data_TQ5
# 
_chem_comp.id                                    TQ5 
_chem_comp.name                                  5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-23 
_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                        324.443 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TQ5 
_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        1IA3 
_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 
TQ5 C1   C1   C 0 1 Y N N 8.075  36.792 19.035 -1.317 0.033  -3.242 C1   TQ5 1  
TQ5 C2   C2   C 0 1 Y N N 9.024  35.979 18.383 -0.065 0.043  -2.581 C2   TQ5 2  
TQ5 C3   C3   C 0 1 Y N N 8.490  34.715 17.853 1.108  -0.036 -3.365 C3   TQ5 3  
TQ5 N4   N4   N 0 1 Y N N 7.266  34.366 17.987 0.982  -0.106 -4.683 N4   TQ5 4  
TQ5 C5   C5   C 0 1 Y N N 6.360  35.067 18.597 -0.213 -0.108 -5.265 C5   TQ5 5  
TQ5 N6   N6   N 0 1 Y N N 6.695  36.374 19.029 -1.339 -0.041 -4.582 N6   TQ5 6  
TQ5 N7   N7   N 0 1 N N N 9.222  33.742 17.235 2.354  -0.034 -2.774 N7   TQ5 7  
TQ5 C8   C8   C 0 1 Y N N 8.372  38.049 19.634 -2.494 0.105  -2.487 C8   TQ5 8  
TQ5 C9   C9   C 0 1 Y N N 9.703  38.463 19.552 -2.427 0.179  -1.125 C9   TQ5 9  
TQ5 C12  C12  C 0 1 Y N N 10.649 37.669 18.927 -1.206 0.183  -0.466 C12  TQ5 10 
TQ5 C13  C13  C 0 1 Y N N 10.351 36.447 18.332 -0.020 0.113  -1.178 C13  TQ5 11 
TQ5 N14  N14  N 0 1 N N N 5.082  34.704 18.801 -0.278 -0.183 -6.645 N14  TQ5 12 
TQ5 S20  S20  S 0 1 N N N 11.709 35.550 17.602 1.526  0.120  -0.334 S20  TQ5 13 
TQ5 C22  C22  C 0 1 Y N N 11.701 36.038 15.911 0.965  0.059  1.334  C22  TQ5 14 
TQ5 C23  C23  C 0 1 Y N N 10.597 36.536 15.197 0.813  1.234  2.061  C23  TQ5 15 
TQ5 C24  C24  C 0 1 Y N N 10.679 36.920 13.838 0.374  1.182  3.369  C24  TQ5 16 
TQ5 C25  C25  C 0 1 Y N N 11.831 36.807 13.044 0.084  -0.036 3.955  C25  TQ5 17 
TQ5 C26  C26  C 0 1 Y N N 12.904 36.310 13.748 0.239  -1.207 3.237  C26  TQ5 18 
TQ5 C27  C27  C 0 1 Y N N 12.844 35.890 15.091 0.673  -1.163 1.927  C27  TQ5 19 
TQ5 C32  C32  C 0 1 N N N 11.851 37.270 11.593 -0.395 -0.088 5.383  C32  TQ5 20 
TQ5 C33  C33  C 0 1 N N N 13.191 37.105 10.867 -0.641 -1.543 5.785  C33  TQ5 21 
TQ5 C37  C37  C 0 1 N N N 10.765 36.550 10.771 -1.697 0.704  5.513  C37  TQ5 22 
TQ5 C41  C41  C 0 1 N N N 11.476 38.787 11.474 0.666  0.521  6.301  C41  TQ5 23 
TQ5 HN71 1HN7 H 0 0 N N N 8.851  32.865 16.867 3.035  -0.655 -3.076 HN71 TQ5 24 
TQ5 HN72 2HN7 H 0 0 N N N 9.975  33.493 17.876 2.549  0.587  -2.055 HN72 TQ5 25 
TQ5 HC8  HC8  H 0 1 N N N 7.610  38.669 20.135 -3.454 0.102  -2.982 HC8  TQ5 26 
TQ5 HC9  HC9  H 0 1 N N N 10.010 39.429 19.986 -3.340 0.234  -0.551 HC9  TQ5 27 
TQ5 H12  H12  H 0 1 N N N 11.691 38.027 18.901 -1.180 0.242  0.611  H12  TQ5 28 
TQ5 H141 1H14 H 0 0 N N N 4.369  35.254 19.280 0.537  -0.234 -7.167 H141 TQ5 29 
TQ5 H142 2H14 H 0 0 N N N 5.111  33.800 19.272 -1.140 -0.186 -7.090 H142 TQ5 30 
TQ5 H23  H23  H 0 1 N N N 9.631  36.628 15.722 1.038  2.186  1.604  H23  TQ5 31 
TQ5 H24  H24  H 0 1 N N N 9.776  37.339 13.361 0.256  2.094  3.935  H24  TQ5 32 
TQ5 H26  H26  H 0 1 N N N 13.863 36.244 13.207 0.013  -2.157 3.698  H26  TQ5 33 
TQ5 H27  H27  H 0 1 N N N 13.742 35.419 15.524 0.790  -2.077 1.364  H27  TQ5 34 
TQ5 H331 1H33 H 0 0 N N N 13.205 37.443 9.804  -0.989 -1.581 6.818  H331 TQ5 35 
TQ5 H332 2H33 H 0 0 N N N 14.001 37.612 11.440 -1.398 -1.978 5.132  H332 TQ5 36 
TQ5 H333 3H33 H 0 0 N N N 13.534 36.046 10.934 0.286  -2.108 5.693  H333 TQ5 37 
TQ5 H371 1H37 H 0 0 N N N 10.779 36.888 9.708  -2.454 0.269  4.859  H371 TQ5 38 
TQ5 H372 2H37 H 0 0 N N N 10.855 35.441 10.850 -2.044 0.666  6.545  H372 TQ5 39 
TQ5 H373 3H37 H 0 0 N N N 9.755  36.670 11.227 -1.522 1.740  5.226  H373 TQ5 40 
TQ5 H411 1H41 H 0 0 N N N 11.490 39.125 10.411 1.594  -0.043 6.208  H411 TQ5 41 
TQ5 H412 2H41 H 0 0 N N N 10.496 39.005 11.959 0.841  1.558  6.014  H412 TQ5 42 
TQ5 H413 3H41 H 0 0 N N N 12.131 39.421 12.115 0.319  0.483  7.333  H413 TQ5 43 
# 
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 
TQ5 C1  C2   DOUB Y N 1  
TQ5 C1  N6   SING Y N 2  
TQ5 C1  C8   SING Y N 3  
TQ5 C2  C3   SING Y N 4  
TQ5 C2  C13  SING Y N 5  
TQ5 C3  N4   DOUB Y N 6  
TQ5 C3  N7   SING N N 7  
TQ5 N4  C5   SING Y N 8  
TQ5 C5  N6   DOUB Y N 9  
TQ5 C5  N14  SING N N 10 
TQ5 N7  HN71 SING N N 11 
TQ5 N7  HN72 SING N N 12 
TQ5 C8  C9   DOUB Y N 13 
TQ5 C8  HC8  SING N N 14 
TQ5 C9  C12  SING Y N 15 
TQ5 C9  HC9  SING N N 16 
TQ5 C12 C13  DOUB Y N 17 
TQ5 C12 H12  SING N N 18 
TQ5 C13 S20  SING N N 19 
TQ5 N14 H141 SING N N 20 
TQ5 N14 H142 SING N N 21 
TQ5 S20 C22  SING N N 22 
TQ5 C22 C23  DOUB Y N 23 
TQ5 C22 C27  SING Y N 24 
TQ5 C23 C24  SING Y N 25 
TQ5 C23 H23  SING N N 26 
TQ5 C24 C25  DOUB Y N 27 
TQ5 C24 H24  SING N N 28 
TQ5 C25 C26  SING Y N 29 
TQ5 C25 C32  SING N N 30 
TQ5 C26 C27  DOUB Y N 31 
TQ5 C26 H26  SING N N 32 
TQ5 C27 H27  SING N N 33 
TQ5 C32 C33  SING N N 34 
TQ5 C32 C37  SING N N 35 
TQ5 C32 C41  SING N N 36 
TQ5 C33 H331 SING N N 37 
TQ5 C33 H332 SING N N 38 
TQ5 C33 H333 SING N N 39 
TQ5 C37 H371 SING N N 40 
TQ5 C37 H372 SING N N 41 
TQ5 C37 H373 SING N N 42 
TQ5 C41 H411 SING N N 43 
TQ5 C41 H412 SING N N 44 
TQ5 C41 H413 SING N N 45 
# 
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 
TQ5 SMILES           ACDLabs              10.04 n3c2c(c(Sc1ccc(cc1)C(C)(C)C)ccc2)c(nc3N)N                                                                                        
TQ5 InChI            InChI                1.02b InChI=1/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)/f/h19-20H2 
TQ5 InChIKey         InChI                1.02b MNYDVPDMLAJJPB-AWIDAIFACB                                                                                                        
TQ5 SMILES_CANONICAL CACTVS               3.341 CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1                                                                                          
TQ5 SMILES           CACTVS               3.341 CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1                                                                                          
TQ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N                                                                                          
TQ5 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1ccc(cc1)Sc2cccc3c2c(nc(n3)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 
TQ5 "SYSTEMATIC NAME" ACDLabs              10.04 5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine 
TQ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine   
# 
