data_ZZ6
# 
_chem_comp.id                                    ZZ6 
_chem_comp.name                                  "2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C15 H12 Cl2 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-05-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        367.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZ6 
_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        2WI6 
_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 
ZZ6 CL2  CL2  CL 0 0 N N N 32.879 13.365 24.591 3.149  -1.549 -1.532 CL2  ZZ6 1  
ZZ6 C21  C21  C  0 1 Y N N 33.913 11.944 24.223 2.929  -0.155 -0.522 C21  ZZ6 2  
ZZ6 C20  C20  C  0 1 Y N N 35.210 12.118 23.759 3.854  0.870  -0.545 C20  ZZ6 3  
ZZ6 C19  C19  C  0 1 Y N N 36.003 11.009 23.477 3.679  1.982  0.260  C19  ZZ6 4  
ZZ6 CL1  CL1  CL 0 0 N N N 37.678 11.248 22.879 4.847  3.267  0.226  CL1  ZZ6 5  
ZZ6 C18  C18  C  0 1 Y N N 35.513 9.717  23.653 2.576  2.075  1.093  C18  ZZ6 6  
ZZ6 C17  C17  C  0 1 Y N N 34.220 9.491  24.115 1.645  1.058  1.126  C17  ZZ6 7  
ZZ6 C11  C11  C  0 1 Y N N 33.393 10.567 24.409 1.813  -0.064 0.313  C11  ZZ6 8  
ZZ6 C2   C2   C  0 1 Y N N 32.009 10.342 24.904 0.814  -1.156 0.339  C2   ZZ6 9  
ZZ6 N1   N1   N  0 1 Y N N 30.950 10.879 24.253 1.200  -2.417 0.466  N1   ZZ6 10 
ZZ6 C4   C4   C  0 1 Y N N 29.667 10.702 24.667 0.317  -3.407 0.491  C4   ZZ6 11 
ZZ6 N10  N10  N  0 1 N N N 28.665 11.274 23.958 0.771  -4.706 0.625  N10  ZZ6 12 
ZZ6 N3   N3   N  0 1 Y N N 29.356 9.971  25.767 -0.983 -3.190 0.391  N3   ZZ6 13 
ZZ6 C5   C5   C  0 1 Y N N 30.346 9.394  26.484 -1.467 -1.952 0.260  C5   ZZ6 14 
ZZ6 S9   S9   S  0 1 Y N N 30.190 8.456  27.865 -3.116 -1.362 0.109  S9   ZZ6 15 
ZZ6 C6   C6   C  0 1 Y N N 31.765 9.526  26.119 -0.577 -0.866 0.233  C6   ZZ6 16 
ZZ6 C7   C7   C  0 1 Y N N 32.657 8.827  27.026 -1.230 0.363  0.097  C7   ZZ6 17 
ZZ6 C8   C8   C  0 1 Y N N 31.908 8.195  28.034 -2.565 0.302  0.008  C8   ZZ6 18 
ZZ6 C12  C12  C  0 1 N N N 32.296 7.358  29.204 -3.446 1.466  -0.142 C12  ZZ6 19 
ZZ6 O13  O13  O  0 1 N N N 33.455 6.997  29.323 -2.971 2.584  -0.204 O13  ZZ6 20 
ZZ6 N14  N14  N  0 1 N N N 31.363 7.024  30.091 -4.781 1.296  -0.212 N14  ZZ6 21 
ZZ6 C15  C15  C  0 1 N N N 31.635 6.083  31.160 -5.660 2.458  -0.362 C15  ZZ6 22 
ZZ6 C16  C16  C  0 1 N N N 31.612 6.747  32.519 -7.117 1.992  -0.415 C16  ZZ6 23 
ZZ6 H20  H20  H  0 1 N N N 35.604 13.114 23.617 4.716  0.804  -1.193 H20  ZZ6 24 
ZZ6 H18  H18  H  0 1 N N N 36.149 8.874  23.426 2.445  2.945  1.719  H18  ZZ6 25 
ZZ6 H17  H17  H  0 1 N N N 33.860 8.481  24.245 0.786  1.132  1.776  H17  ZZ6 26 
ZZ6 H101 H101 H  0 0 N N N 27.874 11.415 24.553 1.722  -4.882 0.700  H101 ZZ6 27 
ZZ6 H102 H102 H  0 0 N N N 28.972 12.155 23.598 0.138  -5.441 0.645  H102 ZZ6 28 
ZZ6 H7   H7   H  0 1 N N N 33.733 8.797  26.940 -0.692 1.299  0.056  H7   ZZ6 29 
ZZ6 H14  H14  H  0 1 N N N 30.453 7.431  30.019 -5.159 0.404  -0.163 H14  ZZ6 30 
ZZ6 H151 H151 H  0 0 N N N 30.866 5.296  31.140 -5.524 3.128  0.486  H151 ZZ6 31 
ZZ6 H152 H152 H  0 0 N N N 32.641 5.667  31.001 -5.413 2.984  -1.284 H152 ZZ6 32 
ZZ6 H161 H161 H  0 0 N N N 31.606 5.977  33.304 -7.771 2.856  -0.526 H161 ZZ6 33 
ZZ6 H162 H162 H  0 0 N N N 32.505 7.380  32.633 -7.253 1.321  -1.263 H162 ZZ6 34 
ZZ6 H163 H163 H  0 0 N N N 30.708 7.368  32.608 -7.364 1.466  0.507  H163 ZZ6 35 
# 
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 
ZZ6 CL2 C21  SING N N 1  
ZZ6 C21 C20  SING Y N 2  
ZZ6 C21 C11  DOUB Y N 3  
ZZ6 C20 C19  DOUB Y N 4  
ZZ6 C19 CL1  SING N N 5  
ZZ6 C19 C18  SING Y N 6  
ZZ6 C18 C17  DOUB Y N 7  
ZZ6 C17 C11  SING Y N 8  
ZZ6 C11 C2   SING Y N 9  
ZZ6 C2  N1   SING Y N 10 
ZZ6 C2  C6   DOUB Y N 11 
ZZ6 N1  C4   DOUB Y N 12 
ZZ6 C4  N10  SING N N 13 
ZZ6 C4  N3   SING Y N 14 
ZZ6 N3  C5   DOUB Y N 15 
ZZ6 C5  S9   SING Y N 16 
ZZ6 C5  C6   SING Y N 17 
ZZ6 S9  C8   SING Y N 18 
ZZ6 C6  C7   SING Y N 19 
ZZ6 C7  C8   DOUB Y N 20 
ZZ6 C8  C12  SING N N 21 
ZZ6 C12 O13  DOUB N N 22 
ZZ6 C12 N14  SING N N 23 
ZZ6 N14 C15  SING N N 24 
ZZ6 C15 C16  SING N N 25 
ZZ6 C20 H20  SING N N 26 
ZZ6 C18 H18  SING N N 27 
ZZ6 C17 H17  SING N N 28 
ZZ6 N10 H101 SING N N 29 
ZZ6 N10 H102 SING N N 30 
ZZ6 C7  H7   SING N N 31 
ZZ6 N14 H14  SING N N 32 
ZZ6 C15 H151 SING N N 33 
ZZ6 C15 H152 SING N N 34 
ZZ6 C16 H161 SING N N 35 
ZZ6 C16 H162 SING N N 36 
ZZ6 C16 H163 SING N N 37 
# 
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 
ZZ6 SMILES           ACDLabs              10.04 "Clc3ccc(c1nc(nc2sc(cc12)C(=O)NCC)N)c(Cl)c3"                                                                                      
ZZ6 SMILES_CANONICAL CACTVS               3.352 "CCNC(=O)c1sc2nc(N)nc(c3ccc(Cl)cc3Cl)c2c1"                                                                                        
ZZ6 SMILES           CACTVS               3.352 "CCNC(=O)c1sc2nc(N)nc(c3ccc(Cl)cc3Cl)c2c1"                                                                                        
ZZ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCNC(=O)c1cc2c(nc(nc2s1)N)c3ccc(cc3Cl)Cl"                                                                                        
ZZ6 SMILES           "OpenEye OEToolkits" 1.6.1 "CCNC(=O)c1cc2c(nc(nc2s1)N)c3ccc(cc3Cl)Cl"                                                                                        
ZZ6 InChI            InChI                1.03  "InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)" 
ZZ6 InChIKey         InChI                1.03  YPEOXUOUTBMBCX-UHFFFAOYSA-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 
ZZ6 "SYSTEMATIC NAME" ACDLabs              10.04 "2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide"  
ZZ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-amino-4-(2,4-dichlorophenyl)-N-ethyl-thieno[5,4-d]pyrimidine-6-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZZ6 "Create component"     2009-05-08 EBI  
ZZ6 "Modify aromatic_flag" 2011-06-04 RCSB 
ZZ6 "Modify descriptor"    2011-06-04 RCSB 
# 
