data_TAQ
# 
_chem_comp.id                                    TAQ 
_chem_comp.name                                  2,4,6-TRIAMINOQUINAZOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        175.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TAQ 
_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        1W0C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TAQ C6   C6   C 0 1 Y N N -5.953 -12.699 29.828 0.054  0.000  2.545  C6   TAQ 1  
TAQ N4   N4   N 0 1 N N N -6.734 -11.745 30.360 -0.377 0.000  3.875  N4   TAQ 2  
TAQ C1   C1   C 0 1 Y N N -6.517 -13.738 29.090 1.422  0.000  2.261  C1   TAQ 3  
TAQ C2   C2   C 0 1 Y N N -5.705 -14.735 28.543 1.871  0.000  0.975  C2   TAQ 4  
TAQ C3   C3   C 0 1 Y N N -4.324 -14.689 28.739 0.952  0.000  -0.083 C3   TAQ 5  
TAQ N3   N3   N 0 1 Y N N -3.540 -15.640 28.231 1.351  0.000  -1.365 N3   TAQ 6  
TAQ C8   C8   C 0 1 Y N N -2.205 -15.605 28.404 0.464  0.000  -2.341 C8   TAQ 7  
TAQ N2   N2   N 0 1 N N N -1.444 -16.556 27.878 0.918  -0.000 -3.648 N2   TAQ 8  
TAQ N1   N1   N 0 1 Y N N -1.613 -14.620 29.094 -0.847 0.000  -2.121 N1   TAQ 9  
TAQ C7   C7   C 0 1 Y N N -2.358 -13.653 29.646 -1.341 0.000  -0.892 C7   TAQ 10 
TAQ C4   C4   C 0 1 Y N N -3.750 -13.659 29.474 -0.435 0.000  0.197  C4   TAQ 11 
TAQ C5   C5   C 0 1 Y N N -4.568 -12.668 30.009 -0.874 -0.004 1.525  C5   TAQ 12 
TAQ NAA  NAA  N 0 1 N N N -1.728 -12.702 30.330 -2.703 0.000  -0.678 NAA  TAQ 13 
TAQ H4N1 1H4N H 0 0 N N N -6.321 -10.985 30.900 0.271  0.000  4.596  H4N1 TAQ 14 
TAQ H4N2 2H4N H 0 0 N N N -7.745 -11.768 30.228 -1.326 0.005  4.077  H4N2 TAQ 15 
TAQ H1   H1   H 0 1 N N N -7.609 -13.774 28.937 2.134  -0.000 3.073  H1   TAQ 16 
TAQ H2   H2   H 0 1 N N N -6.154 -15.556 27.958 2.931  0.000  0.771  H2   TAQ 17 
TAQ H2N1 1H2N H 0 0 N N N -0.433 -16.529 28.009 0.283  -0.000 -4.382 H2N1 TAQ 18 
TAQ H2N2 2H2N H 0 0 N N N -1.895 -17.306 27.353 1.870  -0.001 -3.832 H2N2 TAQ 19 
TAQ H5   H5   H 0 1 N N N -4.115 -11.844 30.586 -1.931 -0.008 1.749  H5   TAQ 20 
TAQ HAA1 1HAA H 0 0 N N N -0.716 -12.698 30.455 -3.313 0.000  -1.433 HAA1 TAQ 21 
TAQ HAA2 2HAA H 0 0 N N N -2.295 -11.966 30.750 -3.052 0.001  0.226  HAA2 TAQ 22 
# 
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 
TAQ C6  N4   SING N N 1  
TAQ C6  C1   DOUB Y N 2  
TAQ C6  C5   SING Y N 3  
TAQ N4  H4N1 SING N N 4  
TAQ N4  H4N2 SING N N 5  
TAQ C1  C2   SING Y N 6  
TAQ C1  H1   SING N N 7  
TAQ C2  C3   DOUB Y N 8  
TAQ C2  H2   SING N N 9  
TAQ C3  N3   SING Y N 10 
TAQ C3  C4   SING Y N 11 
TAQ N3  C8   DOUB Y N 12 
TAQ C8  N2   SING N N 13 
TAQ C8  N1   SING Y N 14 
TAQ N2  H2N1 SING N N 15 
TAQ N2  H2N2 SING N N 16 
TAQ N1  C7   DOUB Y N 17 
TAQ C7  C4   SING Y N 18 
TAQ C7  NAA  SING N N 19 
TAQ C4  C5   DOUB Y N 20 
TAQ C5  H5   SING N N 21 
TAQ NAA HAA1 SING N N 22 
TAQ NAA HAA2 SING N N 23 
# 
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 
TAQ SMILES           ACDLabs              10.04 n2c1c(cc(cc1)N)c(nc2N)N                                                                 
TAQ InChI            InChI                1.02b InChI=1/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)/f/h10-11H2 
TAQ InChIKey         InChI                1.02b LJBWEZVYRBKOCI-OUBFLUSYCR                                                               
TAQ SMILES_CANONICAL CACTVS               3.341 Nc1ccc2nc(N)nc(N)c2c1                                                                   
TAQ SMILES           CACTVS               3.341 Nc1ccc2nc(N)nc(N)c2c1                                                                   
TAQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1N)c(nc(n2)N)N                                                                 
TAQ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1N)c(nc(n2)N)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 
TAQ "SYSTEMATIC NAME" ACDLabs              10.04 quinazoline-2,4,6-triamine 
TAQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 quinazoline-2,4,6-triamine 
# 
