data_9EG
# 
_chem_comp.id                                    9EG 
_chem_comp.name                                  "N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 Cl3 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-04-26 
_chem_comp.pdbx_modified_date                    2018-04-20 
_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                        315.582 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9EG 
_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        5VL2 
_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 
9EG C12 C1  C  0 1 Y N N -41.159 22.706 1.127  -2.888 -1.189 0.209  C12 9EG 1  
9EG C11 C2  C  0 1 Y N N -39.927 23.061 0.625  -1.741 -0.648 -0.355 C11 9EG 2  
9EG CL2 CL1 CL 0 0 N N N -43.786 23.106 1.753  -5.491 -1.122 0.946  CL2 9EG 3  
9EG CL1 CL2 CL 0 0 N N N -31.695 19.125 -1.447 7.000  1.084  0.478  CL1 9EG 4  
9EG C8  C3  C  0 1 N N N -37.804 22.009 0.035  0.634  -0.788 -0.294 C8  9EG 5  
9EG N1  N1  N  0 1 N N N -38.974 22.085 0.694  -0.561 -1.401 -0.401 N1  9EG 6  
9EG C4  C4  C  0 1 Y N N -35.891 20.452 -0.151 3.011  -0.884 -0.224 C4  9EG 7  
9EG C5  C5  C  0 1 Y N N -35.333 20.893 -1.352 4.117  -1.269 -0.970 C5  9EG 8  
9EG C6  C6  C  0 1 Y N N -34.077 20.481 -1.728 5.339  -0.664 -0.753 C6  9EG 9  
9EG C1  C7  C  0 1 Y N N -33.347 19.613 -0.927 5.462  0.325  0.207  C1  9EG 10 
9EG C2  C8  C  0 1 Y N N -33.878 19.180 0.291  4.361  0.710  0.952  C2  9EG 11 
9EG C3  C9  C  0 1 Y N N -35.153 19.590 0.663  3.135  0.112  0.734  C3  9EG 12 
9EG N7  N2  N  0 1 N N N -37.100 20.868 0.318  1.771  -1.496 -0.443 N7  9EG 13 
9EG O9  O1  O  0 1 N N N -37.415 22.875 -0.734 0.687  0.405  -0.063 O9  9EG 14 
9EG C13 C10 C  0 1 Y N N -42.210 23.600 1.085  -4.053 -0.446 0.248  C13 9EG 15 
9EG C14 C11 C  0 1 Y N N -42.065 24.848 0.548  -4.074 0.839  -0.270 C14 9EG 16 
9EG C15 C12 C  0 1 Y N N -40.853 25.231 0.021  -2.929 1.381  -0.827 C15 9EG 17 
9EG C16 C13 C  0 1 Y N N -39.791 24.350 0.042  -1.764 0.640  -0.873 C16 9EG 18 
9EG CL3 CL3 CL 0 0 N N N -43.486 25.965 0.540  -5.538 1.770  -0.220 CL3 9EG 19 
9EG H1  H1  H  0 1 N N N -41.304 21.725 1.555  -2.872 -2.190 0.613  H1  9EG 20 
9EG H2  H2  H  0 1 N N N -39.172 21.328 1.316  -0.604 -2.364 -0.510 H2  9EG 21 
9EG H3  H3  H  0 1 N N N -35.892 21.562 -1.990 4.022  -2.041 -1.720 H3  9EG 22 
9EG H4  H4  H  0 1 N N N -33.653 20.836 -2.656 6.200  -0.963 -1.333 H4  9EG 23 
9EG H5  H5  H  0 1 N N N -33.303 18.533 0.937  4.460  1.482  1.701  H5  9EG 24 
9EG H6  H6  H  0 1 N N N -35.578 19.238 1.592  2.276  0.416  1.313  H6  9EG 25 
9EG H7  H7  H  0 1 N N N -37.540 20.247 0.967  1.730  -2.431 -0.701 H7  9EG 26 
9EG H8  H8  H  0 1 N N N -40.734 26.216 -0.407 -2.947 2.382  -1.230 H8  9EG 27 
9EG H9  H9  H  0 1 N N N -38.845 24.643 -0.390 -0.871 1.064  -1.308 H9  9EG 28 
# 
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 
9EG C6  C5  DOUB Y N 1  
9EG C6  C1  SING Y N 2  
9EG CL1 C1  SING N N 3  
9EG C5  C4  SING Y N 4  
9EG C1  C2  DOUB Y N 5  
9EG O9  C8  DOUB N N 6  
9EG C4  N7  SING N N 7  
9EG C4  C3  DOUB Y N 8  
9EG C15 C16 DOUB Y N 9  
9EG C15 C14 SING Y N 10 
9EG C8  N7  SING N N 11 
9EG C8  N1  SING N N 12 
9EG C16 C11 SING Y N 13 
9EG C2  C3  SING Y N 14 
9EG CL3 C14 SING N N 15 
9EG C14 C13 DOUB Y N 16 
9EG C11 N1  SING N N 17 
9EG C11 C12 DOUB Y N 18 
9EG C13 C12 SING Y N 19 
9EG C13 CL2 SING N N 20 
9EG C12 H1  SING N N 21 
9EG N1  H2  SING N N 22 
9EG C5  H3  SING N N 23 
9EG C6  H4  SING N N 24 
9EG C2  H5  SING N N 25 
9EG C3  H6  SING N N 26 
9EG N7  H7  SING N N 27 
9EG C15 H8  SING N N 28 
9EG C16 H9  SING N N 29 
# 
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 
9EG SMILES           ACDLabs              12.01 "c2c(NC(Nc1ccc(Cl)cc1)=O)ccc(c2Cl)Cl"                                                            
9EG InChI            InChI                1.03  "InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)" 
9EG InChIKey         InChI                1.03  ICUTUKXCWQYESQ-UHFFFAOYSA-N                                                                      
9EG SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1"                                                            
9EG SMILES           CACTVS               3.385 "Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1"                                                            
9EG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl"                                                            
9EG SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)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 
9EG "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea" 
9EG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9EG "Create component" 2017-04-26 RCSB 
9EG "Initial release"  2018-04-25 RCSB 
# 
