data_1FA
# 
_chem_comp.id                                    1FA 
_chem_comp.name                                  "[(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUOROMETHYL)PHENYL]ETHYNYL}PYRIDIN-4-YL]THIO}-2,3-DIHYDRO-1H-INDEN-4-YL)OXY]ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H27 F3 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "{7-[2-(3-MORPHOLIN-4-YL-PROP-1-YNYL)-6-(4-TRIFLUOROMETHYL-PHENYLETHYNYL) -PYRIDIN-4-YLSULFANYL]-INDAN-4-YLOXY}-ACETIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-06 
_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                        592.628 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1FA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
1FA F25  F25  F 0 1 N N N -37.909 9.240  24.249 -9.612  -1.163 1.633  F25  1FA 1  
1FA C24  C24  C 0 1 N N N -37.096 10.206 23.847 -9.441  -0.353 0.505  C24  1FA 2  
1FA F27  F27  F 0 1 N N N -35.973 10.276 24.576 -9.990  -0.991 -0.613 F27  1FA 3  
1FA F26  F26  F 0 1 N N N -37.754 11.326 24.037 -10.087 0.871  0.707  F26  1FA 4  
1FA C21  C21  C 0 1 Y N N -36.811 10.011 22.378 -7.971  -0.114 0.275  C21  1FA 5  
1FA C22  C22  C 0 1 Y N N -36.946 11.071 21.481 -7.248  -0.983 -0.523 C22  1FA 6  
1FA C23  C23  C 0 1 Y N N -36.680 10.874 20.122 -5.903  -0.771 -0.738 C23  1FA 7  
1FA C20  C20  C 0 1 Y N N -36.419 8.756  21.902 -7.352  0.976  0.860  C20  1FA 8  
1FA C19  C19  C 0 1 Y N N -36.148 8.557  20.541 -6.007  1.202  0.654  C19  1FA 9  
1FA C18  C18  C 0 1 Y N N -36.281 9.619  19.640 -5.269  0.326  -0.147 C18  1FA 10 
1FA C17  C17  C 0 1 N N N -36.050 9.468  18.371 -3.872  0.553  -0.364 C17  1FA 11 
1FA C16  C16  C 0 1 N N N -35.727 9.448  17.217 -2.727  0.739  -0.543 C16  1FA 12 
1FA C3   C3   C 0 1 Y N N -35.560 9.419  15.943 -1.330  0.966  -0.760 C3   1FA 13 
1FA C4   C4   C 0 1 Y N N -35.064 10.537 15.274 -0.607  0.090  -1.570 C4   1FA 14 
1FA N2   N2   N 0 1 Y N N -35.894 8.308  15.244 -0.737  2.012  -0.193 N2   1FA 15 
1FA C1   C1   C 0 1 Y N N -35.730 8.266  13.889 0.555   2.260  -0.368 C1   1FA 16 
1FA C7   C7   C 0 1 N N N -36.024 7.217  13.207 1.150   3.399  0.264  C7   1FA 17 
1FA C8   C8   C 0 1 N N N -36.283 6.273  12.549 1.637   4.333  0.783  C8   1FA 18 
1FA C9   C9   C 0 1 N N N -36.571 5.227  11.847 2.247   5.504  1.433  C9   1FA 19 
1FA N10  N10  N 0 1 N N N -36.448 5.450  10.408 3.675   5.565  1.091  N10  1FA 20 
1FA C11  C11  C 0 1 N N N -35.134 5.306  9.764  3.862   5.832  -0.342 C11  1FA 21 
1FA C12  C12  C 0 1 N N N -34.941 6.560  8.912  5.359   5.827  -0.665 C12  1FA 22 
1FA O13  O13  O 0 1 N N N -36.090 6.715  8.079  6.022   6.793  0.156  O13  1FA 23 
1FA C14  C14  C 0 1 N N N -37.274 7.013  8.833  5.860   6.563  1.559  C14  1FA 24 
1FA C15  C15  C 0 1 N N N -37.654 5.783  9.644  4.369   6.575  1.904  C15  1FA 25 
1FA C6   C6   C 0 1 Y N N -35.229 9.365  13.187 1.340   1.425  -1.159 C6   1FA 26 
1FA C5   C5   C 0 1 Y N N -34.895 10.511 13.877 0.752   0.321  -1.775 C5   1FA 27 
1FA S28  S28  S 0 1 N N N -34.291 11.829 12.992 1.706   -0.759 -2.790 S28  1FA 28 
1FA C29  C29  C 0 1 Y N N -34.046 13.095 14.097 2.408   -1.880 -1.625 C29  1FA 29 
1FA C30  C30  C 0 1 Y N N -32.777 13.491 14.474 2.039   -1.811 -0.289 C30  1FA 30 
1FA C31  C31  C 0 1 Y N N -32.551 14.519 15.402 2.589   -2.690 0.623  C31  1FA 31 
1FA C34  C34  C 0 1 Y N N -35.189 13.784 14.723 3.328   -2.835 -2.049 C34  1FA 32 
1FA C35  C35  C 0 1 N N N -36.668 13.567 14.520 3.884   -3.117 -3.428 C35  1FA 33 
1FA C36  C36  C 0 1 N N N -37.247 14.897 15.097 4.494   -4.532 -3.336 C36  1FA 34 
1FA C37  C37  C 0 1 N N N -36.248 15.406 16.179 4.841   -4.645 -1.836 C37  1FA 35 
1FA C33  C33  C 0 1 Y N N -34.962 14.830 15.680 3.877   -3.712 -1.135 C33  1FA 36 
1FA C32  C32  C 0 1 Y N N -33.590 15.216 16.029 3.509   -3.637 0.204  C32  1FA 37 
1FA O38  O38  O 0 1 N N N -33.407 16.226 16.947 4.050   -4.501 1.104  O38  1FA 38 
1FA C39  C39  C 0 1 N N N -32.132 16.540 17.538 3.624   -4.374 2.462  C39  1FA 39 
1FA C40  C40  C 0 1 N N N -31.269 17.269 16.536 4.325   -5.406 3.307  C40  1FA 40 
1FA O42  O42  O 0 1 N N N -31.881 17.975 15.689 5.108   -6.173 2.799  O42  1FA 41 
1FA O41  O41  O 0 1 N N N -30.018 17.127 16.586 4.078   -5.474 4.625  O41  1FA 42 
1FA H22  H22  H 0 1 N N N -37.256 12.043 21.836 -7.740  -1.830 -0.979 H22  1FA 43 
1FA H23  H23  H 0 1 N N N -36.783 11.700 19.434 -5.340  -1.450 -1.361 H23  1FA 44 
1FA H20  H20  H 0 1 N N N -36.324 7.930  22.591 -7.923  1.653  1.479  H20  1FA 45 
1FA H19  H19  H 0 1 N N N -35.837 7.585  20.188 -5.524  2.054  1.111  H19  1FA 46 
1FA H4   H4   H 0 1 N N N -34.808 11.427 15.830 -1.094  -0.756 -2.032 H4   1FA 47 
1FA H91  1H9  H 0 1 N N N -35.880 4.420  12.131 1.752   6.412  1.087  H91  1FA 48 
1FA H92  2H9  H 0 1 N N N -37.621 4.971  12.052 2.136   5.419  2.514  H92  1FA 49 
1FA H111 1H11 H 0 0 N N N -34.339 5.225  10.520 3.362   5.058  -0.925 H111 1FA 50 
1FA H112 2H11 H 0 0 N N N -35.086 4.394  9.151  3.440   6.805  -0.590 H112 1FA 51 
1FA H121 1H12 H 0 0 N N N -34.828 7.440  9.562  5.771   4.838  -0.468 H121 1FA 52 
1FA H122 2H12 H 0 0 N N N -34.036 6.463  8.295  5.506   6.081  -1.715 H122 1FA 53 
1FA H141 1H14 H 0 0 N N N -37.082 7.860  9.509  6.286   5.595  1.821  H141 1FA 54 
1FA H142 2H14 H 0 0 N N N -38.095 7.283  8.152  6.369   7.349  2.117  H142 1FA 55 
1FA H151 1H15 H 0 0 N N N -37.947 4.951  8.986  3.954   7.560  1.692  H151 1FA 56 
1FA H152 2H15 H 0 0 N N N -38.518 5.971  10.298 4.238   6.344  2.961  H152 1FA 57 
1FA H6   H6   H 0 1 N N N -35.105 9.317  12.115 2.391   1.632  -1.298 H6   1FA 58 
1FA H30  H30  H 0 1 N N N -31.926 12.990 14.037 1.322   -1.072 0.036  H30  1FA 59 
1FA H31  H31  H 0 1 N N N -31.532 14.784 15.643 2.303   -2.638 1.663  H31  1FA 60 
1FA H351 1H35 H 0 0 N N N -36.929 13.421 13.461 3.086   -3.096 -4.169 H351 1FA 61 
1FA H352 2H35 H 0 0 N N N -37.060 12.659 15.002 4.655   -2.388 -3.681 H352 1FA 62 
1FA H361 1H36 H 0 0 N N N -37.353 15.644 14.297 3.763   -5.288 -3.623 H361 1FA 63 
1FA H362 2H36 H 0 0 N N N -38.242 14.730 15.535 5.392   -4.607 -3.948 H362 1FA 64 
1FA H371 1H37 H 0 0 N N N -36.219 16.504 16.238 4.695   -5.668 -1.490 H371 1FA 65 
1FA H372 2H37 H 0 0 N N N -36.506 15.105 17.205 5.869   -4.328 -1.661 H372 1FA 66 
1FA H391 1H39 H 0 0 N N N -32.286 17.179 18.420 3.871   -3.377 2.828  H391 1FA 67 
1FA H392 2H39 H 0 0 N N N -31.631 15.608 17.838 2.547   -4.526 2.521  H392 1FA 68 
1FA HO41 HO41 H 0 0 N N N -29.613 17.632 15.890 4.552   -6.153 5.125  HO41 1FA 69 
# 
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 
1FA F25 C24  SING N N 1  
1FA C24 C21  SING N N 2  
1FA C24 F26  SING N N 3  
1FA C24 F27  SING N N 4  
1FA C21 C22  DOUB Y N 5  
1FA C21 C20  SING Y N 6  
1FA C22 C23  SING Y N 7  
1FA C22 H22  SING N N 8  
1FA C23 C18  DOUB Y N 9  
1FA C23 H23  SING N N 10 
1FA C20 C19  DOUB Y N 11 
1FA C20 H20  SING N N 12 
1FA C19 C18  SING Y N 13 
1FA C19 H19  SING N N 14 
1FA C18 C17  SING N N 15 
1FA C17 C16  TRIP N N 16 
1FA C16 C3   SING N N 17 
1FA C3  N2   SING Y N 18 
1FA C3  C4   DOUB Y N 19 
1FA C4  C5   SING Y N 20 
1FA C4  H4   SING N N 21 
1FA N2  C1   DOUB Y N 22 
1FA C1  C6   SING Y N 23 
1FA C1  C7   SING N N 24 
1FA C7  C8   TRIP N N 25 
1FA C8  C9   SING N N 26 
1FA C9  N10  SING N N 27 
1FA C9  H91  SING N N 28 
1FA C9  H92  SING N N 29 
1FA N10 C15  SING N N 30 
1FA N10 C11  SING N N 31 
1FA C11 C12  SING N N 32 
1FA C11 H111 SING N N 33 
1FA C11 H112 SING N N 34 
1FA C12 O13  SING N N 35 
1FA C12 H121 SING N N 36 
1FA C12 H122 SING N N 37 
1FA O13 C14  SING N N 38 
1FA C14 C15  SING N N 39 
1FA C14 H141 SING N N 40 
1FA C14 H142 SING N N 41 
1FA C15 H151 SING N N 42 
1FA C15 H152 SING N N 43 
1FA C6  C5   DOUB Y N 44 
1FA C6  H6   SING N N 45 
1FA C5  S28  SING N N 46 
1FA S28 C29  SING N N 47 
1FA C29 C30  DOUB Y N 48 
1FA C29 C34  SING Y N 49 
1FA C30 C31  SING Y N 50 
1FA C30 H30  SING N N 51 
1FA C31 C32  DOUB Y N 52 
1FA C31 H31  SING N N 53 
1FA C34 C35  SING N N 54 
1FA C34 C33  DOUB Y N 55 
1FA C35 C36  SING N N 56 
1FA C35 H351 SING N N 57 
1FA C35 H352 SING N N 58 
1FA C36 C37  SING N N 59 
1FA C36 H361 SING N N 60 
1FA C36 H362 SING N N 61 
1FA C37 C33  SING N N 62 
1FA C37 H371 SING N N 63 
1FA C37 H372 SING N N 64 
1FA C33 C32  SING Y N 65 
1FA C32 O38  SING N N 66 
1FA O38 C39  SING N N 67 
1FA C39 C40  SING N N 68 
1FA C39 H391 SING N N 69 
1FA C39 H392 SING N N 70 
1FA C40 O42  DOUB N N 71 
1FA C40 O41  SING N N 72 
1FA O41 HO41 SING N N 73 
# 
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 
1FA SMILES           ACDLabs              10.04 FC(F)(F)c5ccc(C#Cc4nc(C#CCN1CCOCC1)cc(Sc2ccc(OCC(=O)O)c3c2CCC3)c4)cc5 
1FA InChI            InChI                1.02b 
InChI=1/C32H27F3N2O4S/c33-32(34,35)23-9-6-22(7-10-23)8-11-25-20-26(19-24(36-25)3-2-14-37-15-17-40-18-16-37)42-30-13-12-29(41-21-31(38)39)27-4-1-5-28(27)30/h6-7,9-10,12-13,19-20H,1,4-5,14-18,21H2,(H,38,39)/f/h38H 
1FA InChIKey         InChI                1.02b AKQAEZPFLKFQCZ-GLAYEKRECB 
1FA SMILES_CANONICAL CACTVS               3.341 OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15 
1FA SMILES           CACTVS               3.341 OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15 
1FA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4ccc(c5c4CCC5)OCC(=O)O)C(F)(F)F 
1FA SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4ccc(c5c4CCC5)OCC(=O)O)C(F)(F)F 
# 
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 
1FA "SYSTEMATIC NAME" ACDLabs              10.04 "[(7-{[2-(3-morpholin-4-ylprop-1-yn-1-yl)-6-{[4-(trifluoromethyl)phenyl]ethynyl}pyridin-4-yl]sulfanyl}-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid"  
1FA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[7-[2-(3-morpholin-4-ylprop-1-ynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-4-yl]sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]ethanoic acid" 
# 
