data_859
# 
_chem_comp.id                                    859 
_chem_comp.name                                  2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-26 
_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                        321.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     859 
_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        ? 
_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 
859 C1   C1   C 0 1 Y N N 17.771 107.535 51.061 1.236  0.752  7.117  C1   859 1  
859 N2   N2   N 0 1 Y N N 18.881 107.079 50.470 1.752  -0.172 6.284  N2   859 2  
859 C3   C3   C 0 1 Y N N 18.875 106.666 49.193 1.255  -0.158 5.025  C3   859 3  
859 C4   C4   C 0 1 Y N N 17.695 106.699 48.452 0.284  0.735  4.606  C4   859 4  
859 C5   C5   C 0 1 Y N N 16.555 107.192 49.119 -0.162 1.632  5.555  C5   859 5  
859 N6   N6   N 0 1 Y N N 16.596 107.602 50.420 0.293  1.668  6.825  N6   859 6  
859 N7   N7   N 0 1 N N N 20.036 106.183 48.648 1.737  -1.089 4.087  N7   859 7  
859 C8   C8   C 0 1 Y N N 21.342 106.037 49.158 2.701  -2.119 4.171  C8   859 8  
859 C9   C9   C 0 1 Y N N 22.342 105.433 48.330 3.448  -2.493 3.054  C9   859 9  
859 C10  C10  C 0 1 Y N N 23.663 105.264 48.823 4.395  -3.512 3.158  C10  859 10 
859 C11  C11  C 0 1 Y N N 24.020 105.694 50.118 4.594  -4.157 4.379  C11  859 11 
859 C12  C12  C 0 1 Y N N 23.061 106.283 50.943 3.846  -3.783 5.496  C12  859 12 
859 C13  C13  C 0 1 Y N N 21.758 106.451 50.468 2.900  -2.764 5.392  C13  859 13 
859 N14  N14  N 0 1 N N N 17.821 107.934 52.372 1.736  0.761  8.437  N14  859 14 
859 C15  C15  C 0 1 Y N N 18.908 108.034 53.226 2.701  -0.024 9.095  C15  859 15 
859 C16  C16  C 0 1 Y N N 18.903 109.096 54.160 2.596  -0.259 10.468 C16  859 16 
859 C17  C17  C 0 1 Y N N 19.966 109.277 55.074 3.552  -1.038 11.120 C17  859 17 
859 C18  C18  C 0 1 Y N N 21.075 108.388 55.072 4.615  -1.583 10.401 C18  859 18 
859 C19  C19  C 0 1 Y N N 21.110 107.322 54.153 4.723  -1.350 9.030  C19  859 19 
859 C20  C20  C 0 1 Y N N 20.038 107.151 53.248 3.767  -0.571 8.378  C20  859 20 
859 O21  O21  O 0 1 N N N 22.191 106.451 54.138 5.760  -1.885 8.328  O21  859 21 
859 C22  C22  C 0 1 N N N 22.017 104.947 46.966 3.265  -1.839 1.765  C22  859 22 
859 N23  N23  N 0 1 N N N 23.010 104.364 46.273 4.044  -0.720 1.493  N23  859 23 
859 O24  O24  O 0 1 N N N 20.905 105.046 46.460 2.431  -2.254 0.944  O24  859 24 
859 H4   H4   H 0 1 N N N 17.656 106.366 47.425 -0.108 0.739  3.597  H4   859 25 
859 H5   H5   H 0 1 N N N 15.619 107.247 48.583 -0.922 2.368  5.314  H5   859 26 
859 HN7  HN7  H 0 1 N N N 19.937 105.873 47.702 1.311  -1.008 3.170  HN7  859 27 
859 H10  H10  H 0 1 N N N 24.408 104.798 48.195 4.984  -3.813 2.296  H10  859 28 
859 H11  H11  H 0 1 N N N 25.033 105.568 50.470 5.331  -4.951 4.460  H11  859 29 
859 H12  H12  H 0 1 N N N 23.324 106.606 51.940 4.001  -4.286 6.446  H12  859 30 
859 H13  H13  H 0 1 N N N 21.029 106.914 51.117 2.323  -2.481 6.269  H13  859 31 
859 HN14 HN14 H 0 0 N N N 16.941 108.191 52.772 1.316  1.474  9.025  HN14 859 32 
859 H16  H16  H 0 1 N N N 18.070 109.783 54.175 1.772  0.162  11.038 H16  859 33 
859 H17  H17  H 0 1 N N N 19.935 110.096 55.778 3.469  -1.218 12.187 H17  859 34 
859 H18  H18  H 0 1 N N N 21.886 108.529 55.771 5.357  -2.189 10.915 H18  859 35 
859 H20  H20  H 0 1 N N N 20.071 106.328 52.550 3.854  -0.393 7.308  H20  859 36 
859 HO21 HO21 H 0 0 N N N 22.425 106.252 53.239 5.895  -2.812 8.582  HO21 859 37 
859 H231 1H23 H 0 0 N N N 22.707 104.060 45.370 4.707  -0.395 2.189  H231 859 38 
859 H232 2H23 H 0 0 N N N 23.941 104.248 46.619 3.963  -0.221 0.613  H232 859 39 
# 
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 
859 C1  N6   DOUB Y N 1  
859 C1  N2   SING Y N 2  
859 C1  N14  SING N N 3  
859 N2  C3   DOUB Y N 4  
859 C3  C4   SING Y N 5  
859 C3  N7   SING N N 6  
859 C4  C5   DOUB Y N 7  
859 C4  H4   SING N N 8  
859 C5  N6   SING Y N 9  
859 C5  H5   SING N N 10 
859 N7  C8   SING N N 11 
859 N7  HN7  SING N N 12 
859 C8  C9   SING Y N 13 
859 C8  C13  DOUB Y N 14 
859 C9  C22  SING N N 15 
859 C9  C10  DOUB Y N 16 
859 C10 C11  SING Y N 17 
859 C10 H10  SING N N 18 
859 C11 C12  DOUB Y N 19 
859 C11 H11  SING N N 20 
859 C12 C13  SING Y N 21 
859 C12 H12  SING N N 22 
859 C13 H13  SING N N 23 
859 N14 C15  SING N N 24 
859 N14 HN14 SING N N 25 
859 C15 C20  DOUB Y N 26 
859 C15 C16  SING Y N 27 
859 C16 C17  DOUB Y N 28 
859 C16 H16  SING N N 29 
859 C17 C18  SING Y N 30 
859 C17 H17  SING N N 31 
859 C18 C19  DOUB Y N 32 
859 C18 H18  SING N N 33 
859 C19 C20  SING Y N 34 
859 C19 O21  SING N N 35 
859 C20 H20  SING N N 36 
859 O21 HO21 SING N N 37 
859 C22 N23  SING N N 38 
859 C22 O24  DOUB N N 39 
859 N23 H231 SING N N 40 
859 N23 H232 SING N N 41 
# 
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 
859 SMILES           ACDLabs              10.04 O=C(N)c1ccccc1Nc2nc(ncc2)Nc3cc(O)ccc3                                                                                                           
859 InChI            InChI                1.02b InChI=1/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)/f/h20-21H,18H2 
859 InChIKey         InChI                1.02b QHPKKGUGRGRSGA-SRJLMZSRCO                                                                                                                       
859 SMILES_CANONICAL CACTVS               3.341 NC(=O)c1ccccc1Nc2ccnc(Nc3cccc(O)c3)n2                                                                                                           
859 SMILES           CACTVS               3.341 NC(=O)c1ccccc1Nc2ccnc(Nc3cccc(O)c3)n2                                                                                                           
859 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3cccc(c3)O                                                                                                       
859 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3cccc(c3)O                                                                                                       
# 
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 
859 "SYSTEMATIC NAME" ACDLabs              10.04 2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide 
859 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl]amino]benzamide 
# 
