data_DFY # _chem_comp.id DFY _chem_comp.name "(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N3 O2" _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 345.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DFY _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 2BRG _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 DFY C2 C2 C 0 1 Y N N 5.827 -2.094 19.764 -3.061 -0.130 -2.628 C2 DFY 1 DFY C10 C10 C 0 1 Y N N 1.796 -4.085 19.924 -1.172 0.116 1.415 C10 DFY 2 DFY C11 C11 C 0 1 Y N N 0.453 -4.435 20.224 -0.824 0.227 2.844 C11 DFY 3 DFY C12 C12 C 0 1 Y N N 0.001 -5.776 20.225 -1.531 -0.510 3.798 C12 DFY 4 DFY C13 C13 C 0 1 Y N N -1.320 -6.115 20.543 -1.200 -0.401 5.132 C13 DFY 5 DFY C14 C14 C 0 1 Y N N -2.205 -5.109 20.909 -0.171 0.434 5.527 C14 DFY 6 DFY C15 C15 C 0 1 Y N N -1.755 -3.789 20.937 0.532 1.167 4.588 C15 DFY 7 DFY C16 C16 C 0 1 Y N N -0.447 -3.432 20.604 0.216 1.065 3.250 C16 DFY 8 DFY C19 C19 C 0 1 Y N N 1.410 -6.077 17.575 1.775 -1.231 1.175 C19 DFY 9 DFY C20 C20 C 0 1 Y N N 1.045 -7.307 17.023 3.148 -1.320 1.275 C20 DFY 10 DFY C21 C21 C 0 1 Y N N 1.666 -8.481 17.441 3.951 -0.342 0.715 C21 DFY 11 DFY C22 C22 C 0 1 Y N N 2.670 -8.408 18.423 3.383 0.729 0.050 C22 DFY 12 DFY N1 N1 N 0 1 Y N N 4.593 -1.988 20.290 -3.366 0.015 -1.355 N1 DFY 13 DFY C6 C6 C 0 1 Y N N 3.672 -2.912 20.034 -2.415 0.033 -0.425 C6 DFY 14 DFY O6 O6 O 0 1 Y N N 2.371 -2.963 20.459 -2.423 0.162 0.912 O6 DFY 15 DFY C5 C5 C 0 1 Y N N 3.975 -4.033 19.216 -1.078 -0.113 -0.833 C5 DFY 16 DFY N9 N9 N 0 1 N N N 5.814 -5.091 17.906 0.501 -0.402 -2.644 N9 DFY 17 DFY C4 C4 C 0 1 Y N N 5.304 -4.104 18.695 -0.799 -0.260 -2.198 C4 DFY 18 DFY N3 N3 N 0 1 Y N N 6.190 -3.115 18.992 -1.819 -0.265 -3.053 N3 DFY 19 DFY C17 C17 C 0 1 Y N N 3.035 -7.179 18.984 2.011 0.827 -0.061 C17 DFY 20 DFY C1 C1 C 0 1 Y N N 2.752 -4.764 19.152 -0.276 -0.050 0.395 C1 DFY 21 DFY C18 C18 C 0 1 Y N N 2.423 -5.992 18.548 1.196 -0.152 0.506 C18 DFY 22 DFY C23 C23 C 0 1 N N N 7.811 -4.213 16.661 0.317 0.847 -4.741 C23 DFY 23 DFY C8 C8 C 0 1 N N N 7.306 -5.148 17.805 0.434 -0.538 -4.105 C8 DFY 24 DFY O24 O24 O 0 1 N N N 8.231 -2.930 17.155 1.516 1.586 -4.497 O24 DFY 25 DFY CAA CAA C 0 1 N N N 4.933 -6.048 17.217 0.988 -1.686 -2.123 CAA DFY 26 DFY H2 H2 H 0 1 N N N 6.566 -1.304 19.981 -3.860 -0.139 -3.354 H2 DFY 27 DFY H12 H12 H 0 1 N N N 0.711 -6.579 19.967 -2.335 -1.162 3.491 H12 DFY 28 DFY H13 H13 H 0 1 N N N -1.653 -7.166 20.503 -1.746 -0.970 5.870 H13 DFY 29 DFY H14 H14 H 0 1 N N N -3.248 -5.350 21.174 0.083 0.516 6.574 H14 DFY 30 DFY H15 H15 H 0 1 N N N -2.461 -2.995 21.234 1.334 1.819 4.904 H15 DFY 31 DFY H16 H16 H 0 1 N N N -0.128 -2.377 20.640 0.767 1.637 2.518 H16 DFY 32 DFY H19 H19 H 0 1 N N N 0.897 -5.159 17.243 1.150 -1.994 1.614 H19 DFY 33 DFY H20 H20 H 0 1 N N N 0.259 -7.349 16.250 3.597 -2.154 1.793 H20 DFY 34 DFY H21 H21 H 0 1 N N N 1.375 -9.453 17.009 5.025 -0.416 0.796 H21 DFY 35 DFY H22 H22 H 0 1 N N N 3.176 -9.330 18.755 4.014 1.489 -0.385 H22 DFY 36 DFY H17 H17 H 0 1 N N N 3.806 -7.142 19.772 1.569 1.664 -0.581 H17 DFY 37 DFY H231 1H23 H 0 0 N N N 7.043 -4.105 15.859 -0.530 1.377 -4.306 H231 DFY 38 DFY H232 2H23 H 0 0 N N N 8.619 -4.701 16.068 0.167 0.743 -5.816 H232 DFY 39 DFY H8C1 1H8C H 0 0 N N N 7.674 -6.193 17.680 1.338 -1.029 -4.466 H8C1 DFY 40 DFY H8C2 2H8C H 0 0 N N N 7.797 -4.915 18.779 -0.436 -1.136 -4.375 H8C2 DFY 41 DFY H24 H24 H 0 1 N N N 8.538 -2.361 16.459 1.401 2.451 -4.913 H24 DFY 42 DFY HAA1 1HAA H 0 0 N N N 5.350 -6.856 16.571 0.935 -1.680 -1.034 HAA1 DFY 43 DFY HAA2 2HAA H 0 0 N N N 4.199 -5.467 16.611 0.370 -2.495 -2.512 HAA2 DFY 44 DFY HAA3 3HAA H 0 0 N N N 4.275 -6.523 17.981 2.022 -1.837 -2.435 HAA3 DFY 45 # 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 DFY C2 N1 DOUB Y N 1 DFY C2 N3 SING Y N 2 DFY C2 H2 SING N N 3 DFY C10 C11 SING Y N 4 DFY C10 O6 SING Y N 5 DFY C10 C1 DOUB Y N 6 DFY C11 C12 DOUB Y N 7 DFY C11 C16 SING Y N 8 DFY C12 C13 SING Y N 9 DFY C12 H12 SING N N 10 DFY C13 C14 DOUB Y N 11 DFY C13 H13 SING N N 12 DFY C14 C15 SING Y N 13 DFY C14 H14 SING N N 14 DFY C15 C16 DOUB Y N 15 DFY C15 H15 SING N N 16 DFY C16 H16 SING N N 17 DFY C19 C20 DOUB Y N 18 DFY C19 C18 SING Y N 19 DFY C19 H19 SING N N 20 DFY C20 C21 SING Y N 21 DFY C20 H20 SING N N 22 DFY C21 C22 DOUB Y N 23 DFY C21 H21 SING N N 24 DFY C22 C17 SING Y N 25 DFY C22 H22 SING N N 26 DFY N1 C6 SING Y N 27 DFY C6 O6 SING Y N 28 DFY C6 C5 DOUB Y N 29 DFY C5 C4 SING Y N 30 DFY C5 C1 SING Y N 31 DFY N9 C4 SING N N 32 DFY N9 C8 SING N N 33 DFY N9 CAA SING N N 34 DFY C4 N3 DOUB Y N 35 DFY C17 C18 DOUB Y N 36 DFY C17 H17 SING N N 37 DFY C1 C18 SING Y N 38 DFY C23 C8 SING N N 39 DFY C23 O24 SING N N 40 DFY C23 H231 SING N N 41 DFY C23 H232 SING N N 42 DFY C8 H8C1 SING N N 43 DFY C8 H8C2 SING N N 44 DFY O24 H24 SING N N 45 DFY CAA HAA1 SING N N 46 DFY CAA HAA2 SING N N 47 DFY CAA HAA3 SING N N 48 # 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 DFY SMILES ACDLabs 10.04 "n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)N(CCO)C" DFY SMILES_CANONICAL CACTVS 3.341 "CN(CCO)c1ncnc2oc(c3ccccc3)c(c4ccccc4)c12" DFY SMILES CACTVS 3.341 "CN(CCO)c1ncnc2oc(c3ccccc3)c(c4ccccc4)c12" DFY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(CCO)c1c2c(c(oc2ncn1)c3ccccc3)c4ccccc4" DFY SMILES "OpenEye OEToolkits" 1.5.0 "CN(CCO)c1c2c(c(oc2ncn1)c3ccccc3)c4ccccc4" DFY InChI InChI 1.03 "InChI=1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3" DFY InChIKey InChI 1.03 VDJWWYRYKMXMKA-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 DFY "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)(methyl)amino]ethanol" DFY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(5,6-diphenylfuro[3,2-e]pyrimidin-4-yl)-methyl-amino]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DFY "Create component" 2005-05-05 EBI DFY "Modify aromatic_flag" 2011-06-04 RCSB DFY "Modify descriptor" 2011-06-04 RCSB #