data_246
# 
_chem_comp.id                                    246 
_chem_comp.name                                  1-benzyl-3-(2-chloropyridin-4-yl)urea 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 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                        261.707 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     246 
_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        2qpm 
_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 
246 CL5 CL5 CL 0 0 N N N 34.872 2.449  0.873 -5.592 1.552  -0.005 CL5 246 1  
246 C1  C1  C  0 1 N N N 36.968 6.610  3.414 0.300  -0.522 -0.056 C1  246 2  
246 O1  O1  O  0 1 N N N 36.012 6.523  2.655 0.044  -1.494 -0.740 O1  246 3  
246 N2  N2  N  0 1 N N N 37.284 7.772  3.984 1.577  -0.117 0.088  N2  246 4  
246 C3  C3  C  0 1 Y N N 37.453 4.332  3.270 -2.023 -0.207 0.327  C3  246 5  
246 N3  N3  N  0 1 N N N 37.731 5.588  3.725 -0.694 0.153  0.554  N3  246 6  
246 C4  C4  C  0 1 Y N N 36.435 4.089  2.361 -3.027 0.758  0.282  C4  246 7  
246 C5  C5  C  0 1 Y N N 36.139 2.779  2.003 -4.330 0.361  0.054  C5  246 8  
246 N6  N6  N  0 1 Y N N 36.838 1.761  2.528 -4.628 -0.914 -0.119 N6  246 9  
246 C7  C7  C  0 1 Y N N 37.826 1.963  3.382 -3.705 -1.857 -0.083 C7  246 10 
246 C8  C8  C  0 1 Y N N 38.166 3.248  3.778 -2.380 -1.541 0.134  C8  246 11 
246 C9  C9  C  0 1 N N N 36.505 8.982  3.687 2.658  -0.850 -0.575 C9  246 12 
246 C10 C10 C  0 1 Y N N 37.375 10.232 3.824 3.978  -0.197 -0.256 C10 246 13 
246 C11 C11 C  0 1 Y N N 37.117 11.341 3.027 4.466  0.808  -1.069 C11 246 14 
246 C12 C12 C  0 1 Y N N 37.888 12.490 3.160 5.677  1.407  -0.776 C12 246 15 
246 C13 C13 C  0 1 Y N N 38.919 12.529 4.093 6.400  1.001  0.330  C13 246 16 
246 C14 C14 C  0 1 Y N N 39.178 11.419 4.889 5.911  -0.004 1.144  C14 246 17 
246 C15 C15 C  0 1 Y N N 38.407 10.270 4.755 4.698  -0.600 0.854  C15 246 18 
246 HN2 HN2 H  0 1 N N N 38.056 7.821  4.618 1.781  0.661  0.631  HN2 246 19 
246 HN3 HN3 H  0 1 N N N 38.531 5.733  4.307 -0.486 0.889  1.150  HN3 246 20 
246 H4  H4  H  0 1 N N N 35.877 4.910  1.935 -2.790 1.802  0.423  H4  246 21 
246 H7  H7  H  0 1 N N N 38.374 1.119  3.775 -3.991 -2.888 -0.229 H7  246 22 
246 H8  H8  H  0 1 N N N 38.976 3.407  4.474 -1.630 -2.317 0.158  H8  246 23 
246 H91 1H9 H  0 1 N N N 35.664 9.050  4.393 2.668  -1.881 -0.221 H91 246 24 
246 H92 2H9 H  0 1 N N N 36.134 8.920  2.653 2.498  -0.838 -1.653 H92 246 25 
246 H11 H11 H  0 1 N N N 36.316 11.310 2.303 3.902  1.125  -1.934 H11 246 26 
246 H12 H12 H  0 1 N N N 37.687 13.351 2.540 6.059  2.192  -1.412 H12 246 27 
246 H13 H13 H  0 1 N N N 39.518 13.421 4.199 7.346  1.469  0.559  H13 246 28 
246 H14 H14 H  0 1 N N N 39.979 11.449 5.612 6.475  -0.321 2.009  H14 246 29 
246 H15 H15 H  0 1 N N N 38.609 9.408  5.373 4.314  -1.382 1.492  H15 246 30 
# 
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 
246 CL5 C5  SING N N 1  
246 C5  C4  DOUB N N 2  
246 C5  N6  SING N N 3  
246 C4  C3  SING N N 4  
246 N6  C7  DOUB N N 5  
246 O1  C1  DOUB N N 6  
246 C11 C12 DOUB Y N 7  
246 C11 C10 SING N N 8  
246 C12 C13 SING Y N 9  
246 C3  N3  SING N N 10 
246 C3  C8  DOUB Y N 11 
246 C7  C8  SING Y N 12 
246 C1  N3  SING Y N 13 
246 C1  N2  SING Y N 14 
246 C9  C10 SING N N 15 
246 C9  N2  SING N N 16 
246 C10 C15 DOUB N N 17 
246 C13 C14 DOUB N N 18 
246 C15 C14 SING N N 19 
246 N2  HN2 SING N N 20 
246 N3  HN3 SING Y N 21 
246 C4  H4  SING Y N 22 
246 C7  H7  SING Y N 23 
246 C8  H8  SING N N 24 
246 C9  H91 SING Y N 25 
246 C9  H92 SING N N 26 
246 C11 H11 SING Y N 27 
246 C12 H12 SING N N 28 
246 C13 H13 SING N N 29 
246 C14 H14 SING Y N 30 
246 C15 H15 SING N N 31 
# 
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 
246 SMILES           ACDLabs              10.04 Clc2nccc(NC(=O)NCc1ccccc1)c2                                                                                 
246 InChI            InChI                1.02b InChI=1/C13H12ClN3O/c14-12-8-11(6-7-15-12)17-13(18)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,15,16,17,18)/f/h16-17H 
246 InChIKey         InChI                1.02b XDVQQOIDSVMNNN-XQMQJMAZCA                                                                                    
246 SMILES_CANONICAL CACTVS               3.341 Clc1cc(NC(=O)NCc2ccccc2)ccn1                                                                                 
246 SMILES           CACTVS               3.341 Clc1cc(NC(=O)NCc2ccccc2)ccn1                                                                                 
246 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNC(=O)Nc2ccnc(c2)Cl                                                                               
246 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNC(=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 
246 "SYSTEMATIC NAME" ACDLabs              10.04 1-benzyl-3-(2-chloropyridin-4-yl)urea         
246 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(2-chloropyridin-4-yl)-3-(phenylmethyl)urea 
# 
