data_JU2
# 
_chem_comp.id                                    JU2 
_chem_comp.name                                  2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H4 Br N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-20 
_chem_comp.pdbx_modified_date                    2008-12-12 
_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                        254.044 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JU2 
_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        3BMI 
_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 
JU2 BR15 BR15 BR 0 0 N N N -0.197 16.736 28.610 -2.952 -0.605 -0.000 BR15 JU2 1  
JU2 C8   C8   C  0 1 Y N N 1.017  16.590 30.152 -1.070 -0.415 -0.002 C8   JU2 2  
JU2 C7   C7   C  0 1 Y N N 1.178  17.674 31.110 -0.397 0.772  -0.001 C7   JU2 3  
JU2 C10  C10  C  0 1 N N N 0.572  18.866 31.083 -0.970 2.085  0.002  C10  JU2 4  
JU2 N11  N11  N  0 1 N N N 0.033  19.891 30.987 -1.424 3.126  0.004  N11  JU2 5  
JU2 N9   N9   N  0 1 Y N N 1.755  15.509 30.413 -0.176 -1.443 0.002  N9   JU2 6  
JU2 C5   C5   C  0 1 Y N N 2.459  15.780 31.541 1.105  -0.965 -0.000 C5   JU2 7  
JU2 C4   C4   C  0 1 Y N N 2.156  17.149 32.066 1.035  0.433  -0.002 C4   JU2 8  
JU2 C3   C3   C  0 1 N N N 2.839  17.612 33.281 2.228  1.182  -0.002 C3   JU2 9  
JU2 O12  O12  O  0 1 N N N 2.599  18.761 33.737 2.202  2.401  0.000  O12  JU2 10 
JU2 N6   N6   N  0 1 N N N 3.352  15.035 32.222 2.308  -1.557 0.002  N6   JU2 11 
JU2 C1   C1   C  0 1 N N N 3.949  15.516 33.337 3.415  -0.850 -0.000 C1   JU2 12 
JU2 N13  N13  N  0 1 N N N 4.819  14.698 33.953 4.622  -1.504 0.002  N13  JU2 13 
JU2 N2   N2   N  0 1 N N N 3.706  16.755 33.848 3.404  0.513  -0.004 N2   JU2 14 
JU2 HN9  HN9  H  0 1 N N N 1.784  14.663 29.880 -0.415 -2.383 0.006  HN9  JU2 15 
JU2 HN13 HN13 H  0 0 N N N 5.195  15.156 34.759 4.647  -2.474 0.005  HN13 JU2 16 
JU2 HN1A HN1A H  0 0 N N N 5.054  13.774 33.652 5.448  -0.997 0.000  HN1A JU2 17 
JU2 HN2  HN2  H  0 1 N N N 4.191  17.038 34.676 4.240  1.004  -0.004 HN2  JU2 18 
# 
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 
JU2 BR15 C8   SING N N 1  
JU2 C8   C7   DOUB Y N 2  
JU2 C8   N9   SING Y N 3  
JU2 C7   C10  SING N N 4  
JU2 C7   C4   SING Y N 5  
JU2 C10  N11  TRIP N N 6  
JU2 N9   C5   SING Y N 7  
JU2 C5   C4   DOUB N N 8  
JU2 C5   N6   SING Y N 9  
JU2 C4   C3   SING N N 10 
JU2 C3   O12  DOUB N N 11 
JU2 C3   N2   SING N N 12 
JU2 N6   C1   DOUB N N 13 
JU2 C1   N13  SING N N 14 
JU2 C1   N2   SING N N 15 
JU2 N9   HN9  SING N N 16 
JU2 N13  HN13 SING N N 17 
JU2 N13  HN1A SING N N 18 
JU2 N2   HN2  SING N N 19 
# 
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 
JU2 SMILES           ACDLabs              10.04 N#Cc1c(Br)nc2N=C(NC(=O)c12)N                                                                
JU2 InChI            InChI                1.02b InChI=1/C7H4BrN5O/c8-4-2(1-9)3-5(11-4)12-7(10)13-6(3)14/h(H4,10,11,12,13,14)/f/h11,13H,10H2 
JU2 InChIKey         InChI                1.02b ZIMIZZXLWCGECW-LAZLMJCRCF                                                                   
JU2 SMILES_CANONICAL CACTVS               3.341 NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1                                                             
JU2 SMILES           CACTVS               3.341 NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1                                                             
JU2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N                                                             
JU2 SMILES           "OpenEye OEToolkits" 1.5.0 C(#N)c1c2c([nH]c1Br)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 
JU2 "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile 
JU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-6-bromo-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidine-5-carbonitrile     
# 
