data_DYZ # _chem_comp.id DYZ _chem_comp.name "7-ethyl-3-(phenylmethyl)purine-2,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-05 _chem_comp.pdbx_modified_date 2018-06-15 _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 270.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DYZ _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 6FNX _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 DYZ C4 C1 C 0 1 Y N N -12.360 -6.181 0.594 0.672 -0.211 -0.812 C4 DYZ 1 DYZ C5 C2 C 0 1 Y N N -13.273 -5.418 0.077 1.874 0.084 -0.179 C5 DYZ 2 DYZ C6 C3 C 0 1 N N N -14.541 -5.238 0.524 2.039 1.347 0.430 C6 DYZ 3 DYZ C8 C4 C 0 1 Y N N -11.416 -5.451 -1.082 1.952 -1.944 -1.010 C8 DYZ 4 DYZ N1 N1 N 0 1 N N N -14.810 -5.970 1.757 1.026 2.238 0.383 N1 DYZ 5 DYZ N3 N2 N 0 1 N N N -12.658 -6.951 1.823 -0.329 0.747 -0.826 N3 DYZ 6 DYZ CAN C5 C 0 1 N N N -13.035 -2.545 -1.334 3.980 -1.669 1.645 CAN DYZ 7 DYZ CAM C6 C 0 1 N N N -13.095 -3.900 -1.965 4.033 -1.205 0.188 CAM DYZ 8 DYZ N7 N3 N 0 1 Y N N -12.617 -4.928 -1.073 2.670 -1.035 -0.321 N7 DYZ 9 DYZ N9 N4 N 0 1 Y N N -11.189 -6.228 -0.022 0.776 -1.449 -1.301 N9 DYZ 10 DYZ O6 O1 O 0 1 N N N -15.482 -4.529 0.170 3.082 1.629 0.990 O6 DYZ 11 DYZ C2 C7 C 0 1 N N N -13.852 -6.799 2.351 -0.131 1.939 -0.232 C2 DYZ 12 DYZ O2 O2 O 0 1 N N N -14.149 -7.382 3.398 -1.021 2.767 -0.254 O2 DYZ 13 DYZ CAK C8 C 0 1 N N N -11.532 -7.694 2.482 -1.605 0.461 -1.486 CAK DYZ 14 DYZ CAL C9 C 0 1 Y N N -10.702 -6.773 3.268 -2.557 -0.156 -0.494 CAL DYZ 15 DYZ CAP C10 C 0 1 Y N N -11.108 -6.270 4.532 -3.391 0.650 0.257 CAP DYZ 16 DYZ CAQ C11 C 0 1 Y N N -10.329 -5.401 5.292 -4.264 0.084 1.167 CAQ DYZ 17 DYZ CAR C12 C 0 1 Y N N -9.166 -4.918 4.904 -4.303 -1.288 1.326 CAR DYZ 18 DYZ CAS C13 C 0 1 Y N N -8.702 -5.461 3.733 -3.469 -2.095 0.574 CAS DYZ 19 DYZ CAT C14 C 0 1 Y N N -9.387 -6.352 2.855 -2.600 -1.529 -0.340 CAT DYZ 20 DYZ H1 H1 H 0 1 N N N -10.690 -5.273 -1.861 2.296 -2.931 -1.283 H1 DYZ 21 DYZ H2 H2 H 0 1 N N N -15.706 -5.876 2.191 1.135 3.106 0.800 H2 DYZ 22 DYZ H3 H3 H 0 1 N N N -13.407 -1.792 -2.045 4.995 -1.795 2.023 H3 DYZ 23 DYZ H4 H4 H 0 1 N N N -13.659 -2.534 -0.428 3.459 -0.923 2.245 H4 DYZ 24 DYZ H5 H5 H 0 1 N N N -11.994 -2.312 -1.064 3.450 -2.619 1.704 H5 DYZ 25 DYZ H6 H6 H 0 1 N N N -14.138 -4.121 -2.236 4.564 -0.255 0.128 H6 DYZ 26 DYZ H7 H7 H 0 1 N N N -12.473 -3.898 -2.872 4.554 -1.951 -0.413 H7 DYZ 27 DYZ H8 H8 H 0 1 N N N -11.947 -8.465 3.147 -2.031 1.388 -1.870 H8 DYZ 28 DYZ H9 H9 H 0 1 N N N -10.912 -8.171 1.709 -1.440 -0.232 -2.311 H9 DYZ 29 DYZ H10 H10 H 0 1 N N N -12.067 -6.576 4.923 -3.360 1.723 0.134 H10 DYZ 30 DYZ H11 H11 H 0 1 N N N -10.702 -5.104 6.261 -4.915 0.715 1.755 H11 DYZ 31 DYZ H12 H12 H 0 1 N N N -8.627 -4.163 5.458 -4.985 -1.731 2.037 H12 DYZ 32 DYZ H13 H13 H 0 1 N N N -7.700 -5.181 3.442 -3.500 -3.167 0.698 H13 DYZ 33 DYZ H14 H14 H 0 1 N N N -8.944 -6.693 1.931 -1.952 -2.159 -0.931 H14 DYZ 34 # 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 DYZ CAM CAN SING N N 1 DYZ CAM N7 SING N N 2 DYZ C8 N7 SING Y N 3 DYZ C8 N9 DOUB Y N 4 DYZ N7 C5 SING Y N 5 DYZ N9 C4 SING Y N 6 DYZ C5 C6 SING N N 7 DYZ C5 C4 DOUB Y N 8 DYZ O6 C6 DOUB N N 9 DYZ C6 N1 SING N N 10 DYZ C4 N3 SING N N 11 DYZ N1 C2 SING N N 12 DYZ N3 C2 SING N N 13 DYZ N3 CAK SING N N 14 DYZ C2 O2 DOUB N N 15 DYZ CAK CAL SING N N 16 DYZ CAT CAL DOUB Y N 17 DYZ CAT CAS SING Y N 18 DYZ CAL CAP SING Y N 19 DYZ CAS CAR DOUB Y N 20 DYZ CAP CAQ DOUB Y N 21 DYZ CAR CAQ SING Y N 22 DYZ C8 H1 SING N N 23 DYZ N1 H2 SING N N 24 DYZ CAN H3 SING N N 25 DYZ CAN H4 SING N N 26 DYZ CAN H5 SING N N 27 DYZ CAM H6 SING N N 28 DYZ CAM H7 SING N N 29 DYZ CAK H8 SING N N 30 DYZ CAK H9 SING N N 31 DYZ CAP H10 SING N N 32 DYZ CAQ H11 SING N N 33 DYZ CAR H12 SING N N 34 DYZ CAS H13 SING N N 35 DYZ CAT H14 SING N N 36 # 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 DYZ InChI InChI 1.03 "InChI=1S/C14H14N4O2/c1-2-17-9-15-12-11(17)13(19)16-14(20)18(12)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,19,20)" DYZ InChIKey InChI 1.03 XEPOHOPPWDSWQR-UHFFFAOYSA-N DYZ SMILES_CANONICAL CACTVS 3.385 "CCn1cnc2N(Cc3ccccc3)C(=O)NC(=O)c12" DYZ SMILES CACTVS 3.385 "CCn1cnc2N(Cc3ccccc3)C(=O)NC(=O)c12" DYZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1cnc2c1C(=O)NC(=O)N2Cc3ccccc3" DYZ SMILES "OpenEye OEToolkits" 2.0.6 "CCn1cnc2c1C(=O)NC(=O)N2Cc3ccccc3" # 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 DYZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-ethyl-3-(phenylmethyl)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 DYZ "Create component" 2018-02-05 EBI DYZ "Initial release" 2018-06-20 RCSB #