data_5OU # _chem_comp.id 5OU _chem_comp.name "3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-30 _chem_comp.pdbx_modified_date 2016-01-15 _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 304.732 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5OU _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 5EIS _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 5OU C4 C1 C 0 1 Y N N -24.385 -6.827 77.243 -1.434 -0.006 -0.885 C4 5OU 1 5OU C5 C2 C 0 1 Y N N -23.516 -5.916 77.826 -2.544 0.084 -0.055 C5 5OU 2 5OU C6 C3 C 0 1 N N N -22.281 -5.750 77.326 -2.807 -0.960 0.858 C6 5OU 3 5OU C8 C4 C 0 1 Y N N -25.418 -5.951 78.908 -2.432 1.859 -1.338 C8 5OU 4 5OU N1 N1 N 0 1 N N N -21.947 -6.494 76.162 -1.975 -2.021 0.903 N1 5OU 5 5OU N3 N2 N 0 1 N N N -24.026 -7.542 76.151 -0.614 -1.119 -0.787 N3 5OU 6 5OU CAU C5 C 0 1 N N N -23.836 -3.007 79.169 -4.012 2.570 1.531 CAU 5OU 7 5OU CAT C6 C 0 1 N N N -23.664 -4.380 79.797 -4.377 1.818 0.250 CAT 5OU 8 5OU N7 N3 N 0 1 Y N N -24.187 -5.395 78.875 -3.161 1.280 -0.364 N7 5OU 9 5OU N9 N4 N 0 1 Y N N -25.559 -6.833 77.929 -1.413 1.095 -1.641 N9 5OU 10 5OU O6 O1 O 0 1 N N N -21.359 -4.984 77.740 -3.774 -0.903 1.596 O6 5OU 11 5OU C2 C7 C 0 1 N N N -22.847 -7.376 75.589 -0.904 -2.095 0.094 C2 5OU 12 5OU O2 O2 O 0 1 N N N -22.435 -7.964 74.607 -0.173 -3.064 0.166 O2 5OU 13 5OU CAI C8 C 0 1 N N N -25.029 -8.423 75.532 0.563 -1.239 -1.651 CAI 5OU 14 5OU CAJ C9 C 0 1 Y N N -25.826 -7.672 74.610 1.753 -0.615 -0.969 CAJ 5OU 15 5OU CAK C10 C 0 1 Y N N -26.996 -7.040 75.014 2.561 -1.383 -0.151 CAK 5OU 16 5OU CAL C11 C 0 1 Y N N -27.724 -6.296 74.089 3.653 -0.811 0.475 CAL 5OU 17 5OU CAM C12 C 0 1 Y N N -27.341 -6.114 72.782 3.936 0.529 0.284 CAM 5OU 18 5OU CL CL1 CL 0 0 N N N -28.381 -5.137 71.623 5.307 1.247 1.070 CL 5OU 19 5OU CAN C13 C 0 1 Y N N -26.161 -6.712 72.365 3.127 1.297 -0.535 CAN 5OU 20 5OU CAO C14 C 0 1 Y N N -25.392 -7.485 73.292 2.039 0.723 -1.165 CAO 5OU 21 5OU H1 H1 H 0 1 N N N -26.182 -5.710 79.632 -2.654 2.810 -1.799 H1 5OU 22 5OU H2 H2 H 0 1 N N N -21.044 -6.378 75.749 -2.152 -2.740 1.528 H2 5OU 23 5OU H3 H3 H 0 1 N N N -23.447 -2.239 79.853 -3.334 3.389 1.291 H3 5OU 24 5OU H4 H4 H 0 1 N N N -23.283 -2.966 78.219 -4.917 2.970 1.988 H4 5OU 25 5OU H5 H5 H 0 1 N N N -24.904 -2.822 78.979 -3.525 1.888 2.227 H5 5OU 26 5OU H6 H6 H 0 1 N N N -24.218 -4.424 80.746 -5.055 0.999 0.491 H6 5OU 27 5OU H7 H7 H 0 1 N N N -22.597 -4.568 79.986 -4.865 2.500 -0.446 H7 5OU 28 5OU H8 H8 H 0 1 N N N -25.676 -8.847 76.314 0.766 -2.293 -1.844 H8 5OU 29 5OU H9 H9 H 0 1 N N N -24.520 -9.238 74.996 0.375 -0.726 -2.594 H9 5OU 30 5OU H10 H10 H 0 1 N N N -27.337 -7.125 76.035 2.339 -2.429 -0.001 H10 5OU 31 5OU H11 H11 H 0 1 N N N -28.644 -5.835 74.418 4.284 -1.411 1.115 H11 5OU 32 5OU H12 H12 H 0 1 N N N -25.824 -6.595 71.346 3.348 2.343 -0.685 H12 5OU 33 5OU H13 H13 H 0 1 N N N -24.463 -7.931 72.970 1.407 1.322 -1.804 H13 5OU 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 5OU CL CAM SING N N 1 5OU CAN CAM DOUB Y N 2 5OU CAN CAO SING Y N 3 5OU CAM CAL SING Y N 4 5OU CAO CAJ DOUB Y N 5 5OU CAL CAK DOUB Y N 6 5OU O2 C2 DOUB N N 7 5OU CAJ CAK SING Y N 8 5OU CAJ CAI SING N N 9 5OU CAI N3 SING N N 10 5OU C2 N3 SING N N 11 5OU C2 N1 SING N N 12 5OU N3 C4 SING N N 13 5OU N1 C6 SING N N 14 5OU C4 C5 DOUB Y N 15 5OU C4 N9 SING Y N 16 5OU C6 O6 DOUB N N 17 5OU C6 C5 SING N N 18 5OU C5 N7 SING Y N 19 5OU N9 C8 DOUB Y N 20 5OU N7 C8 SING Y N 21 5OU N7 CAT SING N N 22 5OU CAU CAT SING N N 23 5OU C8 H1 SING N N 24 5OU N1 H2 SING N N 25 5OU CAU H3 SING N N 26 5OU CAU H4 SING N N 27 5OU CAU H5 SING N N 28 5OU CAT H6 SING N N 29 5OU CAT H7 SING N N 30 5OU CAI H8 SING N N 31 5OU CAI H9 SING N N 32 5OU CAK H10 SING N N 33 5OU CAL H11 SING N N 34 5OU CAN H12 SING N N 35 5OU CAO H13 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 5OU InChI InChI 1.03 "InChI=1S/C14H13ClN4O2/c1-2-18-8-16-12-11(18)13(20)17-14(21)19(12)7-9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,17,20,21)" 5OU InChIKey InChI 1.03 ZUHFEYWVQFKDLX-UHFFFAOYSA-N 5OU SMILES_CANONICAL CACTVS 3.385 "CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12" 5OU SMILES CACTVS 3.385 "CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12" 5OU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl" 5OU SMILES "OpenEye OEToolkits" 2.0.4 "CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl" # 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 5OU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[(4-chlorophenyl)methyl]-7-ethyl-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 5OU "Create component" 2015-10-30 EBI 5OU "Initial release" 2016-01-20 RCSB #