data_245
# 
_chem_comp.id                                    245 
_chem_comp.name                                  1-(2-chloropyridin-4-yl)-3-phenylurea 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        247.680 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     245 
_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        2qkn 
_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 
245 CL7 CL7 CL 0 0 N N N 34.350 10.894 1.348 5.285  0.883  -0.525 CL7 245 1  
245 C1  C1  C  0 1 N N N 37.432 7.213  3.629 -0.856 0.250  0.451  C1  245 2  
245 O1  O1  O  0 1 N N N 36.505 7.098  2.829 -0.928 -0.819 -0.124 O1  245 3  
245 N2  N2  N  0 1 N N N 37.800 8.396  4.119 0.345  0.732  0.828  N2  245 4  
245 C3  C3  C  0 1 Y N N 37.242 9.544  3.749 1.511  0.050  0.479  C3  245 5  
245 C4  C4  C  0 1 Y N N 37.779 10.742 4.202 1.533  -1.342 0.410  C4  245 6  
245 C5  C5  C  0 1 Y N N 37.238 11.945 3.760 2.705  -1.979 0.060  C5  245 7  
245 N6  N6  N  0 1 Y N N 36.221 11.956 2.918 3.797  -1.287 -0.207 N6  245 8  
245 C7  C7  C  0 1 Y N N 35.674 10.821 2.460 3.817  0.032  -0.154 C7  245 9  
245 C8  C8  C  0 1 Y N N 36.169 9.588  2.865 2.683  0.744  0.183  C8  245 10 
245 N9  N9  N  0 1 N N N 38.107 6.162  4.086 -1.976 0.954  0.707  N9  245 11 
245 C10 C10 C  0 1 Y N N 37.871 4.916  3.680 -3.212 0.500  0.236  C10 245 12 
245 C11 C11 C  0 1 Y N N 36.913 4.641  2.712 -3.486 -0.862 0.201  C11 245 13 
245 C12 C12 C  0 1 Y N N 36.714 3.335  2.277 -4.707 -1.307 -0.265 C12 245 14 
245 C13 C13 C  0 1 Y N N 37.473 2.302  2.812 -5.657 -0.400 -0.697 C13 245 15 
245 C14 C14 C  0 1 Y N N 38.431 2.573  3.783 -5.387 0.956  -0.664 C14 245 16 
245 C15 C15 C  0 1 Y N N 38.629 3.879  4.214 -4.170 1.408  -0.194 C15 245 17 
245 HN2 HN2 H  0 1 N N N 38.533 8.421  4.799 0.398  1.552  1.342  HN2 245 18 
245 H4  H4  H  0 1 N N N 38.610 10.740 4.892 0.643  -1.914 0.629  H4  245 19 
245 H5  H5  H  0 1 N N N 37.654 12.879 4.109 2.730  -3.057 0.005  H5  245 20 
245 H8  H8  H  0 1 N N N 35.726 8.674  2.498 2.704  1.824  0.216  H8  245 21 
245 HN9 HN9 H  0 1 N N N 38.825 6.315  4.766 -1.925 1.777  1.219  HN9 245 22 
245 H11 H11 H  0 1 N N N 36.321 5.443  2.296 -2.744 -1.571 0.538  H11 245 23 
245 H12 H12 H  0 1 N N N 35.970 3.124  1.523 -4.920 -2.366 -0.292 H12 245 24 
245 H13 H13 H  0 1 N N N 37.319 1.288  2.474 -6.611 -0.751 -1.062 H13 245 25 
245 H14 H14 H  0 1 N N N 39.020 1.770  4.201 -6.131 1.662  -1.003 H14 245 26 
245 H15 H15 H  0 1 N N N 39.374 4.090  4.967 -3.962 2.468  -0.164 H15 245 27 
# 
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 
245 CL7 C7  SING N N 1  
245 C12 C11 DOUB N N 2  
245 C12 C13 SING N N 3  
245 C7  C8  DOUB N N 4  
245 C7  N6  SING N N 5  
245 C11 C10 SING N N 6  
245 C13 C14 DOUB Y N 7  
245 O1  C1  DOUB N N 8  
245 C8  C3  SING Y N 9  
245 N6  C5  DOUB N N 10 
245 C1  N9  SING Y N 11 
245 C1  N2  SING Y N 12 
245 C10 N9  SING Y N 13 
245 C10 C15 DOUB Y N 14 
245 C3  N2  SING N N 15 
245 C3  C4  DOUB N N 16 
245 C5  C4  SING N N 17 
245 C14 C15 SING Y N 18 
245 N2  HN2 SING Y N 19 
245 C4  H4  SING N N 20 
245 C5  H5  SING Y N 21 
245 C8  H8  SING Y N 22 
245 N9  HN9 SING N N 23 
245 C11 H11 SING Y N 24 
245 C12 H12 SING N N 25 
245 C13 H13 SING Y N 26 
245 C14 H14 SING N N 27 
245 C15 H15 SING N N 28 
# 
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 
245 SMILES           ACDLabs              10.04 Clc2nccc(NC(=O)Nc1ccccc1)c2                                                                          
245 InChI            InChI                1.02b InChI=1/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)/f/h15-16H 
245 InChIKey         InChI                1.02b GPXLRLUVLMHHIK-LUXCBXFACD                                                                            
245 SMILES_CANONICAL CACTVS               3.341 Clc1cc(NC(=O)Nc2ccccc2)ccn1                                                                          
245 SMILES           CACTVS               3.341 Clc1cc(NC(=O)Nc2ccccc2)ccn1                                                                          
245 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NC(=O)Nc2ccnc(c2)Cl                                                                        
245 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NC(=O)Nc2ccnc(c2)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 
245 "SYSTEMATIC NAME" ACDLabs              10.04 1-(2-chloropyridin-4-yl)-3-phenylurea  
245 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(2-chloropyridin-4-yl)-1-phenyl-urea 
# 
