data_LZJ
# 
_chem_comp.id                                    LZJ 
_chem_comp.name                                  6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C13 H9 Br2 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-02 
_chem_comp.pdbx_modified_date                    2009-01-09 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        395.052 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LZJ 
_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        2V58 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
LZJ BR2  BR2  BR 0 0 N N N 7.136 -21.717 26.458 7.136 -21.717 26.458 BR2  LZJ 1  
LZJ C18  C18  C  0 1 Y N N 6.162 -20.393 25.529 6.162 -20.393 25.529 C18  LZJ 2  
LZJ C17  C17  C  0 1 Y N N 6.616 -19.078 25.606 6.616 -19.078 25.606 C17  LZJ 3  
LZJ C16  C16  C  0 1 Y N N 5.936 -18.062 24.947 5.936 -18.062 24.947 C16  LZJ 4  
LZJ C15  C15  C  0 1 Y N N 4.799 -18.367 24.208 4.799 -18.367 24.208 C15  LZJ 5  
LZJ C14  C14  C  0 1 Y N N 4.346 -19.683 24.129 4.346 -19.683 24.129 C14  LZJ 6  
LZJ BR1  BR1  BR 0 0 N N N 2.793 -20.027 23.115 2.793 -20.027 23.115 BR1  LZJ 7  
LZJ C12  C12  C  0 1 Y N N 5.018 -20.708 24.793 5.018 -20.708 24.793 C12  LZJ 8  
LZJ C9   C9   C  0 1 Y N N 4.531 -22.119 24.687 4.531 -22.119 24.687 C9   LZJ 9  
LZJ C10  C10  C  0 1 Y N N 3.365 -22.548 25.329 3.365 -22.548 25.329 C10  LZJ 10 
LZJ C5   C5   C  0 1 Y N N 2.959 -23.878 25.179 2.959 -23.878 25.179 C5   LZJ 11 
LZJ C6   C6   C  0 1 Y N N 1.806 -24.365 25.795 1.806 -24.365 25.795 C6   LZJ 12 
LZJ N1   N1   N  0 1 Y N N 1.453 -25.653 25.629 1.453 -25.653 25.629 N1   LZJ 13 
LZJ C8   C8   C  0 1 Y N N 5.252 -23.032 23.909 5.252 -23.032 23.909 C8   LZJ 14 
LZJ N13  N13  N  0 1 N N N 6.383 -22.661 23.262 6.383 -22.661 23.262 N13  LZJ 15 
LZJ N7   N7   N  0 1 Y N N 4.838 -24.316 23.782 4.838 -24.316 23.782 N7   LZJ 16 
LZJ C4   C4   C  0 1 Y N N 3.715 -24.751 24.398 3.715 -24.751 24.398 C4   LZJ 17 
LZJ N3   N3   N  0 1 Y N N 3.324 -26.039 24.255 3.324 -26.039 24.255 N3   LZJ 18 
LZJ C2   C2   C  0 1 Y N N 2.200 -26.489 24.862 2.200 -26.489 24.862 C2   LZJ 19 
LZJ N11  N11  N  0 1 N N N 1.836 -27.785 24.705 1.836 -27.785 24.705 N11  LZJ 20 
LZJ H17  H17  H  0 1 N N N 7.501 -18.848 26.181 7.501 -18.848 26.181 H17  LZJ 21 
LZJ H16  H16  H  0 1 N N N 6.288 -17.043 25.008 6.288 -17.043 25.008 H16  LZJ 22 
LZJ H15  H15  H  0 1 N N N 4.265 -17.582 23.693 4.265 -17.582 23.693 H15  LZJ 23 
LZJ H10  H10  H  0 1 N N N 2.787 -21.863 25.931 2.787 -21.863 25.931 H10  LZJ 24 
LZJ H6   H6   H  0 1 N N N 1.199 -23.711 26.403 1.199 -23.711 26.403 H6   LZJ 25 
LZJ H131 H131 H  0 0 N N N 6.194 -22.570 22.284 6.194 -22.570 22.284 H131 LZJ 26 
LZJ H132 H132 H  0 0 N N N 6.701 -21.784 23.623 6.701 -21.784 23.623 H132 LZJ 27 
LZJ H111 H111 H  0 0 N N N 1.746 -27.991 23.731 1.746 -27.991 23.730 H111 LZJ 28 
LZJ H112 H112 H  0 0 N N N 2.533 -28.378 25.108 2.533 -28.378 25.108 H112 LZJ 29 
# 
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 
LZJ BR2 C18  SING N N 1  
LZJ C18 C17  SING Y N 2  
LZJ C18 C12  DOUB Y N 3  
LZJ C17 C16  DOUB Y N 4  
LZJ C16 C15  SING N N 5  
LZJ C15 C14  DOUB Y N 6  
LZJ C14 BR1  SING N N 7  
LZJ C14 C12  SING Y N 8  
LZJ C12 C9   SING N N 9  
LZJ C9  C10  SING N N 10 
LZJ C9  C8   DOUB Y N 11 
LZJ C10 C5   DOUB N N 12 
LZJ C5  C6   SING Y N 13 
LZJ C5  C4   SING Y N 14 
LZJ C6  N1   DOUB Y N 15 
LZJ N1  C2   SING N N 16 
LZJ C8  N13  SING Y N 17 
LZJ C8  N7   SING Y N 18 
LZJ N7  C4   DOUB Y N 19 
LZJ C4  N3   SING N N 20 
LZJ N3  C2   DOUB Y N 21 
LZJ C2  N11  SING N N 22 
LZJ C17 H17  SING Y N 23 
LZJ C16 H16  SING N N 24 
LZJ C15 H15  SING N N 25 
LZJ C10 H10  SING Y N 26 
LZJ C6  H6   SING Y N 27 
LZJ N13 H131 SING Y N 28 
LZJ N13 H132 SING N N 29 
LZJ N11 H111 SING N N 30 
LZJ N11 H112 SING N N 31 
# 
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 
LZJ SMILES           ACDLabs              10.04 Brc3cccc(Br)c3c1cc2c(nc1N)nc(nc2)N                                                                                
LZJ InChI            InChI                1.02b InChI=1/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)/f/h16-17H2 
LZJ InChIKey         InChI                1.02b HGIPWJYTPOHUGK-KARVIEMNCU                                                                                         
LZJ SMILES_CANONICAL CACTVS               3.341 Nc1ncc2cc(c(N)nc2n1)c3c(Br)cccc3Br                                                                                
LZJ SMILES           CACTVS               3.341 Nc1ncc2cc(c(N)nc2n1)c3c(Br)cccc3Br                                                                                
LZJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Br)c2cc3cnc(nc3nc2N)N)Br                                                                              
LZJ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Br)c2cc3cnc(nc3nc2N)N)Br                                                                              
# 
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 
LZJ "SYSTEMATIC NAME" ACDLabs              10.04 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine 
LZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-(2,6-dibromophenyl)pyrido[6,5-d]pyrimidine-2,7-diamine 
# 
