data_979
# 
_chem_comp.id                                    979 
_chem_comp.name                                  5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "FURANOPYRIDIMIDINE 1" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-12 
_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                        399.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     979 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
979 C1   C1   C 0 1 Y N N 30.666 21.633 8.070  2.238  -6.317 1.655  C1   979 1  
979 N2   N2   N 0 1 Y N N 31.178 22.680 7.424  1.860  -5.808 0.465  N2   979 2  
979 C3   C3   C 0 1 Y N N 31.970 23.610 8.065  1.264  -4.612 0.618  C3   979 3  
979 C4   C4   C 0 1 Y N N 32.324 23.479 9.419  1.042  -3.945 1.819  C4   979 4  
979 C5   C5   C 0 1 Y N N 31.759 22.307 10.060 1.479  -4.572 2.995  C5   979 5  
979 N6   N6   N 0 1 Y N N 30.980 21.454 9.365  2.088  -5.785 2.889  N6   979 6  
979 O8   O8   O 0 1 Y N N 32.549 24.708 7.508  0.781  -3.870 -0.420 O8   979 7  
979 C9   C9   C 0 1 Y N N 33.255 25.332 8.508  0.255  -2.737 0.115  C9   979 8  
979 C10  C10  C 0 1 Y N N 33.160 24.535 9.810  0.390  -2.734 1.485  C10  979 9  
979 N11  N11  N 0 1 N N N 31.959 21.960 11.368 1.301  -3.987 4.242  N11  979 10 
979 C12  C12  C 0 1 N N N 31.042 22.445 12.385 1.729  -4.586 5.477  C12  979 11 
979 C13  C13  C 0 1 N N N 31.662 22.273 13.779 1.379  -3.724 6.679  C13  979 12 
979 N16  N16  N 0 1 N N N 30.847 22.826 14.915 1.831  -4.320 7.935  N16  979 13 
979 C33  C33  C 0 1 Y N N 33.750 24.816 11.172 -0.072 -1.663 2.321  C33  979 14 
979 C34  C34  C 0 1 Y N N 33.494 26.085 11.830 -1.368 -1.689 2.837  C34  979 15 
979 C35  C35  C 0 1 Y N N 34.114 26.370 13.086 -1.816 -0.648 3.651  C35  979 16 
979 C36  C36  C 0 1 Y N N 35.001 25.391 13.673 -0.969 0.419  3.948  C36  979 17 
979 C37  C37  C 0 1 Y N N 35.250 24.118 13.033 0.327  0.446  3.433  C37  979 18 
979 C38  C38  C 0 1 Y N N 34.638 23.842 11.779 0.775  -0.595 2.619  C38  979 19 
979 C44  C44  C 0 1 Y N N 34.030 26.592 8.232  -0.305 -1.825 -0.846 C44  979 20 
979 C45  C45  C 0 1 Y N N 33.664 27.401 7.082  0.493  -0.834 -1.422 C45  979 21 
979 C46  C46  C 0 1 Y N N 34.387 28.609 6.814  -0.051 0.050  -2.354 C46  979 22 
979 C47  C47  C 0 1 Y N N 35.470 29.015 7.696  -1.395 -0.056 -2.714 C47  979 23 
979 C48  C48  C 0 1 Y N N 35.841 28.232 8.830  -2.195 -1.045 -2.140 C48  979 24 
979 C49  C49  C 0 1 Y N N 35.119 27.028 9.094  -1.651 -1.928 -1.208 C49  979 25 
979 C2   C2   C 0 1 N N N 31.570 22.599 16.229 1.535  -3.435 9.069  C2   979 26 
979 C7   C7   C 0 1 N N N 30.463 24.297 14.707 1.219  -5.640 8.137  C7   979 27 
979 C11  C11  C 0 1 N N N 32.796 23.600 16.383 1.999  -4.065 10.384 C11  979 28 
979 C15  C15  C 0 1 N N N 31.573 25.334 15.078 1.685  -6.257 9.457  C15  979 29 
979 N1   N1   N 0 1 N N N 30.011 20.941 7.562  1.396  -5.383 10.596 N1   979 30 
979 H1   H1   H 0 1 N N N ?      ?      ?      2.729  -7.283 1.617  H1   979 31 
979 HN11 HN11 H 0 0 N N N 31.913 20.962 11.403 0.840  -3.082 4.278  HN11 979 32 
979 H121 1H12 H 0 0 N N N 30.835 23.511 12.209 2.813  -4.720 5.411  H121 979 33 
979 H122 2H12 H 0 0 N N N 30.107 21.868 12.332 1.261  -5.573 5.544  H122 979 34 
979 H131 1H13 H 0 0 N N N 31.790 21.195 13.955 0.298  -3.572 6.760  H131 979 35 
979 H132 2H13 H 0 0 N N N 32.604 22.841 13.770 1.863  -2.747 6.595  H132 979 36 
979 H38  H38  H 0 1 N N N 34.835 22.906 11.278 1.788  -0.560 2.225  H38  979 37 
979 H37  H37  H 0 1 N N N 35.892 23.387 13.501 0.987  1.276  3.666  H37  979 38 
979 H36  H36  H 0 1 N N N 35.489 25.615 14.610 -1.318 1.229  4.581  H36  979 39 
979 H35  H35  H 0 1 N N N 33.922 27.306 13.590 -2.825 -0.669 4.051  H35  979 40 
979 H34  H34  H 0 1 N N N 32.838 26.810 11.372 -2.041 -2.513 2.613  H34  979 41 
979 H45  H45  H 0 1 N N N 32.855 27.095 6.435  1.542  -0.739 -1.152 H45  979 42 
979 H46  H46  H 0 1 N N N 34.128 29.216 5.959  0.572  0.820  -2.799 H46  979 43 
979 H47  H47  H 0 1 N N N 36.005 29.930 7.488  -1.819 0.632  -3.439 H47  979 44 
979 H48  H48  H 0 1 N N N 36.650 28.543 9.474  -3.241 -1.127 -2.421 H48  979 45 
979 H49  H49  H 0 1 N N N 35.387 26.428 9.951  -2.288 -2.694 -0.771 H49  979 46 
979 H21  1H2  H 0 1 N N N 30.866 22.765 17.058 0.459  -3.218 9.121  H21  979 47 
979 H22  2H2  H 0 1 N N N 31.953 21.568 16.246 2.056  -2.479 8.935  H22  979 48 
979 H2   H2   H 0 1 N N N 30.225 24.431 13.641 1.508  -6.308 7.317  H2   979 49 
979 H111 1H11 H 0 0 N N N 32.848 24.598 16.843 3.094  -4.148 10.399 H111 979 50 
979 H112 2H11 H 0 0 N N N 33.745 23.599 16.940 1.717  -3.410 11.216 H112 979 51 
979 H3   H3   H 0 1 N N N 31.629 26.381 15.411 1.172  -7.213 9.608  H3   979 52 
979 HN1  HN1  H 0 1 N N N 29.970 20.632 6.612  1.772  -5.797 11.448 HN1  979 53 
979 H7   H7   H 0 1 N N N 29.618 24.494 15.384 0.123  -5.565 8.128  H7   979 54 
979 H15  H15  H 0 1 N N N 32.362 25.531 15.819 2.760  -6.474 9.417  H15  979 55 
# 
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 
979 C1  N6   DOUB Y N 1  
979 C1  N2   SING Y N 2  
979 C1  H1   SING N N 3  
979 N2  C3   DOUB Y N 4  
979 C3  C4   SING Y N 5  
979 C3  O8   SING Y N 6  
979 C4  C5   DOUB Y N 7  
979 C4  C10  SING Y N 8  
979 C5  N6   SING Y N 9  
979 C5  N11  SING N N 10 
979 O8  C9   SING Y N 11 
979 C9  C10  DOUB Y N 12 
979 C9  C44  SING N N 13 
979 C10 C33  SING N N 14 
979 N11 C12  SING N N 15 
979 N11 HN11 SING N N 16 
979 C12 C13  SING N N 17 
979 C12 H121 SING N N 18 
979 C12 H122 SING N N 19 
979 C13 N16  SING N N 20 
979 C13 H131 SING N N 21 
979 C13 H132 SING N N 22 
979 N16 C7   SING N N 23 
979 N16 C2   SING N N 24 
979 C33 C38  DOUB Y N 25 
979 C33 C34  SING Y N 26 
979 C34 C35  DOUB Y N 27 
979 C34 H34  SING N N 28 
979 C35 C36  SING Y N 29 
979 C35 H35  SING N N 30 
979 C36 C37  DOUB Y N 31 
979 C36 H36  SING N N 32 
979 C37 C38  SING Y N 33 
979 C37 H37  SING N N 34 
979 C38 H38  SING N N 35 
979 C44 C45  DOUB Y N 36 
979 C44 C49  SING Y N 37 
979 C45 C46  SING Y N 38 
979 C45 H45  SING N N 39 
979 C46 C47  DOUB Y N 40 
979 C46 H46  SING N N 41 
979 C47 C48  SING Y N 42 
979 C47 H47  SING N N 43 
979 C48 C49  DOUB Y N 44 
979 C48 H48  SING N N 45 
979 C49 H49  SING N N 46 
979 C2  C11  SING N N 47 
979 C2  H21  SING N N 48 
979 C2  H22  SING N N 49 
979 C7  C15  SING N N 50 
979 C7  H2   SING N N 51 
979 C7  H7   SING N N 52 
979 C11 N1   SING N N 53 
979 C11 H111 SING N N 54 
979 C11 H112 SING N N 55 
979 C15 N1   SING N N 56 
979 C15 H3   SING N N 57 
979 C15 H15  SING N N 58 
979 N1  HN1  SING N N 59 
# 
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 
979 SMILES           ACDLabs              10.04 n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NCCN5CCNCC5                                                                                                             
979 InChI            InChI                1.02b InChI=1/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)/f/h26H 
979 InChIKey         InChI                1.02b PTILEOLOGGMFCS-HXTKINSTCD                                                                                                                                  
979 SMILES_CANONICAL CACTVS               3.341 C1CN(CCN1)CCNc2ncnc3oc(c4ccccc4)c(c5ccccc5)c23                                                                                                             
979 SMILES           CACTVS               3.341 C1CN(CCN1)CCNc2ncnc3oc(c4ccccc4)c(c5ccccc5)c23                                                                                                             
979 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCN5CCNCC5                                                                                                               
979 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCN5CCNCC5                                                                                                               
# 
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 
979 "SYSTEMATIC NAME" ACDLabs              10.04 5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine 
979 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[3,2-e]pyrimidin-4-amine 
# 
