N1 N1 N 0 1 N N N 84.476 15.771 112.403 2.459 -2.553 -0.489 N1 958 5 958 N3 N2 N 0 1 N N N 86.534 14.802 112.769 3.650 -1.238 1.050 N3 958 6 958 CAV C5 C 0 1 N N N 79.988 18.833 105.130 -7.229 0.201 1.570 CAV 958 7 958 CAT C6 C 0 1 Y N N 80.294 17.480 105.180 -6.024 -0.390 0.885 CAT 958 8 958 CAU C7 C 0 1 Y N N 81.443 17.050 105.832 -4.941 0.410 0.585 CAU 958 9 958 CAS C8 C 0 1 Y N N 79.455 16.555 104.573 -6.003 -1.736 0.563 CAS 958 10 958 CAR C9 C 0 1 Y N N 79.763 15.201 104.624 -4.901 -2.286 -0.065 CAR 958 11 958 CAQ C10 C 0 1 Y N N 80.910 14.768 105.280 -3.813 -1.495 -0.375 CAQ 958 12 958 CAP C11 C 0 1 Y N N 81.743 15.693 105.897 -3.826 -0.139 -0.049 CAP 958 13 958 CAN C12 C 0 1 Y N N 82.854 15.308 106.518 -2.661 0.713 -0.373 CAN 958 14 958 OAO O1 O 0 1 Y N N 83.693 16.129 106.987 -1.527 0.318 -0.985 OAO 958 15 958 NAM N3 N 0 1 Y N N 83.282 14.057 106.700 -2.542 1.996 -0.123 NAM 958 16 958 NAL N4 N 0 1 Y N N 84.380 14.115 107.311 -1.397 2.405 -0.543 NAL 958 17 958 CAK C13 C 0 1 Y N N 84.637 15.407 107.506 -0.747 1.409 -1.076 CAK 958 18 958 CAJ C14 C 0 1 N N N 85.851 16.063 108.161 0.629 1.469 -1.687 CAJ 958 19 958 N7 N5 N 0 1 Y N N 86.505 15.469 109.384 1.626 1.079 -0.687 N7 958 20 958 O6 O2 O 0 1 N N N 83.911 16.427 110.382 1.002 -1.597 -1.877 O6 958 21 958 CAY C15 C 0 1 N N N 83.167 16.231 112.921 2.177 -3.877 -1.050 CAY 958 22 958 C2 C16 C 0 1 N N N 85.358 15.218 113.242 3.357 -2.433 0.504 C2 958 23 958 O2 O3 O 0 1 N N N 85.092 15.092 114.436 3.920 -3.428 0.919 O2 958 24 958 CAW C17 C 0 1 N N N 87.526 14.188 113.681 4.636 -1.148 2.130 CAW 958 25 958 N9 N6 N 0 1 Y N N 87.910 14.602 110.802 3.100 1.198 0.921 N9 958 26 958 NBA N7 N 0 1 N N N 88.745 14.659 108.673 2.106 3.269 0.251 NBA 958 27 958 CBC C18 C 0 1 N N N 89.974 14.112 109.268 2.598 3.790 1.533 CBC 958 28 958 CBB C19 C 0 1 N N N 88.677 14.890 107.217 2.761 3.944 -0.877 CBB 958 29 958 H1 H1 H 0 1 N N N 79.370 19.102 105.999 -7.933 0.560 0.820 H1 958 30 958 H2 H2 H 0 1 N N N 80.918 19.420 105.146 -7.709 -0.562 2.183 H2 958 31 958 H3 H3 H 0 1 N N N 79.433 19.049 104.205 -6.916 1.031 2.203 H3 958 32 958 H4 H4 H 0 1 N N N 82.105 17.771 106.289 -4.957 1.460 0.840 H4 958 33 958 H5 H5 H 0 1 N N N 78.564 16.888 104.062 -6.852 -2.359 0.804 H5 958 34 958 H6 H6 H 0 1 N N N 79.109 14.482 104.152 -4.891 -3.337 -0.314 H6 958 35 958 H7 H7 H 0 1 N N N 81.153 13.716 105.310 -2.953 -1.926 -0.866 H7 958 36 958 H8 H8 H 0 1 N N N 86.631 16.115 107.387 0.680 0.788 -2.536 H8 958 37 958 H9 H9 H 0 1 N N N 85.541 17.081 108.439 0.832 2.486 -2.025 H9 958 38 958 H10 H10 H 0 1 N N N 83.111 16.037 114.002 2.855 -4.071 -1.881 H10 958 39 958 H11 H11 H 0 1 N N N 83.058 17.310 112.736 2.319 -4.636 -0.280 H11 958 40 958 H12 H12 H 0 1 N N N 82.359 15.688 112.409 1.147 -3.909 -1.406 H12 958 41 958 H13 H13 H 0 1 N N N 87.117 14.158 114.702 4.133 -1.260 3.091 H13 958 42 958 H14 H14 H 0 1 N N N 87.748 13.164 113.345 5.376 -1.939 2.013 H14 958 43 958 H15 H15 H 0 1 N N N 88.450 14.785 113.673 5.131 -0.178 2.090 H15 958 44 958 H16 H16 H 0 1 N N N 89.841 14.009 110.355 3.659 3.563 1.635 H16 958 45 958 H17 H17 H 0 1 N N N 90.186 13.126 108.829 2.452 4.870 1.567 H17 958 46 958 H18 H18 H 0 1 N N N 90.814 14.792 109.064 2.047 3.323 2.350 H18 958 47 958 H19 H19 H 0 1 N N N 87.690 15.299 106.956 3.840 3.799 -0.811 H19 958 48 958 H20 H20 H 0 1 N N N 89.459 15.605 106.922 2.396 3.524 -1.814 H20 958 49 958 H21 H21 H 0 1 N N N 88.831 13.938 106.687 2.535 5.010 -0.844 H21 958 50 # # 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 958 CAS CAR DOUB Y N 1 958 CAS CAT SING Y N 2 958 CAR CAQ SING Y N 3 958 CAV CAT SING N N 4 958 CAT CAU DOUB Y N 5 958 CAQ CAP DOUB Y N 6 958 CAU CAP SING Y N 7 958 CAP CAN SING N N 8 958 CAN NAM DOUB Y N 9 958 CAN OAO SING Y N 10 958 NAM NAL SING Y N 11 958 OAO CAK SING Y N 12 958 CBB NBA SING N N 13 958 NAL CAK DOUB Y N 14 958 CAK CAJ SING N N 15 958 CAJ N7 SING N N 16 958 NBA CBC SING N N 17 958 NBA C8 SING N N 18 958 N7 C8 SING Y N 19 958 N7 C5 SING Y N 20 958 C8 N9 DOUB Y N 21 958 O6 C6 DOUB N N 22 958 C5 C6 SING N N 23 958 C5 C4 DOUB Y N 24 958 N9 C4 SING Y N 25 958 C6 N1 SING N N 26 958 C4 N3 SING N N 27 958 N1 CAY SING N N 28 958 N1 C2 SING N N 29 958 N3 C2 SING N N 30 958 N3 CAW SING N N 31 958 C2 O2 DOUB N N 32 958 CAV H1 SING N N 33 958 CAV H2 SING N N 34 958 CAV H3 SING N N 35 958 CAU H4 SING N N 36 958 CAS H5 SING N N 37 958 CAR H6 SING N N 38 958 CAQ H7 SING N N 39 958 CAJ H8 SING N N 40 958 CAJ H9 SING N N 41 958 CAY H10 SING N N 42 958 CAY H11 SING N N 43 958 CAY H12 SING N N 44 958 CAW H13 SING N N 45 958 CAW H14 SING N N 46 958 CAW H15 SING N N 47 958 CBC H16 SING N N 48 958 CBC H17 SING N N 49 958 CBC H18 SING N N 50 958 CBB H19 SING N N 51 958 CBB H20 SING N N 52 958 CBB H21 SING N N 53 # # 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 958 InChI InChI 1.03 "InChI=1S/C19H21N7O3/c1-11-7-6-8-12(9-11)16-22-21-13(29-16)10-26-14-15(20-18(26)23(2)3)24(4)19(28)25(5)17(14)27/h6-9H,10H2,1-5H3" 958 InChIKey InChI 1.03 NHRNLJPTVPQENT-UHFFFAOYSA-N 958 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3oc(nn3)c4cccc(C)c4" 958 SMILES CACTVS 3.385 "CN(C)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3oc(nn3)c4cccc(C)c4" 958 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)c2nnc(o2)Cn3c4c(nc3N(C)C)N(C(=O)N(C4=O)C)C" 958 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)c2nnc(o2)Cn3c4c(nc3N(C)C)N(C(=O)N(C4=O)C)C" # _pdbx_chem_comp_identifier.comp_id 958 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]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 958 "Create component" 2017-04-21 RCSB 958 "Modify synonyms" 2017-04-24 EBI 958 "Modify synonyms" 2017-05-06 EBI 958 "Initial release" 2018-01-31 RCSB 958 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 958 _pdbx_chem_comp_synonyms.name TH5427 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##