data_B57 # _chem_comp.id B57 _chem_comp.name "2,6-diamino-5-nitropyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H5 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 171.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B57 _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 3H2A _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 B57 O7 O7 O 0 1 N N N -63.301 57.171 137.804 0.367 -2.293 -0.025 O7 B57 1 B57 C1 C1 C 0 1 N N N -63.464 58.396 137.617 -0.204 -1.214 -0.012 C1 B57 2 B57 C6 C6 C 0 1 N N N -62.859 59.148 136.490 0.528 -0.022 0.001 C6 B57 3 B57 N8 N8 N 1 1 N N N -62.073 58.553 135.557 2.009 -0.046 -0.001 N8 B57 4 B57 O10 O10 O -1 1 N N N -61.591 59.222 134.645 2.634 0.994 -0.096 O10 B57 5 B57 O9 O9 O 0 1 N N N -61.838 57.347 135.608 2.601 -1.107 0.092 O9 B57 6 B57 N2 N2 N 0 1 N N N -64.234 59.085 138.472 -1.552 -1.150 -0.015 N2 B57 7 B57 C3 C3 C 0 1 N N N -64.471 60.412 138.373 -2.179 0.058 -0.000 C3 B57 8 B57 N11 N11 N 0 1 N N N -65.254 60.994 139.309 -3.548 0.102 -0.004 N11 B57 9 B57 N4 N4 N 0 1 N N N -63.948 61.157 137.369 -1.497 1.183 0.017 N4 B57 10 B57 C5 C5 C 0 1 N N N -63.157 60.604 136.417 -0.159 1.183 0.016 C5 B57 11 B57 N12 N12 N 0 1 N N N -62.648 61.382 135.420 0.534 2.376 0.030 N12 B57 12 B57 HN2 HN2 H 0 1 N N N -64.658 58.587 139.228 -2.075 -1.967 -0.028 HN2 B57 13 B57 HN11 HN11 H 0 0 N N N -65.344 61.971 139.114 -4.060 -0.721 -0.016 HN11 B57 14 B57 HN1A HN1A H 0 0 N N N -65.679 60.519 140.080 -4.005 0.958 0.007 HN1A B57 15 B57 HN12 HN12 H 0 0 N N N -62.523 62.316 135.756 1.501 2.376 -0.051 HN12 B57 16 B57 HN1B HN1B H 0 0 N N N -61.766 61.013 135.127 0.055 3.215 0.119 HN1B B57 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 B57 O7 C1 DOUB N N 1 B57 C1 C6 SING N N 2 B57 C1 N2 SING N N 3 B57 C6 N8 SING N N 4 B57 C6 C5 DOUB N N 5 B57 N8 O10 SING N N 6 B57 N8 O9 DOUB N N 7 B57 N2 C3 SING N N 8 B57 N2 HN2 SING N N 9 B57 C3 N11 SING N N 10 B57 C3 N4 DOUB N N 11 B57 N11 HN11 SING N N 12 B57 N11 HN1A SING N N 13 B57 N4 C5 SING N N 14 B57 C5 N12 SING N N 15 B57 N12 HN12 SING N N 16 B57 N12 HN1B SING N N 17 # 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 B57 SMILES ACDLabs 10.04 "O=C1C([N+]([O-])=O)=C(N=C(N)N1)N" B57 SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=C(C(=O)N1)[N+]([O-])=O)N" B57 SMILES CACTVS 3.341 "NC1=NC(=C(C(=O)N1)[N+]([O-])=O)N" B57 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1(=C(N=C(NC1=O)N)N)[N+](=O)[O-]" B57 SMILES "OpenEye OEToolkits" 1.5.0 "C1(=C(N=C(NC1=O)N)N)[N+](=O)[O-]" B57 InChI InChI 1.03 "InChI=1S/C4H5N5O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)" B57 InChIKey InChI 1.03 XNFGVBWYGFPSDN-UHFFFAOYSA-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 B57 "SYSTEMATIC NAME" ACDLabs 10.04 "2,6-diamino-5-nitropyrimidin-4(3H)-one" B57 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,6-diamino-5-nitro-3H-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 B57 "Create component" 2009-04-24 RCSB B57 "Modify descriptor" 2011-06-04 RCSB #