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 2011-06-04 _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 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" 859 InChI InChI 1.03 "InChI=1S/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)" 859 InChIKey InChI 1.03 QHPKKGUGRGRSGA-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 859 "Create component" 2006-10-26 RCSB 859 "Modify descriptor" 2011-06-04 RCSB #