data_IET
# 
_chem_comp.id                                    IET 
_chem_comp.name                                  1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 Cl2 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-12-03 
_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                        363.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IET 
_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        1S6P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
IET C1  C1  C  0 1 Y N N 145.440 -22.243 72.803 -0.010 -0.388 2.971  C1  IET 1  
IET C7  C7  C  0 1 N N N 145.517 -22.218 71.223 0.037  -0.025 1.509  C7  IET 2  
IET C2  C2  C  0 1 Y N N 144.531 -21.460 73.640 1.160  -0.460 3.704  C2  IET 3  
IET CL2 CL2 CL 0 0 N N N 143.517 -20.489 73.088 2.683  -0.124 2.943  CL2 IET 4  
IET C3  C3  C  0 1 Y N N 144.570 -21.592 75.069 1.116  -0.794 5.046  C3  IET 5  
IET C4  C4  C  0 1 Y N N 145.495 -22.481 75.692 -0.096 -1.061 5.653  C4  IET 6  
IET C5  C5  C  0 1 Y N N 146.366 -23.238 74.893 -1.266 -0.995 4.919  C5  IET 7  
IET C6  C6  C  0 1 Y N N 146.349 -23.130 73.479 -1.223 -0.662 3.577  C6  IET 8  
IET CL6 CL6 CL 0 0 N N N 147.324 -23.993 72.719 -2.692 -0.580 2.655  CL6 IET 9  
IET C8  C8  C  0 1 N N N 144.506 -22.643 70.374 -0.088 1.468  1.359  C8  IET 10 
IET N1  N1  N  0 1 N N N 143.350 -23.080 70.910 -0.026 2.042  0.110  N1  IET 11 
IET C9  C9  C  0 1 N N N 142.532 -23.904 70.234 0.032  1.261  -0.987 C9  IET 12 
IET N5  N5  N  0 1 N N N 142.202 -25.106 70.665 -0.023 1.818  -2.213 N5  IET 13 
IET S2  S2  S  0 1 N N N 141.851 -23.413 68.729 0.178  -0.436 -0.823 S2  IET 14 
IET N3  N3  N  0 1 N N N 144.696 -22.610 69.033 -0.253 2.211  2.403  N3  IET 15 
IET C11 C11 C  0 1 Y N N 142.617 -25.758 71.815 -0.001 1.008  -3.348 C11 IET 16 
IET C12 C12 C  0 1 Y N N 143.987 -25.877 72.129 -0.874 1.264  -4.400 C12 IET 17 
IET C13 C13 C  0 1 Y N N 144.420 -26.591 73.275 -0.855 0.466  -5.522 C13 IET 18 
IET C14 C14 C  0 1 Y N N 143.496 -27.204 74.159 0.042  -0.601 -5.603 C14 IET 19 
IET C15 C15 C  0 1 Y N N 142.096 -27.095 73.892 0.918  -0.856 -4.544 C15 IET 20 
IET C16 C16 C  0 1 Y N N 141.655 -26.365 72.723 0.897  -0.050 -3.427 C16 IET 21 
IET C17 C17 C  0 1 N N N 143.978 -27.964 75.296 0.064  -1.433 -6.769 C17 IET 22 
IET N6  N6  N  0 1 N N N 144.362 -28.604 76.185 0.082  -2.094 -7.693 N6  IET 23 
IET H71 1H7 H  0 1 N N N 145.765 -21.171 70.929 0.984  -0.355 1.083  H71 IET 24 
IET H72 2H7 H  0 1 N N N 146.436 -22.780 70.936 -0.785 -0.513 0.986  H72 IET 25 
IET H3  H3  H  0 1 N N N 143.880 -21.002 75.696 2.030  -0.846 5.620  H3  IET 26 
IET H4  H4  H  0 1 N N N 145.536 -22.582 76.789 -0.130 -1.321 6.700  H4  IET 27 
IET H5  H5  H  0 1 N N N 147.073 -23.927 75.383 -2.213 -1.204 5.393  H5  IET 28 
IET HN1 HN1 H  0 1 N N N 142.808 -22.264 71.196 -0.025 3.007  0.019  HN1 IET 29 
IET HN5 HN5 H  0 1 N N N 141.553 -25.584 70.039 -0.078 2.782  -2.306 HN5 IET 30 
IET HN3 HN3 H  0 1 N N N 144.789 -22.721 70.042 -0.407 3.163  2.301  HN3 IET 31 
IET H12 H12 H  0 1 N N N 144.732 -25.403 71.467 -1.568 2.089  -4.337 H12 IET 32 
IET H13 H13 H  0 1 N N N 145.500 -26.671 73.483 -1.533 0.665  -6.339 H13 IET 33 
IET H15 H15 H  0 1 N N N 141.369 -27.565 74.575 1.612  -1.681 -4.603 H15 IET 34 
IET H16 H16 H  0 1 N N N 140.574 -26.270 72.522 1.574  -0.246 -2.609 H16 IET 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 
IET C1  C7  SING N N 1  
IET C1  C2  DOUB Y N 2  
IET C1  C6  SING Y N 3  
IET C7  C8  SING N N 4  
IET C7  H71 SING N N 5  
IET C7  H72 SING N N 6  
IET C2  CL2 SING N N 7  
IET C2  C3  SING Y N 8  
IET C3  C4  DOUB Y N 9  
IET C3  H3  SING N N 10 
IET C4  C5  SING Y N 11 
IET C4  H4  SING N N 12 
IET C5  C6  DOUB Y N 13 
IET C5  H5  SING N N 14 
IET C6  CL6 SING N N 15 
IET C8  N1  SING N N 16 
IET C8  N3  DOUB N N 17 
IET N1  C9  SING N N 18 
IET N1  HN1 SING N N 19 
IET C9  N5  SING N N 20 
IET C9  S2  DOUB N N 21 
IET N5  C11 SING N N 22 
IET N5  HN5 SING N N 23 
IET N3  HN3 SING N N 24 
IET C11 C12 DOUB Y N 25 
IET C11 C16 SING Y N 26 
IET C12 C13 SING Y N 27 
IET C12 H12 SING N N 28 
IET C13 C14 DOUB Y N 29 
IET C13 H13 SING N N 30 
IET C14 C15 SING Y N 31 
IET C14 C17 SING N N 32 
IET C15 C16 DOUB Y N 33 
IET C15 H15 SING N N 34 
IET C16 H16 SING N N 35 
IET C17 N6  TRIP N N 36 
# 
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 
IET SMILES           ACDLabs              10.04 Clc1cccc(Cl)c1CC(=[N@H])NC(=S)Nc2ccc(C#N)cc2                                                                                         
IET InChI            InChI                1.02b InChI=1/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)/f/h20-22H/b20-15+ 
IET InChIKey         InChI                1.02b NWKJBFSBEAMDBE-GYQBJVAMDE                                                                                                            
IET SMILES_CANONICAL CACTVS               3.341 Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N                                                                                             
IET SMILES           CACTVS               3.341 Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N                                                                                             
IET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)CC(=N)NC(=S)Nc2ccc(cc2)C#N)Cl                                                                                         
IET SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)CC(=N)NC(=S)Nc2ccc(cc2)C#N)Cl                                                                                         
# 
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 
IET "SYSTEMATIC NAME" ACDLabs              10.04 N-[(4-cyanophenyl)carbamothioyl]-2-(2,6-dichlorophenyl)ethanimidamide 
IET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(4-cyanophenyl)-1-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea      
# 
