data_B53
# 
_chem_comp.id                                    B53 
_chem_comp.name                                  "2,6-diamino-5-nitrosopyrimidin-4(3H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H5 N5 O2" 
_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                        155.115 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B53 
_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        3H22 
_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 
B53 O10  O10  O 0 1 N N N -62.763 58.090 137.078 -2.939 0.372  0.055  O10  B53 1  
B53 N9   N9   N 0 1 N N N -63.022 59.270 136.967 -2.129 -0.534 -0.030 N9   B53 2  
B53 C4   C4   C 0 1 N N N -63.807 59.857 137.929 -0.838 -0.267 -0.019 C4   B53 3  
B53 C1   C1   C 0 1 N N N -64.420 59.089 139.028 -0.336 1.124  -0.014 C1   B53 4  
B53 O2   O2   O 0 1 N N N -64.248 57.833 139.134 -1.102 2.069  -0.019 O2   B53 5  
B53 C7   C7   C 0 1 N N N -64.050 61.309 137.886 0.170  -1.342 -0.005 C7   B53 6  
B53 N12  N12  N 0 1 N N N -63.493 62.041 136.895 -0.208 -2.655 -0.004 N12  B53 7  
B53 N6   N6   N 0 1 N N N -64.834 61.873 138.845 1.456  -1.005 0.006  N6   B53 8  
B53 C5   C5   C 0 1 N N N -65.390 61.123 139.828 1.853  0.251  0.004  C5   B53 9  
B53 N8   N8   N 0 1 N N N -66.163 61.723 140.765 3.192  0.503  0.015  N8   B53 10 
B53 N3   N3   N 0 1 N N N -65.194 59.801 139.877 1.001  1.309  -0.002 N3   B53 11 
B53 HN12 HN12 H 0 0 N N N -63.355 62.980 137.210 -1.146 -2.890 -0.085 HN12 B53 12 
B53 HN1A HN1A H 0 0 N N N -62.612 61.642 136.641 0.461  -3.352 0.079  HN1A B53 13 
B53 HN8  HN8  H 0 1 N N N -66.497 61.042 141.416 3.824  -0.233 0.023  HN8  B53 14 
B53 HN8A HN8A H 0 0 N N N -66.369 62.701 140.800 3.513  1.418  0.014  HN8A B53 15 
B53 H5   H5   H 0 1 N N N -65.660 59.296 140.604 1.359  2.211  0.001  H5   B53 16 
# 
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 
B53 O10 N9   DOUB N N 1  
B53 N9  C4   SING N N 2  
B53 C4  C1   SING N N 3  
B53 C4  C7   DOUB N N 4  
B53 C1  O2   DOUB N N 5  
B53 C1  N3   SING N N 6  
B53 C7  N12  SING N N 7  
B53 C7  N6   SING N N 8  
B53 N12 HN12 SING N N 9  
B53 N12 HN1A SING N N 10 
B53 N6  C5   DOUB N N 11 
B53 C5  N8   SING N N 12 
B53 C5  N3   SING N N 13 
B53 N8  HN8  SING N N 14 
B53 N8  HN8A SING N N 15 
B53 N3  H5   SING N N 16 
# 
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 
B53 SMILES           ACDLabs              10.04 "O=C1C(N=O)=C(N=C(N)N1)N"                                       
B53 SMILES_CANONICAL CACTVS               3.341 "NC1=NC(=C(N=O)C(=O)N1)N"                                       
B53 SMILES           CACTVS               3.341 "NC1=NC(=C(N=O)C(=O)N1)N"                                       
B53 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1(=C(N=C(NC1=O)N)N)N=O"                                       
B53 SMILES           "OpenEye OEToolkits" 1.5.0 "C1(=C(N=C(NC1=O)N)N)N=O"                                       
B53 InChI            InChI                1.03  "InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)" 
B53 InChIKey         InChI                1.03  HVMRLFSFHWCUCG-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 
B53 "SYSTEMATIC NAME" ACDLabs              10.04 "2,6-diamino-5-nitrosopyrimidin-4(3H)-one" 
B53 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,6-diamino-5-nitroso-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 
B53 "Create component"  2009-04-24 RCSB 
B53 "Modify descriptor" 2011-06-04 RCSB 
#