data_2FF
# 
_chem_comp.id                                    2FF 
_chem_comp.name                                  "(5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H24 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-04 
_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                        412.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2FF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2ZA5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
2FF C1   C1   C 0 1 Y N N 29.002 114.939 96.480  -4.631 -0.687 -0.858 C1   2FF 1  
2FF C2   C2   C 0 1 Y N N 29.076 114.208 95.277  -3.924 -0.604 0.321  C2   2FF 2  
2FF C3   C3   C 0 1 Y N N 27.849 113.911 94.513  -4.165 -1.502 1.356  C3   2FF 3  
2FF C4   C4   C 0 1 Y N N 26.605 114.376 94.963  -5.141 -2.479 1.186  C4   2FF 4  
2FF C5   C5   C 0 1 Y N N 26.533 115.109 96.181  -5.850 -2.556 0.004  C5   2FF 5  
2FF C6   C6   C 0 1 Y N N 27.733 115.398 96.935  -5.597 -1.664 -1.020 C6   2FF 6  
2FF O13  O13  O 0 1 N N N 28.194 113.153 93.316  -3.346 -1.262 2.418  O13  2FF 7  
2FF C8   C8   C 0 1 N N N 29.580 112.774 93.379  -2.823 0.075  2.321  C8   2FF 8  
2FF C7   C7   C 0 1 N N N 30.213 113.552 94.511  -2.846 0.337  0.803  C7   2FF 9  
2FF C10  C10  C 0 1 N N N 31.050 114.752 93.996  -1.500 -0.016 0.183  C10  2FF 10 
2FF C11  C11  C 0 1 N N N 32.392 114.257 93.392  -0.417 0.901  0.761  C11  2FF 11 
2FF N22  N22  N 0 1 N N N 33.073 113.299 94.251  -0.837 2.298  0.584  N22  2FF 12 
2FF C13  C13  C 0 1 N N N 32.346 112.179 94.856  -2.149 2.714  1.098  C13  2FF 13 
2FF C14  C14  C 0 1 N N N 31.061 112.708 95.509  -3.222 1.785  0.518  C14  2FF 14 
2FF C15  C15  C 0 1 N N N 34.267 113.679 94.943  -0.033 3.182  -0.039 C15  2FF 15 
2FF C32  C32  C 0 1 Y N N 35.056 114.913 94.620  1.334  2.801  -0.400 C32  2FF 16 
2FF O35  O35  O 0 1 Y N N 35.686 115.624 95.646  1.954  1.656  -0.045 O35  2FF 17 
2FF C18  C18  C 0 1 Y N N 36.388 116.679 95.054  3.200  1.647  -0.553 C18  2FF 18 
2FF C19  C19  C 0 1 Y N N 36.201 116.638 93.648  3.392  2.820  -1.258 C19  2FF 19 
2FF C20  C20  C 0 1 Y N N 35.366 115.510 93.373  2.205  3.549  -1.164 C20  2FF 20 
2FF C21  C21  C 0 1 N N N 37.188 117.647 95.901  4.163  0.600  -0.391 C21  2FF 21 
2FF C22  C22  C 0 1 N N N 37.756 118.355 96.639  4.952  -0.259 -0.258 C22  2FF 22 
2FF C46  C46  C 0 1 Y N N 38.451 119.249 97.637  5.916  -1.306 -0.096 C46  2FF 23 
2FF C24  C24  C 0 1 Y N N 38.798 118.748 98.915  7.182  -1.193 -0.679 C24  2FF 24 
2FF C25  C25  C 0 1 Y N N 39.462 119.593 99.822  8.104  -2.205 -0.518 C25  2FF 25 
2FF C26  C26  C 0 1 Y N N 39.777 120.921 99.443  7.779  -3.332 0.217  C26  2FF 26 
2FF C27  C27  C 0 1 Y N N 39.422 121.413 98.166  6.528  -3.451 0.797  C27  2FF 27 
2FF C28  C28  C 0 1 Y N N 38.755 120.572 97.256  5.597  -2.445 0.650  C28  2FF 28 
2FF O61  O61  O 0 1 N N N 34.478 113.177 95.986  -0.444 4.298  -0.303 O61  2FF 29 
2FF C30  C30  C 0 1 N N N 27.608 116.154 98.263  -6.375 -1.750 -2.308 C30  2FF 30 
2FF N64  N64  N 0 1 N N N 27.689 115.147 99.316  -5.673 -2.637 -3.246 N64  2FF 31 
2FF H1   H1   H 0 1 N N N 29.896 115.148 97.049  -4.433 0.014  -1.655 H1   2FF 32 
2FF H4   H4   H 0 1 N N N 25.710 114.180 94.391  -5.345 -3.180 1.982  H4   2FF 33 
2FF H5   H5   H 0 1 N N N 25.576 115.452 96.545  -6.605 -3.318 -0.120 H5   2FF 34 
2FF H81  H81  H 0 1 N N N 29.669 111.694 93.566  -3.468 0.781  2.844  H81  2FF 35 
2FF H82  H82  H 0 1 N N N 30.085 112.996 92.427  -1.805 0.121  2.706  H82  2FF 36 
2FF H101 H101 H 0 0 N N N 31.261 115.432 94.835  -1.257 -1.054 0.410  H101 2FF 37 
2FF H102 H102 H 0 0 N N N 30.479 115.277 93.216  -1.552 0.117  -0.898 H102 2FF 38 
2FF H111 H111 H 0 0 N N N 32.181 113.771 92.428  -0.287 0.690  1.822  H111 2FF 39 
2FF H112 H112 H 0 0 N N N 33.050 115.131 93.277  0.523  0.733  0.235  H112 2FF 40 
2FF H131 H131 H 0 0 N N N 32.089 111.443 94.079  -2.154 2.645  2.185  H131 2FF 41 
2FF H132 H132 H 0 0 N N N 32.977 111.696 95.617  -2.352 3.741  0.794  H132 2FF 42 
2FF H141 H141 H 0 0 N N N 31.335 113.343 96.365  -3.292 1.937  -0.559 H141 2FF 43 
2FF H142 H142 H 0 0 N N N 30.458 111.846 95.830  -4.184 2.008  0.980  H142 2FF 44 
2FF H19  H19  H 0 1 N N N 36.611 117.327 92.924  4.287  3.114  -1.784 H19  2FF 45 
2FF H20  H20  H 0 1 N N N 35.035 115.177 92.400  2.009  4.517  -1.601 H20  2FF 46 
2FF H24  H24  H 0 1 N N N 38.556 117.732 99.189  7.437  -0.315 -1.254 H24  2FF 47 
2FF H25  H25  H 0 1 N N N 39.731 119.231 100.803 9.082  -2.119 -0.967 H25  2FF 48 
2FF H26  H26  H 0 1 N N N 40.295 121.566 100.138 8.505  -4.122 0.339  H26  2FF 49 
2FF H27  H27  H 0 1 N N N 39.662 122.429 97.890  6.282  -4.333 1.370  H27  2FF 50 
2FF H28  H28  H 0 1 N N N 38.479 120.936 96.277  4.622  -2.538 1.107  H28  2FF 51 
2FF H301 H301 H 0 0 N N N 28.421 116.888 98.367  -7.369 -2.149 -2.105 H301 2FF 52 
2FF H302 H302 H 0 0 N N N 26.661 116.712 98.317  -6.465 -0.756 -2.746 H302 2FF 53 
2FF H641 H641 H 0 0 N N N 27.708 114.235 98.905  -5.520 -3.547 -2.837 H641 2FF 54 
2FF H642 H642 H 0 0 N N N 28.523 115.289 99.849  -6.176 -2.712 -4.117 H642 2FF 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 
2FF O13 C8   SING Y N 1  
2FF O13 C3   SING N N 2  
2FF C20 C19  SING Y N 3  
2FF C20 C32  DOUB Y N 4  
2FF C8  C7   SING Y N 5  
2FF C11 C10  SING Y N 6  
2FF C11 N22  SING N N 7  
2FF C19 C18  DOUB Y N 8  
2FF C10 C7   SING N N 9  
2FF N22 C13  SING N N 10 
2FF N22 C15  SING N N 11 
2FF C7  C2   SING N N 12 
2FF C7  C14  SING N N 13 
2FF C3  C4   DOUB N N 14 
2FF C3  C2   SING N N 15 
2FF C32 C15  SING N N 16 
2FF C32 O35  SING N N 17 
2FF C13 C14  SING N N 18 
2FF C15 O61  DOUB N N 19 
2FF C4  C5   SING N N 20 
2FF C18 O35  SING N N 21 
2FF C18 C21  SING N N 22 
2FF C2  C1   DOUB N N 23 
2FF C21 C22  TRIP N N 24 
2FF C5  C6   DOUB N N 25 
2FF C1  C6   SING N N 26 
2FF C22 C46  SING N N 27 
2FF C6  C30  SING N N 28 
2FF C28 C46  DOUB N N 29 
2FF C28 C27  SING N N 30 
2FF C46 C24  SING N N 31 
2FF C27 C26  DOUB N N 32 
2FF C30 N64  SING N N 33 
2FF C24 C25  DOUB Y N 34 
2FF C26 C25  SING Y N 35 
2FF C1  H1   SING N N 36 
2FF C4  H4   SING Y N 37 
2FF C5  H5   SING N N 38 
2FF C8  H81  SING Y N 39 
2FF C8  H82  SING Y N 40 
2FF C10 H101 SING N N 41 
2FF C10 H102 SING N N 42 
2FF C11 H111 SING N N 43 
2FF C11 H112 SING Y N 44 
2FF C13 H131 SING Y N 45 
2FF C13 H132 SING N N 46 
2FF C14 H141 SING N N 47 
2FF C14 H142 SING Y N 48 
2FF C19 H19  SING N N 49 
2FF C20 H20  SING Y N 50 
2FF C24 H24  SING N N 51 
2FF C25 H25  SING Y N 52 
2FF C26 H26  SING Y N 53 
2FF C27 H27  SING N N 54 
2FF C28 H28  SING N N 55 
2FF C30 H301 SING N N 56 
2FF C30 H302 SING N N 57 
2FF N64 H641 SING N N 58 
2FF N64 H642 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 
2FF SMILES           ACDLabs              10.04 O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)c5oc(C#Cc4ccccc4)cc5                                                                                                   
2FF InChI            InChI                1.02b InChI=1/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2 
2FF InChIKey         InChI                1.02b YKTUSHSSKIWDRY-UHFFFAOYAP                                                                                                                               
2FF SMILES_CANONICAL CACTVS               3.341 NCc1ccc2OCC3(CCN(CC3)C(=O)c4oc(cc4)C#Cc5ccccc5)c2c1                                                                                                     
2FF SMILES           CACTVS               3.341 NCc1ccc2OCC3(CCN(CC3)C(=O)c4oc(cc4)C#Cc5ccccc5)c2c1                                                                                                     
2FF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C#Cc2ccc(o2)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN                                                                                                   
2FF SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C#Cc2ccc(o2)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN                                                                                                   
# 
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 
2FF "SYSTEMATIC NAME" ACDLabs              10.04 "1-(1'-{[5-(phenylethynyl)furan-2-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine"       
2FF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone" 
# 
