data_BOA
# 
_chem_comp.id                                    BOA 
_chem_comp.name                                  2-BROMO-6-HYDROXY-PURINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H3 Br N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-18 
_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                        215.008 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BOA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1M67 
_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 
BOA O6 O6 O  0 1 N N N 33.213 56.854 31.424 2.652  0.033  -1.678 O6 BOA 1  
BOA C6 C6 C  0 1 Y N N 33.892 55.938 30.907 1.403  0.019  -1.153 C6 BOA 2  
BOA N1 N1 N  0 1 Y N N 35.201 55.836 31.134 1.220  0.015  0.162  N1 BOA 3  
BOA C2 C2 C  0 1 Y N N 35.939 54.862 30.587 0.006  0.002  0.683  C2 BOA 4  
BOA BR BR BR 0 0 N N N 37.770 54.853 30.993 -0.176 -0.001 2.565  BR BOA 5  
BOA C5 C5 C  0 1 Y N N 33.279 54.924 30.023 0.283  0.014  -1.982 C5 BOA 6  
BOA C4 C4 C  0 1 Y N N 34.157 53.887 29.463 -0.992 -0.004 -1.391 C4 BOA 7  
BOA N3 N3 N  0 1 Y N N 35.453 53.912 29.775 -1.080 -0.006 -0.058 N3 BOA 8  
BOA N7 N7 N  0 1 Y N N 32.052 54.678 29.562 0.072  0.009  -3.345 N7 BOA 9  
BOA C8 C8 C  0 1 Y N N 32.110 53.576 28.769 -1.265 -0.003 -3.542 C8 BOA 10 
BOA N9 N9 N  0 1 Y N N 33.380 53.099 28.708 -1.887 -0.011 -2.396 N9 BOA 11 
BOA H6 H6 H  0 1 N N N 32.279 56.926 31.262 2.920  -0.889 -1.788 H6 BOA 12 
BOA H7 H7 H  0 1 N N N 31.222 55.230 29.776 0.755  0.017  -4.033 H7 BOA 13 
BOA H8 H8 H  0 1 N N N 31.246 53.130 28.247 -1.747 -0.007 -4.508 H8 BOA 14 
# 
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 
BOA O6 C6 SING N N 1  
BOA O6 H6 SING N N 2  
BOA C6 N1 DOUB Y N 3  
BOA C6 C5 SING Y N 4  
BOA N1 C2 SING Y N 5  
BOA C2 BR SING N N 6  
BOA C2 N3 DOUB Y N 7  
BOA C5 C4 DOUB Y N 8  
BOA C5 N7 SING Y N 9  
BOA C4 N3 SING Y N 10 
BOA C4 N9 SING Y N 11 
BOA N7 C8 SING Y N 12 
BOA N7 H7 SING N N 13 
BOA C8 N9 DOUB Y N 14 
BOA C8 H8 SING N N 15 
# 
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 
BOA SMILES           ACDLabs              10.04 "Brc1nc(O)c2c(n1)ncn2"                                                 
BOA SMILES_CANONICAL CACTVS               3.341 "Oc1nc(Br)nc2nc[nH]c12"                                                
BOA SMILES           CACTVS               3.341 "Oc1nc(Br)nc2nc[nH]c12"                                                
BOA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)nc(nc2O)Br"                                              
BOA SMILES           "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)nc(nc2O)Br"                                              
BOA InChI            InChI                1.03  "InChI=1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)" 
BOA InChIKey         InChI                1.03  ONXCBJOMYNPZNI-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 
BOA "SYSTEMATIC NAME" ACDLabs              10.04 2-bromo-7H-purin-6-ol 
BOA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-bromo-7H-purin-6-ol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BOA "Create component"  2002-07-18 RCSB 
BOA "Modify descriptor" 2011-06-04 RCSB 
#