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                    2008-10-14 
_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 N 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 N 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 InChI            InChI                1.02b InChI=1/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                1.02b VDJWWYRYKMXMKA-UHFFFAOYAY                                                                                                     
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                                                                                      
# 
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 
# 
