data_Q7U
# 
_chem_comp.id                                    Q7U 
_chem_comp.name                                  "1-(2-chlorophenyl)-3-(1-methylbenzimidazol-2-yl)urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-17 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        300.743 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q7U 
_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        4BNV 
_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 
Q7U CL   CL   CL 0 0 N N N 7.287  -1.555 -33.983 4.296  -1.912 0.637  CL   Q7U 1  
Q7U CAK  CAK  C  0 1 Y N N 5.832  -1.270 -34.741 4.157  -0.235 0.210  CAK  Q7U 2  
Q7U CAJ  CAJ  C  0 1 Y N N 5.185  -2.352 -35.304 5.233  0.615  0.383  CAJ  Q7U 3  
Q7U CAB  CAB  C  0 1 Y N N 3.977  -2.164 -35.948 5.123  1.950  0.043  CAB  Q7U 4  
Q7U CAC  CAC  C  0 1 Y N N 3.416  -0.896 -36.029 3.936  2.440  -0.472 CAC  Q7U 5  
Q7U CAD  CAD  C  0 1 Y N N 4.061  0.198  -35.463 2.857  1.596  -0.647 CAD  Q7U 6  
Q7U CAL  CAL  C  0 1 Y N N 5.276  0.002  -34.811 2.966  0.253  -0.313 CAL  Q7U 7  
Q7U NAM  NAM  N  0 1 N N N 5.964  1.003  -34.246 1.875  -0.606 -0.495 NAM  Q7U 8  
Q7U CAN  CAN  C  0 1 N N N 5.263  2.092  -33.905 0.621  -0.151 -0.308 CAN  Q7U 9  
Q7U OAE  OAE  O  0 1 N N N 4.055  2.125  -34.101 0.430  1.024  -0.061 OAE  Q7U 10 
Q7U NAO  NAO  N  0 1 N N N 5.889  3.153  -33.363 -0.423 -0.999 -0.396 NAO  Q7U 11 
Q7U CAP  CAP  C  0 1 Y N N 7.194  3.086  -33.115 -1.712 -0.532 -0.203 CAP  Q7U 12 
Q7U NAQ  NAQ  N  0 1 Y N N 7.943  1.992  -33.119 -2.030 0.708  0.067  NAQ  Q7U 13 
Q7U CAR  CAR  C  0 1 Y N N 9.171  2.387  -32.771 -3.378 0.817  0.192  CAR  Q7U 14 
Q7U CAS  CAS  C  0 1 Y N N 10.301 1.704  -32.626 -4.234 1.886  0.470  CAS  Q7U 15 
Q7U CAT  CAT  C  0 1 Y N N 11.479 2.346  -32.264 -5.593 1.676  0.534  CAT  Q7U 16 
Q7U CAI  CAI  C  0 1 Y N N 11.444 3.711  -32.047 -6.120 0.410  0.325  CAI  Q7U 17 
Q7U CAH  CAH  C  0 1 Y N N 10.246 4.376  -32.208 -5.289 -0.657 0.050  CAH  Q7U 18 
Q7U CAG  CAG  C  0 1 Y N N 9.163  3.703  -32.558 -3.917 -0.463 -0.019 CAG  Q7U 19 
Q7U NAF  NAF  N  0 1 Y N N 7.932  4.134  -32.757 -2.841 -1.296 -0.273 NAF  Q7U 20 
Q7U CAA  CAA  C  0 1 N N N 7.583  5.571  -32.591 -2.903 -2.732 -0.560 CAA  Q7U 21 
Q7U HAJ  HAJ  H  0 1 N N N 5.620  -3.339 -35.241 6.161  0.235  0.786  HAJ  Q7U 22 
Q7U HAB  HAB  H  0 1 N N N 3.467  -3.007 -36.390 5.965  2.612  0.179  HAB  Q7U 23 
Q7U HAC  HAC  H  0 1 N N N 2.472  -0.759 -36.535 3.853  3.484  -0.736 HAC  Q7U 24 
Q7U HAD  HAD  H  0 1 N N N 3.627  1.185  -35.528 1.931  1.980  -1.049 HAD  Q7U 25 
Q7U HAM  HAM  H  0 1 N N N 6.949  0.940  -34.087 2.023  -1.528 -0.757 HAM  Q7U 26 
Q7U HAO  HAO  H  0 1 N N N 5.377  3.985  -33.149 -0.272 -1.937 -0.593 HAO  Q7U 27 
Q7U HAS  HAS  H  0 1 N N N 10.304 0.637  -32.791 -3.830 2.874  0.635  HAS  Q7U 28 
Q7U HAT  HAT  H  0 1 N N N 12.400 1.792  -32.155 -6.253 2.503  0.749  HAT  Q7U 29 
Q7U HAI  HAI  H  0 1 N N N 12.336 4.246  -31.757 -7.188 0.258  0.378  HAI  Q7U 30 
Q7U HAH  HAH  H  0 1 N N N 10.193 5.443  -32.049 -5.705 -1.640 -0.111 HAH  Q7U 31 
Q7U HAA1 HAA1 H  0 0 N N N 8.477  6.132  -32.280 -2.842 -3.292 0.373  HAA1 Q7U 32 
Q7U HAA2 HAA2 H  0 0 N N N 7.213  5.971  -33.546 -3.843 -2.962 -1.062 HAA2 Q7U 33 
Q7U HAA3 HAA3 H  0 0 N N N 6.801  5.672  -31.824 -2.069 -3.009 -1.205 HAA3 Q7U 34 
# 
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 
Q7U CL  CAK  SING N N 1  
Q7U CAK CAJ  SING Y N 2  
Q7U CAK CAL  DOUB Y N 3  
Q7U CAJ CAB  DOUB Y N 4  
Q7U CAB CAC  SING Y N 5  
Q7U CAC CAD  DOUB Y N 6  
Q7U CAD CAL  SING Y N 7  
Q7U CAL NAM  SING N N 8  
Q7U NAM CAN  SING N N 9  
Q7U CAN OAE  DOUB N N 10 
Q7U CAN NAO  SING N N 11 
Q7U NAO CAP  SING N N 12 
Q7U CAP NAQ  DOUB Y N 13 
Q7U CAP NAF  SING Y N 14 
Q7U NAQ CAR  SING Y N 15 
Q7U CAR CAS  SING Y N 16 
Q7U CAR CAG  DOUB Y N 17 
Q7U CAS CAT  DOUB Y N 18 
Q7U CAT CAI  SING Y N 19 
Q7U CAI CAH  DOUB Y N 20 
Q7U CAH CAG  SING Y N 21 
Q7U CAG NAF  SING Y N 22 
Q7U NAF CAA  SING N N 23 
Q7U CAJ HAJ  SING N N 24 
Q7U CAB HAB  SING N N 25 
Q7U CAC HAC  SING N N 26 
Q7U CAD HAD  SING N N 27 
Q7U NAM HAM  SING N N 28 
Q7U NAO HAO  SING N N 29 
Q7U CAS HAS  SING N N 30 
Q7U CAT HAT  SING N N 31 
Q7U CAI HAI  SING N N 32 
Q7U CAH HAH  SING N N 33 
Q7U CAA HAA1 SING N N 34 
Q7U CAA HAA2 SING N N 35 
Q7U CAA HAA3 SING 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 
Q7U SMILES           ACDLabs              12.01 "Clc1ccccc1NC(=O)Nc3nc2ccccc2n3C"                                                                                 
Q7U InChI            InChI                1.03  "InChI=1S/C15H13ClN4O/c1-20-13-9-5-4-8-12(13)17-14(20)19-15(21)18-11-7-3-2-6-10(11)16/h2-9H,1H3,(H2,17,18,19,21)" 
Q7U InChIKey         InChI                1.03  NOFMBQDHIIQTMR-UHFFFAOYSA-N                                                                                       
Q7U SMILES_CANONICAL CACTVS               3.385 "Cn1c(NC(=O)Nc2ccccc2Cl)nc3ccccc13"                                                                               
Q7U SMILES           CACTVS               3.385 "Cn1c(NC(=O)Nc2ccccc2Cl)nc3ccccc13"                                                                               
Q7U SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1c2ccccc2nc1NC(=O)Nc3ccccc3Cl"                                                                                 
Q7U SMILES           "OpenEye OEToolkits" 1.9.2 "Cn1c2ccccc2nc1NC(=O)Nc3ccccc3Cl"                                                                                 
# 
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 
Q7U "SYSTEMATIC NAME" ACDLabs              12.01 "1-(2-chlorophenyl)-3-(1-methyl-1H-benzimidazol-2-yl)urea" 
Q7U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(2-chlorophenyl)-3-(1-methylbenzimidazol-2-yl)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 
Q7U "Create component"  2013-05-17 EBI  
Q7U "Initial release"   2013-09-18 RCSB 
Q7U "Modify descriptor" 2014-09-05 RCSB 
# 
