data_TQ6
# 
_chem_comp.id                                    TQ6 
_chem_comp.name                                  5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N5 O 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                        353.441 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TQ6 
_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        1IA4 
_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 
TQ6 C1   C1   C 0 1 Y N N 8.388  34.647 17.908 1.110  -0.136 4.036  C1   TQ6 1  
TQ6 N2   N2   N 0 1 Y N N 7.146  34.316 18.062 1.016  -0.095 5.358  N2   TQ6 2  
TQ6 C3   C3   C 0 1 Y N N 6.251  35.090 18.628 -0.158 0.039  5.966  C3   TQ6 3  
TQ6 N4   N4   N 0 1 Y N N 6.619  36.357 19.120 -1.296 0.134  5.305  N4   TQ6 4  
TQ6 C5   C5   C 0 1 Y N N 10.619 37.600 18.933 -1.265 0.038  1.183  C5   TQ6 5  
TQ6 C6   C6   C 0 1 Y N N 10.288 36.367 18.375 -0.067 -0.067 1.870  C6   TQ6 6  
TQ6 C7   C7   C 0 1 Y N N 8.932  35.909 18.445 -0.077 -0.032 3.276  C7   TQ6 7  
TQ6 C8   C8   C 0 1 Y N N 8.006  36.778 19.025 -1.307 0.109  3.963  C8   TQ6 8  
TQ6 C9   C9   C 0 1 Y N N 8.336  38.007 19.611 -2.496 0.213  3.233  C9   TQ6 9  
TQ6 C10  C10  C 0 1 Y N N 9.656  38.429 19.501 -2.463 0.177  1.868  C10  TQ6 10 
TQ6 N11  N11  N 0 1 N N N 4.969  34.780 18.856 -0.189 0.075  7.348  N11  TQ6 11 
TQ6 N12  N12  N 0 1 N N N 9.093  33.659 17.288 2.334  -0.276 3.418  N12  TQ6 12 
TQ6 S21  S21  S 0 1 N N N 11.617 35.451 17.679 1.450  -0.244 0.993  S21  TQ6 13 
TQ6 C22  C22  C 0 1 Y N N 11.660 35.958 15.996 0.872  -0.057 -0.660 C22  TQ6 14 
TQ6 C23  C23  C 0 1 Y N N 10.655 36.695 15.372 0.755  1.210  -1.216 C23  TQ6 15 
TQ6 C24  C24  C 0 1 Y N N 10.802 37.048 14.012 0.302  1.356  -2.512 C24  TQ6 16 
TQ6 C25  C25  C 0 1 Y N N 11.911 36.734 13.271 -0.037 0.236  -3.259 C25  TQ6 17 
TQ6 C26  C26  C 0 1 Y N N 12.909 35.978 13.892 0.079  -1.031 -2.704 C26  TQ6 18 
TQ6 C27  C27  C 0 1 Y N N 12.739 35.576 15.215 0.539  -1.178 -1.410 C27  TQ6 19 
TQ6 C32  C32  C 0 1 N N N 13.593 38.066 10.321 -1.106 -0.894 -6.570 C32  TQ6 20 
TQ6 C33  C33  C 0 1 N N N 13.156 38.194 11.821 -0.765 -0.966 -5.081 C33  TQ6 21 
TQ6 N34  N34  N 0 1 N N N 12.120 37.100 11.993 -0.496 0.384  -4.573 N34  TQ6 22 
TQ6 C35  C35  C 0 1 N N N 11.137 36.862 10.947 0.627  0.914  -5.356 C35  TQ6 23 
TQ6 C36  C36  C 0 1 N N N 11.624 37.200 9.519  0.250  0.939  -6.838 C36  TQ6 24 
TQ6 O37  O37  O 0 1 N N N 12.371 38.405 9.587  0.013  -0.390 -7.298 O37  TQ6 25 
TQ6 HC5  HC5  H 0 1 N N N 11.671 37.928 18.924 -1.266 0.012  0.103  HC5  TQ6 26 
TQ6 HC9  HC9  H 0 1 N N N 7.585  38.618 20.138 -3.439 0.323  3.748  HC9  TQ6 27 
TQ6 H10  H10  H 0 1 N N N 9.941  39.429 19.867 -3.386 0.258  1.312  H10  TQ6 28 
TQ6 H111 1H11 H 0 0 N N N 4.273  35.381 19.296 0.635  0.002  7.854  H111 TQ6 29 
TQ6 H112 2H11 H 0 0 N N N 4.974  33.910 19.389 -1.035 0.176  7.812  H112 TQ6 30 
TQ6 H121 1H12 H 0 0 N N N 10.071 33.919 17.166 3.094  0.242  3.724  H121 TQ6 31 
TQ6 H122 2H12 H 0 0 N N N 8.664  33.393 16.401 2.436  -0.893 2.676  H122 TQ6 32 
TQ6 H23  H23  H 0 1 N N N 9.760  36.993 15.943 1.018  2.081  -0.634 H23  TQ6 33 
TQ6 H24  H24  H 0 1 N N N 10.000 37.603 13.496 0.210  2.342  -2.944 H24  TQ6 34 
TQ6 H26  H26  H 0 1 N N N 13.824 35.700 13.342 -0.184 -1.902 -3.285 H26  TQ6 35 
TQ6 H27  H27  H 0 1 N N N 13.500 34.919 15.668 0.630  -2.163 -0.978 H27  TQ6 36 
TQ6 H321 1H32 H 0 0 N N N 14.484 38.675 10.043 -1.356 -1.891 -6.934 H321 TQ6 37 
TQ6 H322 2H32 H 0 0 N N N 14.039 37.080 10.050 -1.960 -0.232 -6.715 H322 TQ6 38 
TQ6 H331 1H33 H 0 0 N N N 13.998 38.147 12.550 0.118  -1.589 -4.941 H331 TQ6 39 
TQ6 H332 2H33 H 0 0 N N N 12.802 39.210 12.111 -1.604 -1.399 -4.537 H332 TQ6 40 
TQ6 H351 1H35 H 0 0 N N N 10.769 35.810 10.992 0.857  1.926  -5.023 H351 TQ6 41 
TQ6 H352 2H35 H 0 0 N N N 10.190 37.406 11.173 1.500  0.277  -5.214 H352 TQ6 42 
TQ6 H361 1H36 H 0 0 N N N 12.192 36.365 9.047  1.065  1.381  -7.412 H361 TQ6 43 
TQ6 H362 2H36 H 0 0 N N N 10.791 37.248 8.778  -0.651 1.536  -6.973 H362 TQ6 44 
# 
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 
TQ6 C1  N2   DOUB Y N 1  
TQ6 C1  C7   SING Y N 2  
TQ6 C1  N12  SING N N 3  
TQ6 N2  C3   SING Y N 4  
TQ6 C3  N4   DOUB Y N 5  
TQ6 C3  N11  SING N N 6  
TQ6 N4  C8   SING Y N 7  
TQ6 C5  C6   DOUB Y N 8  
TQ6 C5  C10  SING Y N 9  
TQ6 C5  HC5  SING N N 10 
TQ6 C6  C7   SING Y N 11 
TQ6 C6  S21  SING N N 12 
TQ6 C7  C8   DOUB Y N 13 
TQ6 C8  C9   SING Y N 14 
TQ6 C9  C10  DOUB Y N 15 
TQ6 C9  HC9  SING N N 16 
TQ6 C10 H10  SING N N 17 
TQ6 N11 H111 SING N N 18 
TQ6 N11 H112 SING N N 19 
TQ6 N12 H121 SING N N 20 
TQ6 N12 H122 SING N N 21 
TQ6 S21 C22  SING N N 22 
TQ6 C22 C23  DOUB Y N 23 
TQ6 C22 C27  SING Y N 24 
TQ6 C23 C24  SING Y N 25 
TQ6 C23 H23  SING N N 26 
TQ6 C24 C25  DOUB Y N 27 
TQ6 C24 H24  SING N N 28 
TQ6 C25 C26  SING Y N 29 
TQ6 C25 N34  SING N N 30 
TQ6 C26 C27  DOUB Y N 31 
TQ6 C26 H26  SING N N 32 
TQ6 C27 H27  SING N N 33 
TQ6 C32 C33  SING N N 34 
TQ6 C32 O37  SING N N 35 
TQ6 C32 H321 SING N N 36 
TQ6 C32 H322 SING N N 37 
TQ6 C33 N34  SING N N 38 
TQ6 C33 H331 SING N N 39 
TQ6 C33 H332 SING N N 40 
TQ6 N34 C35  SING N N 41 
TQ6 C35 C36  SING N N 42 
TQ6 C35 H351 SING N N 43 
TQ6 C35 H352 SING N N 44 
TQ6 C36 O37  SING N N 45 
TQ6 C36 H361 SING N N 46 
TQ6 C36 H362 SING N N 47 
# 
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 
TQ6 SMILES           ACDLabs              10.04 n1c(N)c4c(nc1N)cccc4Sc3ccc(N2CCOCC2)cc3                                                                                                    
TQ6 InChI            InChI                1.02b InChI=1/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)/f/h19-20H2 
TQ6 InChIKey         InChI                1.02b CZLWCJRHDBTCGQ-AWIDAIFACV                                                                                                                  
TQ6 SMILES_CANONICAL CACTVS               3.341 Nc1nc(N)c2c(Sc3ccc(cc3)N4CCOCC4)cccc2n1                                                                                                    
TQ6 SMILES           CACTVS               3.341 Nc1nc(N)c2c(Sc3ccc(cc3)N4CCOCC4)cccc2n1                                                                                                    
TQ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(c(c1)Sc3ccc(cc3)N4CCOCC4)c(nc(n2)N)N                                                                                                
TQ6 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(c(c1)Sc3ccc(cc3)N4CCOCC4)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 
TQ6 "SYSTEMATIC NAME" ACDLabs              10.04 5-[(4-morpholin-4-ylphenyl)sulfanyl]quinazoline-2,4-diamine 
TQ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(4-morpholin-4-ylphenyl)sulfanylquinazoline-2,4-diamine   
# 
