data_UAN # _chem_comp.id UAN _chem_comp.name "9-METHYL-2-(METHYLAMINO)-1H-PURIN-6-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-06 _chem_comp.pdbx_modified_date 2016-07-15 _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 179.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UAN _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 5FSL _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 UAN O O O 0 1 N N N 17.462 19.573 6.199 -0.222 -2.991 0.001 O UAN 1 UAN C2 C2 C 0 1 N N N 17.038 20.152 5.183 0.053 -1.803 0.002 C2 UAN 2 UAN N1 N1 N 0 1 N N N 17.818 21.051 4.463 1.339 -1.390 -0.001 N1 UAN 3 UAN C3 C3 C 0 1 Y N N 15.701 20.007 4.612 -0.967 -0.823 0.001 C3 UAN 4 UAN N4 N4 N 0 1 Y N N 14.675 19.127 4.914 -2.322 -0.871 -0.002 N4 UAN 5 UAN C5 C5 C 0 1 Y N N 13.742 19.429 4.036 -2.795 0.341 -0.002 C5 UAN 6 UAN N3 N3 N 0 1 Y N N 14.148 20.320 3.097 -1.768 1.239 -0.000 N3 UAN 7 UAN C6 C6 C 0 1 N N N 13.376 20.741 1.927 -1.893 2.699 0.000 C6 UAN 8 UAN C4 C4 C 0 1 Y N N 15.396 20.731 3.473 -0.599 0.527 0.002 C4 UAN 9 UAN N2 N2 N 0 1 N N N 16.193 21.577 2.798 0.697 0.860 0.004 N2 UAN 10 UAN C1 C1 C 0 1 N N N 17.380 21.733 3.356 1.635 -0.060 0.000 C1 UAN 11 UAN N N N 0 1 N N N 18.276 22.497 2.734 2.951 0.330 -0.002 N UAN 12 UAN C C C 0 1 N N N 17.976 23.328 1.580 3.293 1.755 -0.001 C UAN 13 UAN H1 H1 H 0 1 N N N 18.756 21.210 4.771 2.056 -2.044 -0.004 H1 UAN 14 UAN H5 H5 H 0 1 N N N 12.748 19.008 4.061 -3.844 0.598 -0.004 H5 UAN 15 UAN H61C H61C H 0 0 N N N 13.959 21.471 1.346 -1.925 3.060 1.028 H61C UAN 16 UAN H62C H62C H 0 0 N N N 13.155 19.865 1.299 -1.036 3.137 -0.512 H62C UAN 17 UAN H63C H63C H 0 0 N N N 12.434 21.203 2.257 -2.809 2.985 -0.515 H63C UAN 18 UAN H H H 0 1 N N N 19.213 22.499 3.083 3.655 -0.337 -0.004 H UAN 19 UAN HC1 HC1 H 0 1 N N N 18.887 23.855 1.260 2.876 2.229 -0.889 HC1 UAN 20 UAN HC2 HC2 H 0 1 N N N 17.611 22.695 0.758 2.880 2.227 0.891 HC2 UAN 21 UAN HC3 HC3 H 0 1 N N N 17.202 24.063 1.848 4.377 1.868 -0.003 HC3 UAN 22 # 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 UAN O C2 DOUB N N 1 UAN C2 N1 SING N N 2 UAN C2 C3 SING N N 3 UAN N1 C1 SING N N 4 UAN C3 N4 SING Y N 5 UAN C3 C4 DOUB Y N 6 UAN N4 C5 DOUB Y N 7 UAN C5 N3 SING Y N 8 UAN N3 C6 SING N N 9 UAN N3 C4 SING Y N 10 UAN C4 N2 SING N N 11 UAN N2 C1 DOUB N N 12 UAN C1 N SING N N 13 UAN N C SING N N 14 UAN N1 H1 SING N N 15 UAN C5 H5 SING N N 16 UAN C6 H61C SING N N 17 UAN C6 H62C SING N N 18 UAN C6 H63C SING N N 19 UAN N H SING N N 20 UAN C HC1 SING N N 21 UAN C HC2 SING N N 22 UAN C HC3 SING N N 23 # 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 UAN InChI InChI 1.03 "InChI=1S/C7H9N5O/c1-8-7-10-5-4(6(13)11-7)9-3-12(5)2/h3H,1-2H3,(H2,8,10,11,13)" UAN InChIKey InChI 1.03 VUUPVSDSPZJFFN-UHFFFAOYSA-N UAN SMILES_CANONICAL CACTVS 3.385 "CNC1=Nc2n(C)cnc2C(=O)N1" UAN SMILES CACTVS 3.385 "CNC1=Nc2n(C)cnc2C(=O)N1" UAN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC1=Nc2c(ncn2C)C(=O)N1" UAN SMILES "OpenEye OEToolkits" 1.7.6 "CNC1=Nc2c(ncn2C)C(=O)N1" # 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 UAN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "9-methyl-2-(methylamino)-1H-purin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UAN "Create component" 2016-01-06 EBI UAN "Initial release" 2016-07-20 RCSB #