data_29H # _chem_comp.id 29H _chem_comp.name "2-aminopyrimido[4,5-d]pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-11 _chem_comp.pdbx_modified_date 2014-07-11 _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 163.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 29H _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 4LX6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 29H NAH NAH N 0 1 N N N 30.705 17.038 13.864 1.857 0.734 0.002 NAH 29H 1 29H CAJ CAJ C 0 1 N N N 30.124 16.840 15.113 0.664 1.375 0.001 CAJ 29H 2 29H OAB OAB O 0 1 N N N 29.361 15.884 15.287 0.598 2.590 -0.000 OAB 29H 3 29H C5 C5 C 0 1 Y N N 30.441 17.733 16.134 -0.546 0.545 0.001 C5 29H 4 29H C6 C6 C 0 1 Y N N 29.885 17.564 17.390 -1.829 1.083 -0.001 C6 29H 5 29H N1 N1 N 0 1 Y N N 30.209 18.487 18.414 -2.859 0.250 -0.002 N1 29H 6 29H C2 C2 C 0 1 Y N N 31.091 19.549 18.146 -2.685 -1.060 -0.001 C2 29H 7 29H N3 N3 N 0 1 Y N N 31.633 19.689 16.854 -1.495 -1.621 0.001 N3 29H 8 29H C4 C4 C 0 1 Y N N 31.319 18.799 15.892 -0.396 -0.865 0.001 C4 29H 9 29H NAG NAG N 0 1 N N N 31.854 18.964 14.674 0.839 -1.389 0.002 NAG 29H 10 29H CAI CAI C 0 1 N N N 31.583 18.125 13.675 1.909 -0.628 -0.003 CAI 29H 11 29H NAA NAA N 0 1 N N N 32.145 18.340 12.494 3.137 -1.233 -0.002 NAA 29H 12 29H H1 H1 H 0 1 N N N 30.502 16.416 13.108 2.680 1.247 0.002 H1 29H 13 29H H2 H2 H 0 1 N N N 29.214 16.741 17.586 -1.982 2.153 -0.001 H2 29H 14 29H H3 H3 H 0 1 N N N 31.350 20.251 18.924 -3.557 -1.697 -0.001 H3 29H 15 29H H4 H4 H 0 1 N N N 32.758 19.119 12.367 3.944 -0.693 0.002 H4 29H 16 29H H5 H5 H 0 1 N N N 31.956 17.723 11.730 3.202 -2.201 -0.005 H5 29H 17 # 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 29H NAA CAI SING N N 1 29H CAI NAH SING N N 2 29H CAI NAG DOUB N N 3 29H NAH CAJ SING N N 4 29H NAG C4 SING N N 5 29H CAJ OAB DOUB N N 6 29H CAJ C5 SING N N 7 29H C4 C5 DOUB Y N 8 29H C4 N3 SING Y N 9 29H C5 C6 SING Y N 10 29H N3 C2 DOUB Y N 11 29H C6 N1 DOUB Y N 12 29H C2 N1 SING Y N 13 29H NAH H1 SING N N 14 29H C6 H2 SING N N 15 29H C2 H3 SING N N 16 29H NAA H4 SING N N 17 29H NAA H5 SING N N 18 # 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 29H SMILES ACDLabs 12.01 "O=C1c2cncnc2N=C(N)N1" 29H InChI InChI 1.03 "InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)1-8-2-9-4/h1-2H,(H3,7,8,9,10,11,12)" 29H InChIKey InChI 1.03 HHOGMIYMABYION-UHFFFAOYSA-N 29H SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2ncncc2C(=O)N1" 29H SMILES CACTVS 3.385 "NC1=Nc2ncncc2C(=O)N1" 29H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c2c(ncn1)N=C(NC2=O)N" 29H SMILES "OpenEye OEToolkits" 1.7.6 "c1c2c(ncn1)N=C(NC2=O)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 29H "SYSTEMATIC NAME" ACDLabs 12.01 "2-aminopyrimido[4,5-d]pyrimidin-4(3H)-one" 29H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-3H-pyrimido[4,5-d]pyrimidin-4-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 29H "Create component" 2013-09-11 RCSB 29H "Initial release" 2014-07-16 RCSB #