data_DFW # _chem_comp.id DFW _chem_comp.name "N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 345.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DFW _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 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 DFW C2 C2 C 0 1 Y N N 14.774 -0.492 9.498 -3.800 -0.070 1.726 C2 DFW 1 DFW C10 C10 C 0 1 Y N N 18.925 -2.331 9.224 -1.040 -0.056 -1.788 C10 DFW 2 DFW C11 C11 C 0 1 Y N N 20.369 -2.618 8.871 -0.376 -0.061 -3.105 C11 DFW 3 DFW C12 C12 C 0 1 Y N N 21.153 -1.558 8.376 -0.816 0.798 -4.116 C12 DFW 4 DFW C13 C13 C 0 1 Y N N 22.475 -1.761 8.007 -0.190 0.789 -5.345 C13 DFW 5 DFW C14 C14 C 0 1 Y N N 23.047 -3.051 8.120 0.870 -0.068 -5.578 C14 DFW 6 DFW C15 C15 C 0 1 Y N N 22.276 -4.131 8.586 1.311 -0.922 -4.582 C15 DFW 7 DFW C16 C16 C 0 1 Y N N 20.937 -3.914 8.942 0.698 -0.920 -3.347 C16 DFW 8 DFW C19 C19 C 0 1 Y N N 19.191 -4.563 11.597 1.798 1.148 -0.710 C19 DFW 9 DFW C20 C20 C 0 1 Y N N 19.354 -5.798 12.263 3.160 1.181 -0.488 C20 DFW 10 DFW C21 C21 C 0 1 Y N N 18.431 -6.834 12.072 3.795 0.099 0.093 C21 DFW 11 DFW C22 C22 C 0 1 Y N N 17.362 -6.646 11.173 3.070 -1.021 0.457 C22 DFW 12 DFW N1 N1 N 0 1 Y N N 15.970 -0.325 8.923 -3.808 -0.091 0.410 N1 DFW 13 DFW C6 C6 C 0 1 Y N N 16.975 -1.200 9.164 -2.670 -0.074 -0.278 C6 DFW 14 DFW O6 O6 O 0 1 Y N N 18.307 -1.197 8.745 -2.373 -0.087 -1.589 O6 DFW 15 DFW C5 C5 C 0 1 Y N N 16.761 -2.320 9.948 -1.460 -0.025 0.433 C5 DFW 16 DFW N9 N9 N 0 1 N N N 15.107 -3.583 11.252 -0.331 0.032 2.575 N9 DFW 17 DFW C4 C4 C 0 1 Y N N 15.463 -2.500 10.485 -1.498 -0.009 1.834 C4 DFW 18 DFW N3 N3 N 0 1 Y N N 14.497 -1.581 10.230 -2.686 -0.029 2.433 N3 DFW 19 DFW C17 C17 C 0 1 Y N N 17.212 -5.410 10.509 1.708 -1.064 0.246 C17 DFW 20 DFW C1 C1 C 0 1 Y N N 17.957 -3.043 9.977 -0.398 -0.020 -0.580 C1 DFW 21 DFW C18 C18 C 0 1 Y N N 18.129 -4.359 10.713 1.062 0.021 -0.345 C18 DFW 22 DFW C23 C23 C 0 1 N N N 13.876 -4.890 12.887 1.005 0.100 4.599 C23 DFW 23 DFW C8 C8 C 0 1 N N N 13.776 -3.747 11.892 -0.392 0.055 4.038 C8 DFW 24 DFW O24 O24 O 0 1 N N N 12.846 -5.334 13.439 1.955 0.112 3.853 O24 DFW 25 DFW O3 O3 O 0 1 N N N 14.948 -5.668 12.771 1.194 0.127 5.928 O3 DFW 26 DFW H2 H2 H 0 1 N N N 13.999 0.282 9.367 -4.745 -0.086 2.250 H2 DFW 27 DFW H12 H12 H 0 1 N N N 20.710 -0.552 8.280 -1.644 1.467 -3.935 H12 DFW 28 DFW H13 H13 H 0 1 N N N 23.079 -0.920 7.627 -0.529 1.452 -6.127 H13 DFW 29 DFW H14 H14 H 0 1 N N N 24.102 -3.210 7.841 1.356 -0.071 -6.543 H14 DFW 30 DFW H15 H15 H 0 1 N N N 22.719 -5.137 8.670 2.139 -1.588 -4.772 H15 DFW 31 DFW H16 H16 H 0 1 N N N 20.319 -4.762 9.281 1.043 -1.586 -2.570 H16 DFW 32 DFW H19 H19 H 0 1 N N N 19.912 -3.748 11.778 1.304 1.994 -1.165 H19 DFW 33 DFW H20 H20 H 0 1 N N N 20.214 -5.947 12.938 3.730 2.054 -0.770 H20 DFW 34 DFW H21 H21 H 0 1 N N N 18.539 -7.786 12.619 4.861 0.129 0.264 H21 DFW 35 DFW H22 H22 H 0 1 N N N 16.644 -7.463 10.989 3.572 -1.863 0.911 H22 DFW 36 DFW H9 H9 H 0 1 N N N 15.799 -4.320 11.391 0.528 0.047 2.125 H9 DFW 37 DFW H17 H17 H 0 1 N N N 16.364 -5.264 9.819 1.143 -1.940 0.530 H17 DFW 38 DFW H8C1 1H8C H 0 0 N N N 12.955 -3.889 11.151 -0.898 -0.842 4.394 H8C1 DFW 39 DFW H8C2 2H8C H 0 0 N N N 13.399 -2.804 12.353 -0.944 0.936 4.365 H8C2 DFW 40 DFW H3 H3 H 0 1 N N N 15.011 -6.383 13.393 2.091 0.155 6.288 H3 DFW 41 # 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 DFW C2 N1 DOUB Y N 1 DFW C2 N3 SING Y N 2 DFW C2 H2 SING N N 3 DFW C10 C11 SING Y N 4 DFW C10 O6 SING Y N 5 DFW C10 C1 DOUB Y N 6 DFW C11 C12 DOUB Y N 7 DFW C11 C16 SING Y N 8 DFW C12 C13 SING Y N 9 DFW C12 H12 SING N N 10 DFW C13 C14 DOUB Y N 11 DFW C13 H13 SING N N 12 DFW C14 C15 SING Y N 13 DFW C14 H14 SING N N 14 DFW C15 C16 DOUB Y N 15 DFW C15 H15 SING N N 16 DFW C16 H16 SING N N 17 DFW C19 C20 DOUB Y N 18 DFW C19 C18 SING Y N 19 DFW C19 H19 SING N N 20 DFW C20 C21 SING Y N 21 DFW C20 H20 SING N N 22 DFW C21 C22 DOUB Y N 23 DFW C21 H21 SING N N 24 DFW C22 C17 SING Y N 25 DFW C22 H22 SING N N 26 DFW N1 C6 SING Y N 27 DFW C6 O6 SING Y N 28 DFW C6 C5 DOUB Y N 29 DFW C5 C4 SING Y N 30 DFW C5 C1 SING Y N 31 DFW N9 C4 SING N N 32 DFW N9 C8 SING N N 33 DFW N9 H9 SING N N 34 DFW C4 N3 DOUB Y N 35 DFW C17 C18 DOUB Y N 36 DFW C17 H17 SING N N 37 DFW C1 C18 SING Y N 38 DFW C23 C8 SING N N 39 DFW C23 O24 DOUB N N 40 DFW C23 O3 SING N N 41 DFW C8 H8C1 SING N N 42 DFW C8 H8C2 SING N N 43 DFW O3 H3 SING N N 44 # 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 DFW SMILES ACDLabs 10.04 "O=C(O)CNc1ncnc2oc(c(c12)c3ccccc3)c4ccccc4" DFW SMILES_CANONICAL CACTVS 3.341 "OC(=O)CNc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12" DFW SMILES CACTVS 3.341 "OC(=O)CNc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12" DFW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCC(=O)O" DFW SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCC(=O)O" DFW InChI InChI 1.03 "InChI=1S/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)" DFW InChIKey InChI 1.03 VXTCEUDVOCLEJG-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 DFW "SYSTEMATIC NAME" ACDLabs 10.04 "N-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine" DFW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(5,6-diphenylfuro[3,2-e]pyrimidin-4-yl)amino]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DFW "Create component" 2005-05-05 EBI DFW "Modify aromatic_flag" 2011-06-04 RCSB DFW "Modify descriptor" 2011-06-04 RCSB #