data_BT2
# 
_chem_comp.id                                    BT2 
_chem_comp.name                                  "3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H38 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-11 
_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                        526.732 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BT2 
_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        1D3Q 
_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 
BT2 C1   C1   C 0 1 Y N N -24.423 -31.407 24.221 -6.620 -0.236 2.363  C1   BT2 1  
BT2 C2   C2   C 0 1 Y N N -24.665 -32.417 23.081 -6.277 -0.925 1.216  C2   BT2 2  
BT2 C3   C3   C 0 1 Y N N -23.679 -32.608 21.990 -5.107 -0.611 0.558  C3   BT2 3  
BT2 C4   C4   C 0 1 Y N N -22.419 -31.841 21.937 -4.234 0.398  1.023  C4   BT2 4  
BT2 C5   C5   C 0 1 Y N N -22.177 -30.835 22.960 -4.625 1.084  2.198  C5   BT2 5  
BT2 C6   C6   C 0 1 Y N N -23.153 -30.566 24.133 -5.782 0.763  2.837  C6   BT2 6  
BT2 S1   S1   S 0 1 Y N N -23.647 -33.800 20.824 -4.307 -1.223 -0.901 S1   BT2 7  
BT2 C8   C8   C 0 1 Y N N -22.088 -33.452 20.154 -2.870 -0.169 -0.893 C8   BT2 8  
BT2 C9   C9   C 0 1 Y N N -21.532 -32.350 20.890 -3.050 0.600  0.206  C9   BT2 9  
BT2 C7   C7   C 0 1 N N N -20.033 -31.889 20.721 -2.033 1.648  0.580  C7   BT2 10 
BT2 C10  C10  C 0 1 Y N N -21.426 -34.130 18.955 -1.749 -0.141 -1.857 C10  BT2 11 
BT2 C12  C12  C 0 1 Y N N -20.673 -33.405 17.861 -1.093 -1.324 -2.202 C12  BT2 12 
BT2 C14  C14  C 0 1 Y N N -19.873 -34.118 16.758 -0.049 -1.294 -3.101 C14  BT2 13 
BT2 C16  C16  C 0 1 Y N N -19.862 -35.642 16.760 0.350  -0.089 -3.663 C16  BT2 14 
BT2 C18  C18  C 0 1 Y N N -20.600 -36.364 17.907 -0.299 1.089  -3.323 C18  BT2 15 
BT2 C20  C20  C 0 1 Y N N -21.385 -35.592 18.953 -1.348 1.067  -2.429 C20  BT2 16 
BT2 O2   O2   O 0 1 N N N -19.278 -36.329 15.679 1.380  -0.063 -4.549 O2   BT2 17 
BT2 C24  C24  C 0 1 N N N -19.740 -37.738 15.447 1.551  1.299  -4.944 C24  BT2 18 
BT2 C11  C11  C 0 1 Y N N -19.082 -34.127 22.000 -1.147 0.898  2.798  C11  BT2 19 
BT2 C13  C13  C 0 1 Y N N -18.890 -32.784 21.336 -0.959 1.023  1.434  C13  BT2 20 
BT2 C15  C15  C 0 1 Y N N -17.442 -32.293 21.236 0.211  0.576  0.851  C15  BT2 21 
BT2 C32  C32  C 0 1 Y N N -16.242 -33.129 21.723 1.197  0.003  1.631  C32  BT2 22 
BT2 C19  C19  C 0 1 Y N N -16.477 -34.532 22.293 1.011  -0.122 3.000  C19  BT2 23 
BT2 C21  C21  C 0 1 Y N N -17.920 -34.949 22.497 -0.167 0.321  3.581  C21  BT2 24 
BT2 O3   O3   O 0 1 N N N -15.451 -35.462 22.497 1.979  -0.686 3.769  O3   BT2 25 
BT2 C25  C25  C 0 1 N N N -15.498 -36.317 23.687 1.498  -0.673 5.115  C25  BT2 26 
BT2 C17  C17  C 0 1 N N N -13.688 -34.042 27.453 4.892  1.253  7.131  C17  BT2 27 
BT2 C23  C23  C 0 1 N N N -13.374 -33.164 26.240 5.709  -0.042 7.314  C23  BT2 28 
BT2 C26  C26  C 0 1 N N N -13.544 -33.974 24.971 4.762  -1.178 6.872  C26  BT2 29 
BT2 N2   N2   N 0 1 N N N -14.091 -35.305 25.495 3.792  -0.523 5.957  N2   BT2 30 
BT2 C27  C27  C 0 1 N N N -14.085 -35.463 26.990 3.521  0.791  6.593  C27  BT2 31 
BT2 C22  C22  C 0 1 N N N -16.582 -39.715 14.110 3.537  0.720  -8.050 C22  BT2 32 
BT2 N3   N3   N 0 1 N N N -17.519 -39.081 15.153 2.395  0.581  -7.129 N3   BT2 33 
BT2 C28  C28  C 0 1 N N N -17.798 -39.978 16.355 2.329  -0.822 -6.669 C28  BT2 34 
BT2 C29  C29  C 0 1 N N N -17.329 -41.350 15.845 3.045  -1.635 -7.776 C29  BT2 35 
BT2 C30  C30  C 0 1 N N N -16.740 -41.204 14.432 4.191  -0.670 -8.181 C30  BT2 36 
BT2 C33  C33  C 0 1 N N N -14.186 -36.401 24.491 2.546  -1.297 6.038  C33  BT2 37 
BT2 C34  C34  C 0 1 N N N -18.837 -38.619 14.571 2.702  1.398  -5.947 C34  BT2 38 
BT2 H1   H1   H 0 1 N N N -25.127 -31.291 25.062 -7.535 -0.473 2.886  H1   BT2 39 
BT2 H2   H2   H 0 1 N N N -25.582 -33.028 23.044 -6.921 -1.705 0.837  H2   BT2 40 
BT2 H5   H5   H 0 1 N N N -21.238 -30.267 22.844 -3.996 1.868  2.593  H5   BT2 41 
BT2 H6   H6   H 0 1 N N N -22.947 -29.791 24.890 -6.055 1.299  3.734  H6   BT2 42 
BT2 H71  H71  H 0 1 N N N -19.824 -31.732 19.637 -2.522 2.446  1.139  H71  BT2 43 
BT2 H72  H72  H 0 1 N N N -19.928 -30.850 21.113 -1.585 2.059  -0.323 H72  BT2 44 
BT2 H12  H12  H 0 1 N N N -20.709 -32.302 17.867 -1.404 -2.261 -1.765 H12  BT2 45 
BT2 H14  H14  H 0 1 N N N -19.322 -33.552 15.987 0.458  -2.209 -3.369 H14  BT2 46 
BT2 H18  H18  H 0 1 N N N -20.565 -37.463 17.981 0.015  2.025  -3.762 H18  BT2 47 
BT2 H20  H20  H 0 1 N N N -21.948 -36.114 19.744 -1.853 1.984  -2.165 H20  BT2 48 
BT2 H241 1H24 H 0 0 N N N -19.918 -38.240 16.426 0.634  1.661  -5.407 H241 BT2 49 
BT2 H242 2H24 H 0 0 N N N -20.774 -37.730 15.030 1.780  1.905  -4.068 H242 BT2 50 
BT2 H11  H11  H 0 1 N N N -20.104 -34.520 22.126 -2.063 1.248  3.250  H11  BT2 51 
BT2 H15  H15  H 0 1 N N N -17.256 -31.298 20.796 0.356  0.675  -0.214 H15  BT2 52 
BT2 H32  H32  H 0 1 N N N -15.217 -32.724 21.663 2.112  -0.345 1.175  H32  BT2 53 
BT2 H21  H21  H 0 1 N N N -18.133 -35.890 23.029 -0.314 0.223  4.647  H21  BT2 54 
BT2 H251 1H25 H 0 0 N N N -16.335 -36.001 24.352 0.573  -1.247 5.175  H251 BT2 55 
BT2 H252 2H25 H 0 0 N N N -15.843 -37.340 23.409 1.308  0.354  5.423  H252 BT2 56 
BT2 H171 1H17 H 0 0 N N N -12.846 -34.060 28.184 4.772  1.763  8.087  H171 BT2 57 
BT2 H172 2H17 H 0 0 N N N -14.464 -33.584 28.109 5.380  1.909  6.410  H172 BT2 58 
BT2 H231 1H23 H 0 0 N N N -13.982 -32.229 26.227 6.597  -0.022 6.683  H231 BT2 59 
BT2 H232 2H23 H 0 0 N N N -12.364 -32.696 26.308 5.989  -0.168 8.360  H232 BT2 60 
BT2 H261 1H26 H 0 0 N N N -14.168 -33.487 24.185 5.318  -1.953 6.344  H261 BT2 61 
BT2 H262 2H26 H 0 0 N N N -12.626 -34.059 24.343 4.246  -1.600 7.734  H262 BT2 62 
BT2 H271 1H27 H 0 0 N N N -13.440 -36.285 27.377 2.810  0.677  7.412  H271 BT2 63 
BT2 H272 2H27 H 0 0 N N N -15.030 -35.858 27.429 3.143  1.499  5.856  H272 BT2 64 
BT2 H221 1H22 H 0 0 N N N -16.785 -39.431 13.050 3.188  1.059  -9.025 H221 BT2 65 
BT2 H222 2H22 H 0 0 N N N -15.534 -39.334 14.115 4.257  1.431  -7.644 H222 BT2 66 
BT2 H281 1H28 H 0 0 N N N -17.331 -39.644 17.311 2.850  -0.935 -5.718 H281 BT2 67 
BT2 H282 2H28 H 0 0 N N N -18.846 -39.947 16.733 1.291  -1.142 -6.574 H282 BT2 68 
BT2 H291 1H29 H 0 0 N N N -16.615 -41.838 16.549 2.377  -1.822 -8.617 H291 BT2 69 
BT2 H292 2H29 H 0 0 N N N -18.141 -42.112 15.884 3.443  -2.569 -7.380 H292 BT2 70 
BT2 H301 1H30 H 0 0 N N N -17.341 -41.743 13.663 4.504  -0.854 -9.209 H301 BT2 71 
BT2 H302 2H30 H 0 0 N N N -15.786 -41.768 14.308 5.035  -0.766 -7.498 H302 BT2 72 
BT2 H331 1H33 H 0 0 N N N -14.062 -37.401 24.966 2.736  -2.325 5.730  H331 BT2 73 
BT2 H332 2H33 H 0 0 N N N -13.296 -36.417 23.819 2.179  -1.287 7.064  H332 BT2 74 
BT2 H341 1H34 H 0 0 N N N -19.416 -39.507 14.225 2.833  2.437  -6.249 H341 BT2 75 
BT2 H342 2H34 H 0 0 N N N -18.647 -38.100 13.602 3.620  1.036  -5.484 H342 BT2 76 
# 
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 
BT2 C1  C2   DOUB Y N 1  
BT2 C1  C6   SING Y N 2  
BT2 C1  H1   SING N N 3  
BT2 C2  C3   SING Y N 4  
BT2 C2  H2   SING N N 5  
BT2 C3  C4   DOUB Y N 6  
BT2 C3  S1   SING Y N 7  
BT2 C4  C5   SING Y N 8  
BT2 C4  C9   SING Y N 9  
BT2 C5  C6   DOUB Y N 10 
BT2 C5  H5   SING N N 11 
BT2 C6  H6   SING N N 12 
BT2 S1  C8   SING Y N 13 
BT2 C8  C9   DOUB Y N 14 
BT2 C8  C10  SING N N 15 
BT2 C9  C7   SING N N 16 
BT2 C7  C13  SING N N 17 
BT2 C7  H71  SING N N 18 
BT2 C7  H72  SING N N 19 
BT2 C10 C12  DOUB Y N 20 
BT2 C10 C20  SING Y N 21 
BT2 C12 C14  SING Y N 22 
BT2 C12 H12  SING N N 23 
BT2 C14 C16  DOUB Y N 24 
BT2 C14 H14  SING N N 25 
BT2 C16 C18  SING Y N 26 
BT2 C16 O2   SING N N 27 
BT2 C18 C20  DOUB Y N 28 
BT2 C18 H18  SING N N 29 
BT2 C20 H20  SING N N 30 
BT2 O2  C24  SING N N 31 
BT2 C24 C34  SING N N 32 
BT2 C24 H241 SING N N 33 
BT2 C24 H242 SING N N 34 
BT2 C11 C13  DOUB Y N 35 
BT2 C11 C21  SING Y N 36 
BT2 C11 H11  SING N N 37 
BT2 C13 C15  SING Y N 38 
BT2 C15 C32  DOUB Y N 39 
BT2 C15 H15  SING N N 40 
BT2 C32 C19  SING Y N 41 
BT2 C32 H32  SING N N 42 
BT2 C19 C21  DOUB Y N 43 
BT2 C19 O3   SING N N 44 
BT2 C21 H21  SING N N 45 
BT2 O3  C25  SING N N 46 
BT2 C25 C33  SING N N 47 
BT2 C25 H251 SING N N 48 
BT2 C25 H252 SING N N 49 
BT2 C17 C23  SING N N 50 
BT2 C17 C27  SING N N 51 
BT2 C17 H171 SING N N 52 
BT2 C17 H172 SING N N 53 
BT2 C23 C26  SING N N 54 
BT2 C23 H231 SING N N 55 
BT2 C23 H232 SING N N 56 
BT2 C26 N2   SING N N 57 
BT2 C26 H261 SING N N 58 
BT2 C26 H262 SING N N 59 
BT2 N2  C27  SING N N 60 
BT2 N2  C33  SING N N 61 
BT2 C27 H271 SING N N 62 
BT2 C27 H272 SING N N 63 
BT2 C22 N3   SING N N 64 
BT2 C22 C30  SING N N 65 
BT2 C22 H221 SING N N 66 
BT2 C22 H222 SING N N 67 
BT2 N3  C28  SING N N 68 
BT2 N3  C34  SING N N 69 
BT2 C28 C29  SING N N 70 
BT2 C28 H281 SING N N 71 
BT2 C28 H282 SING N N 72 
BT2 C29 C30  SING N N 73 
BT2 C29 H291 SING N N 74 
BT2 C29 H292 SING N N 75 
BT2 C30 H301 SING N N 76 
BT2 C30 H302 SING N N 77 
BT2 C33 H331 SING N N 78 
BT2 C33 H332 SING N N 79 
BT2 C34 H341 SING N N 80 
BT2 C34 H342 SING N N 81 
# 
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 
BT2 SMILES           ACDLabs              10.04 O(c1ccc(cc1)Cc2c5ccccc5sc2c4ccc(OCCN3CCCC3)cc4)CCN6CCCC6                                                                                                              
BT2 InChI            InChI                1.02b InChI=1/C33H38N2O2S/c1-2-8-32-30(7-1)31(25-26-9-13-28(14-10-26)36-23-21-34-17-3-4-18-34)33(38-32)27-11-15-29(16-12-27)37-24-22-35-19-5-6-20-35/h1-2,7-16H,3-6,17-25H2 
BT2 InChIKey         InChI                1.02b MBVYSLWWSSHIRS-UHFFFAOYAY                                                                                                                                             
BT2 SMILES_CANONICAL CACTVS               3.341 C1CCN(C1)CCOc2ccc(Cc3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5)cc2                                                                                                            
BT2 SMILES           CACTVS               3.341 C1CCN(C1)CCOc2ccc(Cc3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5)cc2                                                                                                            
BT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)Cc5ccc(cc5)OCCN6CCCC6                                                                                                          
BT2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)Cc5ccc(cc5)OCCN6CCCC6                                                                                                          
# 
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 
BT2 "SYSTEMATIC NAME" ACDLabs              10.04 1-[2-(4-{3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-benzothiophen-2-yl}phenoxy)ethyl]pyrrolidine         
BT2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine 
# 
