data_BT1
# 
_chem_comp.id                                    BT1 
_chem_comp.name                                  {2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-METHANONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H35 N3 O3 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                        541.704 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BT1 
_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        1D3T 
_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 
BT1 C1   C1   C 0 1 Y N N -24.723 -31.453 23.990 -6.583 0.520  -2.622 C1   BT1 1  
BT1 C2   C2   C 0 1 Y N N -24.835 -32.738 23.117 -6.213 1.218  -1.488 C2   BT1 2  
BT1 C3   C3   C 0 1 Y N N -23.762 -33.113 22.174 -5.064 0.864  -0.812 C3   BT1 3  
BT1 C4   C4   C 0 1 Y N N -22.548 -32.282 21.975 -4.239 -0.191 -1.241 C4   BT1 4  
BT1 C5   C5   C 0 1 Y N N -22.415 -31.050 22.721 -4.649 -0.889 -2.399 C5   BT1 5  
BT1 C6   C6   C 0 1 Y N N -23.490 -30.578 23.783 -5.792 -0.529 -3.065 C6   BT1 6  
BT1 S1   S1   S 0 1 Y N N -23.637 -34.522 21.286 -4.262 1.489  0.641  S1   BT1 7  
BT1 C8   C8   C 0 1 Y N N -22.146 -34.180 20.516 -2.867 0.383  0.699  C8   BT1 8  
BT1 C9   C9   C 0 1 Y N N -21.641 -32.946 21.069 -3.061 -0.436 -0.405 C9   BT1 9  
BT1 C7   C7   C 0 1 N N N -20.284 -32.542 20.947 -2.117 -1.506 -0.727 C7   BT1 10 
BT1 C10  C10  C 0 1 Y N N -21.568 -34.966 19.350 -1.770 0.345  1.684  C10  BT1 11 
BT1 C12  C12  C 0 1 Y N N -21.662 -36.435 19.415 -1.113 1.524  2.047  C12  BT1 12 
BT1 C14  C14  C 0 1 Y N N -20.970 -37.364 18.434 -0.089 1.484  2.968  C14  BT1 13 
BT1 C16  C16  C 0 1 Y N N -20.136 -36.775 17.296 0.290  0.274  3.535  C16  BT1 14 
BT1 C18  C18  C 0 1 Y N N -20.097 -35.244 17.160 -0.359 -0.900 3.177  C18  BT1 15 
BT1 C20  C20  C 0 1 Y N N -20.829 -34.377 18.205 -1.388 -0.869 2.261  C20  BT1 16 
BT1 O2   O2   O 0 1 N N N -19.440 -37.568 16.353 1.300  0.239  4.442  O2   BT1 17 
BT1 C24  C24  C 0 1 N N N -19.116 -38.978 16.668 1.497  -1.132 4.789  C24  BT1 18 
BT1 C11  C11  C 0 1 Y N N -17.626 -32.778 20.893 0.060  -2.200 -1.740 C11  BT1 19 
BT1 C13  C13  C 0 1 Y N N -19.018 -33.340 21.267 -0.904 -1.207 -1.515 C13  BT1 20 
BT1 C15  C15  C 0 1 Y N N -19.023 -34.699 22.002 -0.703 0.064  -2.052 C15  BT1 21 
BT1 N1   N1   N 0 1 Y N N -17.850 -35.376 22.346 0.379  0.334  -2.751 N1   BT1 22 
BT1 C19  C19  C 0 1 Y N N -16.493 -34.870 22.125 1.307  -0.581 -2.980 C19  BT1 23 
BT1 C21  C21  C 0 1 Y N N -16.364 -33.529 21.370 1.176  -1.874 -2.483 C21  BT1 24 
BT1 O3   O3   O 0 1 N N N -15.293 -35.538 22.517 2.401  -0.254 -3.711 O3   BT1 25 
BT1 C25  C25  C 0 1 N N N -15.418 -36.310 23.762 2.322  1.149  -3.967 C25  BT1 26 
BT1 C17  C17  C 0 1 N N N -14.755 -34.029 26.756 4.738  -0.918 -6.925 C17  BT1 27 
BT1 C23  C23  C 0 1 N N N -13.416 -33.689 26.146 5.752  0.254  -6.927 C23  BT1 28 
BT1 C26  C26  C 0 1 N N N -12.945 -34.862 25.288 4.857  1.488  -6.684 C26  BT1 29 
BT1 N2   N2   N 0 1 N N N -13.831 -36.018 25.715 3.620  1.010  -6.039 N2   BT1 30 
BT1 C27  C27  C 0 1 N N N -15.062 -35.486 26.439 3.722  -0.452 -5.852 C27  BT1 31 
BT1 C22  C22  C 0 1 N N N -17.218 -41.378 14.285 3.461  -0.763 7.940  C22  BT1 32 
BT1 N3   N3   N 0 1 N N N -17.670 -40.065 14.879 2.298  -0.617 7.045  N3   BT1 33 
BT1 C28  C28  C 0 1 N N N -16.878 -38.864 14.396 2.097  0.820  6.766  C28  BT1 34 
BT1 C29  C29  C 0 1 N N N -15.812 -39.470 13.485 2.749  1.551  7.965  C29  BT1 35 
BT1 C30  C30  C 0 1 N N N -16.086 -40.965 13.336 3.985  0.656  8.244  C30  BT1 36 
BT1 C33  C33  C 0 1 N N N -14.085 -36.728 24.403 3.587  1.606  -4.697 C33  BT1 37 
BT1 C34  C34  C 0 1 N N N -19.046 -39.888 15.428 2.665  -1.248 5.770  C34  BT1 38 
BT1 O1   O1   O 0 1 N N N -20.143 -31.385 20.535 -2.333 -2.643 -0.348 O1   BT1 39 
BT1 H1   H1   H 0 1 N N N -25.491 -31.172 24.730 -7.481 0.789  -3.158 H1   BT1 40 
BT1 H2   H2   H 0 1 N N N -25.708 -33.409 23.168 -6.821 2.037  -1.134 H2   BT1 41 
BT1 H5   H5   H 0 1 N N N -21.503 -30.476 22.482 -4.052 -1.711 -2.767 H5   BT1 42 
BT1 H6   H6   H 0 1 N N N -23.381 -29.651 24.371 -6.083 -1.074 -3.951 H6   BT1 43 
BT1 H12  H12  H 0 1 N N N -22.274 -36.855 20.230 -1.408 2.465  1.606  H12  BT1 44 
BT1 H14  H14  H 0 1 N N N -21.072 -38.456 18.547 0.418  2.395  3.249  H14  BT1 45 
BT1 H18  H18  H 0 1 N N N -19.551 -34.774 16.324 -0.060 -1.838 3.620  H18  BT1 46 
BT1 H20  H20  H 0 1 N N N -20.823 -33.276 18.129 -1.892 -1.782 1.984  H20  BT1 47 
BT1 H241 1H24 H 0 0 N N N -18.171 -39.042 17.257 0.592  -1.522 5.254  H241 BT1 48 
BT1 H242 2H24 H 0 0 N N N -19.832 -39.388 17.417 1.719  -1.706 3.889  H242 BT1 49 
BT1 H11  H11  H 0 1 N N N -17.534 -31.855 20.295 -0.066 -3.196 -1.342 H11  BT1 50 
BT1 H15  H15  H 0 1 N N N -19.940 -35.230 22.306 -1.439 0.837  -1.886 H15  BT1 51 
BT1 H21  H21  H 0 1 N N N -15.365 -33.105 21.170 1.939  -2.613 -2.676 H21  BT1 52 
BT1 H251 1H25 H 0 0 N N N -16.042 -35.753 24.499 1.450  1.356  -4.587 H251 BT1 53 
BT1 H252 2H25 H 0 0 N N N -16.063 -37.204 23.597 2.233  1.686  -3.023 H252 BT1 54 
BT1 H171 1H17 H 0 0 N N N -14.800 -33.806 27.847 4.258  -1.022 -7.898 H171 BT1 55 
BT1 H172 2H17 H 0 0 N N N -15.565 -33.336 26.428 5.219  -1.850 -6.628 H172 BT1 56 
BT1 H231 1H23 H 0 0 N N N -13.440 -32.730 25.576 6.255  0.327  -7.892 H231 BT1 57 
BT1 H232 2H23 H 0 0 N N N -12.662 -33.396 26.913 6.477  0.139  -6.121 H232 BT1 58 
BT1 H261 1H26 H 0 0 N N N -12.956 -34.659 24.191 4.619  1.966  -7.634 H261 BT1 59 
BT1 H262 2H26 H 0 0 N N N -11.852 -35.072 25.362 5.368  2.194  -6.029 H262 BT1 60 
BT1 H271 1H27 H 0 0 N N N -15.349 -36.087 27.333 4.093  -0.682 -4.853 H271 BT1 61 
BT1 H272 2H27 H 0 0 N N N -16.011 -35.629 25.871 2.753  -0.924 -6.016 H272 BT1 62 
BT1 H221 1H22 H 0 0 N N N -16.934 -42.152 15.035 3.158  -1.253 8.865  H221 BT1 63 
BT1 H222 2H22 H 0 0 N N N -18.029 -41.973 13.806 4.238  -1.347 7.446  H222 BT1 64 
BT1 H281 1H28 H 0 0 N N N -17.495 -38.069 13.915 2.592  1.099  5.836  H281 BT1 65 
BT1 H282 2H28 H 0 0 N N N -16.473 -38.222 15.212 1.032  1.050  6.713  H282 BT1 66 
BT1 H291 1H29 H 0 0 N N N -15.745 -38.948 12.501 2.078  1.568  8.824  H291 BT1 67 
BT1 H292 2H29 H 0 0 N N N -14.776 -39.259 13.841 3.052  2.561  7.689  H292 BT1 68 
BT1 H301 1H30 H 0 0 N N N -15.166 -41.578 13.486 4.293  0.737  9.286  H301 BT1 69 
BT1 H302 2H30 H 0 0 N N N -16.298 -41.250 12.279 4.807  0.915  7.576  H302 BT1 70 
BT1 H331 1H33 H 0 0 N N N -14.027 -37.834 24.526 3.585  2.692  -4.782 H331 BT1 71 
BT1 H332 2H33 H 0 0 N N N -13.235 -36.583 23.695 4.465  1.287  -4.136 H332 BT1 72 
BT1 H341 1H34 H 0 0 N N N -19.511 -40.878 15.643 2.896  -2.300 5.938  H341 BT1 73 
BT1 H342 2H34 H 0 0 N N N -19.739 -39.521 14.635 3.539  -0.746 5.354  H342 BT1 74 
# 
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 
BT1 C1  C2   DOUB Y N 1  
BT1 C1  C6   SING Y N 2  
BT1 C1  H1   SING N N 3  
BT1 C2  C3   SING Y N 4  
BT1 C2  H2   SING N N 5  
BT1 C3  C4   DOUB Y N 6  
BT1 C3  S1   SING Y N 7  
BT1 C4  C5   SING Y N 8  
BT1 C4  C9   SING Y N 9  
BT1 C5  C6   DOUB Y N 10 
BT1 C5  H5   SING N N 11 
BT1 C6  H6   SING N N 12 
BT1 S1  C8   SING Y N 13 
BT1 C8  C9   DOUB Y N 14 
BT1 C8  C10  SING N N 15 
BT1 C9  C7   SING N N 16 
BT1 C7  C13  SING N N 17 
BT1 C7  O1   DOUB N N 18 
BT1 C10 C12  SING Y N 19 
BT1 C10 C20  DOUB Y N 20 
BT1 C12 C14  DOUB Y N 21 
BT1 C12 H12  SING N N 22 
BT1 C14 C16  SING Y N 23 
BT1 C14 H14  SING N N 24 
BT1 C16 C18  DOUB Y N 25 
BT1 C16 O2   SING N N 26 
BT1 C18 C20  SING Y N 27 
BT1 C18 H18  SING N N 28 
BT1 C20 H20  SING N N 29 
BT1 O2  C24  SING N N 30 
BT1 C24 C34  SING N N 31 
BT1 C24 H241 SING N N 32 
BT1 C24 H242 SING N N 33 
BT1 C11 C13  SING Y N 34 
BT1 C11 C21  DOUB Y N 35 
BT1 C11 H11  SING N N 36 
BT1 C13 C15  DOUB Y N 37 
BT1 C15 N1   SING Y N 38 
BT1 C15 H15  SING N N 39 
BT1 N1  C19  DOUB Y N 40 
BT1 C19 C21  SING Y N 41 
BT1 C19 O3   SING N N 42 
BT1 C21 H21  SING N N 43 
BT1 O3  C25  SING N N 44 
BT1 C25 C33  SING N N 45 
BT1 C25 H251 SING N N 46 
BT1 C25 H252 SING N N 47 
BT1 C17 C23  SING N N 48 
BT1 C17 C27  SING N N 49 
BT1 C17 H171 SING N N 50 
BT1 C17 H172 SING N N 51 
BT1 C23 C26  SING N N 52 
BT1 C23 H231 SING N N 53 
BT1 C23 H232 SING N N 54 
BT1 C26 N2   SING N N 55 
BT1 C26 H261 SING N N 56 
BT1 C26 H262 SING N N 57 
BT1 N2  C27  SING N N 58 
BT1 N2  C33  SING N N 59 
BT1 C27 H271 SING N N 60 
BT1 C27 H272 SING N N 61 
BT1 C22 N3   SING N N 62 
BT1 C22 C30  SING N N 63 
BT1 C22 H221 SING N N 64 
BT1 C22 H222 SING N N 65 
BT1 N3  C28  SING N N 66 
BT1 N3  C34  SING N N 67 
BT1 C28 C29  SING N N 68 
BT1 C28 H281 SING N N 69 
BT1 C28 H282 SING N N 70 
BT1 C29 C30  SING N N 71 
BT1 C29 H291 SING N N 72 
BT1 C29 H292 SING N N 73 
BT1 C30 H301 SING N N 74 
BT1 C30 H302 SING N N 75 
BT1 C33 H331 SING N N 76 
BT1 C33 H332 SING N N 77 
BT1 C34 H341 SING N N 78 
BT1 C34 H342 SING N N 79 
# 
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 
BT1 SMILES           ACDLabs              10.04 O=C(c1c4ccccc4sc1c3ccc(OCCN2CCCC2)cc3)c6ccc(OCCN5CCCC5)nc6                                                                                                                   
BT1 InChI            InChI                1.02b InChI=1/C32H35N3O3S/c36-31(25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35)30-27-7-1-2-8-28(27)39-32(30)24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34/h1-2,7-14,23H,3-6,15-22H2 
BT1 InChIKey         InChI                1.02b ZWXFJUPNUWRODU-UHFFFAOYAX                                                                                                                                                    
BT1 SMILES_CANONICAL CACTVS               3.341 O=C(c1ccc(OCCN2CCCC2)nc1)c3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5                                                                                                                 
BT1 SMILES           CACTVS               3.341 O=C(c1ccc(OCCN2CCCC2)nc1)c3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5                                                                                                                 
BT1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)C(=O)c5ccc(nc5)OCCN6CCCC6                                                                                                             
BT1 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)C(=O)c5ccc(nc5)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 
BT1 "SYSTEMATIC NAME" ACDLabs              10.04 {2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl}[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone  
BT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone 
# 
