data_BT3
# 
_chem_comp.id                                    BT3 
_chem_comp.name                                  "3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H37 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                        543.719 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BT3 
_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        1D3P 
_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 
BT3 C1   C1   C 0 1 Y N N -23.994 -30.775 24.325 -4.412 -0.296 5.339  C1   BT3 1  
BT3 C2   C2   C 0 1 Y N N -24.327 -32.009 23.506 -4.699 -0.998 4.178  C2   BT3 2  
BT3 C3   C3   C 0 1 Y N N -23.438 -32.389 22.388 -4.089 -0.635 2.998  C3   BT3 3  
BT3 C4   C4   C 0 1 Y N N -22.237 -31.565 22.039 -3.165 0.431  2.927  C4   BT3 4  
BT3 C5   C5   C 0 1 Y N N -21.930 -30.361 22.801 -2.895 1.120  4.134  C5   BT3 5  
BT3 C6   C6   C 0 1 Y N N -22.797 -29.950 23.971 -3.505 0.758  5.293  C6   BT3 6  
BT3 S1   S1   S 0 1 Y N N -23.472 -33.766 21.386 -4.167 -1.238 1.331  S1   BT3 7  
BT3 C8   C8   C 0 1 Y N N -22.089 -33.373 20.486 -3.013 -0.110 0.573  C8   BT3 8  
BT3 C9   C9   C 0 1 Y N N -21.485 -32.165 20.983 -2.616 0.673  1.603  C9   BT3 9  
BT3 C7   C7   C 0 1 N N N -20.022 -31.772 20.676 -1.617 1.780  1.380  C7   BT3 10 
BT3 C10  C10  C 0 1 Y N N -21.567 -34.248 19.408 -2.590 -0.046 -0.842 C10  BT3 11 
BT3 C12  C12  C 0 1 Y N N -20.921 -33.719 18.181 -2.617 1.169  -1.537 C12  BT3 12 
BT3 C14  C14  C 0 1 Y N N -20.284 -34.656 17.191 -2.213 1.179  -2.858 C14  BT3 13 
BT3 C16  C16  C 0 1 Y N N -20.412 -36.146 17.526 -1.797 -0.008 -3.450 C16  BT3 14 
BT3 N1   N1   N 0 1 Y N N -21.010 -36.618 18.720 -1.783 -1.140 -2.766 N1   BT3 15 
BT3 C20  C20  C 0 1 Y N N -21.580 -35.713 19.634 -2.155 -1.193 -1.503 C20  BT3 16 
BT3 O2   O2   O 0 1 N N N -20.272 -36.991 16.503 -1.399 -0.005 -4.747 O2   BT3 17 
BT3 C24  C24  C 0 1 N N N -19.267 -38.056 16.816 -1.035 -1.348 -5.070 C24  BT3 18 
BT3 C11  C11  C 0 1 Y N N -18.990 -33.876 22.094 0.474  0.716  0.514  C11  BT3 19 
BT3 C13  C13  C 0 1 Y N N -18.825 -32.632 21.243 -0.223 1.247  1.583  C13  BT3 20 
BT3 C15  C15  C 0 1 Y N N -17.402 -32.226 20.917 0.359  1.294  2.836  C15  BT3 21 
BT3 C32  C32  C 0 1 Y N N -16.230 -33.093 21.354 1.635  0.801  3.025  C32  BT3 22 
BT3 C19  C19  C 0 1 Y N N -16.490 -34.380 22.093 2.337  0.267  1.954  C19  BT3 23 
BT3 C21  C21  C 0 1 Y N N -17.851 -34.701 22.543 1.753  0.226  0.696  C21  BT3 24 
BT3 O3   O3   O 0 1 N N N -15.437 -35.269 22.185 3.595  -0.212 2.137  O3   BT3 25 
BT3 C25  C25  C 0 1 N N N -15.297 -36.353 23.142 3.910  -0.031 3.519  C25  BT3 26 
BT3 C17  C17  C 0 1 N N N -13.321 -33.903 26.103 7.343  -0.315 0.874  C17  BT3 27 
BT3 C23  C23  C 0 1 N N N -14.320 -34.177 27.184 8.154  -1.024 1.991  C23  BT3 28 
BT3 C26  C26  C 0 1 N N N -15.136 -35.411 26.788 7.619  -0.365 3.280  C26  BT3 29 
BT3 N2   N2   N 0 1 N N N -14.528 -35.772 25.469 6.287  0.184  2.969  N2   BT3 30 
BT3 C27  C27  C 0 1 N N N -13.740 -34.646 24.862 5.967  -0.124 1.559  C27  BT3 31 
BT3 C22  C22  C 0 1 N N N -18.392 -37.547 13.833 0.977  -0.645 -8.132 C22  BT3 32 
BT3 N3   N3   N 0 1 N N N -17.774 -38.312 14.993 0.586  -0.534 -6.715 N3   BT3 33 
BT3 C28  C28  C 0 1 N N N -16.597 -39.169 14.522 0.118  0.844  -6.462 C28  BT3 34 
BT3 C29  C29  C 0 1 N N N -16.114 -38.334 13.330 0.800  1.701  -7.558 C29  BT3 35 
BT3 C30  C30  C 0 1 N N N -17.102 -37.181 13.116 0.762  0.740  -8.775 C30  BT3 36 
BT3 C33  C33  C 0 1 N N N -15.699 -36.021 24.581 5.321  -0.555 3.793  C33  BT3 37 
BT3 C34  C34  C 0 1 N N N -19.066 -38.886 15.536 -0.574 -1.415 -6.527 C34  BT3 38 
BT3 O1   O1   O 0 1 N N N -24.693 -30.497 25.485 -5.008 -0.638 6.512  O1   BT3 39 
BT3 H2   H2   H 0 1 N N N -25.213 -32.628 23.722 -5.396 -1.823 4.199  H2   BT3 40 
BT3 H5   H5   H 0 1 N N N -21.051 -29.767 22.495 -2.196 1.944  4.133  H5   BT3 41 
BT3 H6   H6   H 0 1 N N N -22.557 -29.051 24.564 -3.280 1.301  6.200  H6   BT3 42 
BT3 H71  H71  H 0 1 N N N -19.905 -31.697 19.569 -1.717 2.160  0.364  H71  BT3 43 
BT3 H72  H72  H 0 1 N N N -19.871 -30.713 20.990 -1.805 2.586  2.090  H72  BT3 44 
BT3 H12  H12  H 0 1 N N N -20.914 -32.630 18.005 -2.945 2.077  -1.052 H12  BT3 45 
BT3 H14  H14  H 0 1 N N N -19.765 -34.281 16.292 -2.220 2.098  -3.424 H14  BT3 46 
BT3 H20  H20  H 0 1 N N N -22.040 -36.155 20.533 -2.130 -2.137 -0.977 H20  BT3 47 
BT3 H241 1H24 H 0 0 N N N -18.313 -37.648 17.225 -0.224 -1.672 -4.417 H241 BT3 48 
BT3 H242 2H24 H 0 0 N N N -19.549 -38.676 17.698 -1.896 -2.002 -4.931 H242 BT3 49 
BT3 H11  H11  H 0 1 N N N -19.997 -34.199 22.404 0.019  0.683  -0.464 H11  BT3 50 
BT3 H15  H15  H 0 1 N N N -17.218 -31.293 20.357 -0.187 1.710  3.669  H15  BT3 51 
BT3 H32  H32  H 0 1 N N N -15.192 -32.788 21.135 2.088  0.834  4.005  H32  BT3 52 
BT3 H21  H21  H 0 1 N N N -18.017 -35.558 23.216 2.297  -0.189 -0.138 H21  BT3 53 
BT3 H251 1H25 H 0 0 N N N -15.857 -37.249 22.787 3.862  1.028  3.766  H251 BT3 54 
BT3 H252 2H25 H 0 0 N N N -14.254 -36.749 23.119 3.194  -0.580 4.130  H252 BT3 55 
BT3 H171 1H17 H 0 0 N N N -13.177 -32.812 25.920 7.789  0.646  0.619  H171 BT3 56 
BT3 H172 2H17 H 0 0 N N N -12.277 -34.144 26.414 7.256  -0.949 -0.007 H172 BT3 57 
BT3 H231 1H23 H 0 0 N N N -13.846 -34.280 28.188 9.220  -0.832 1.875  H231 BT3 58 
BT3 H232 2H23 H 0 0 N N N -14.961 -33.293 27.408 7.951  -2.095 1.993  H232 BT3 59 
BT3 H261 1H26 H 0 0 N N N -15.149 -36.231 27.543 8.288  0.436  3.592  H261 BT3 60 
BT3 H262 2H26 H 0 0 N N N -16.241 -35.263 26.774 7.536  -1.111 4.071  H262 BT3 61 
BT3 H271 1H27 H 0 0 N N N -14.276 -34.040 24.095 5.381  -1.040 1.495  H271 BT3 62 
BT3 H272 2H27 H 0 0 N N N -12.912 -34.949 24.179 5.428  0.705  1.102  H272 BT3 63 
BT3 H221 1H22 H 0 0 N N N -19.164 -38.083 13.233 2.027  -0.929 -8.206 H221 BT3 64 
BT3 H222 2H22 H 0 0 N N N -19.076 -36.706 14.094 0.355  -1.387 -8.632 H222 BT3 65 
BT3 H281 1H28 H 0 0 N N N -15.827 -39.402 15.294 -0.966 0.900  -6.557 H281 BT3 66 
BT3 H282 2H28 H 0 0 N N N -16.831 -40.236 14.302 0.431  1.176  -5.472 H282 BT3 67 
BT3 H291 1H29 H 0 0 N N N -15.063 -37.981 13.451 1.827  1.941  -7.282 H291 BT3 68 
BT3 H292 2H29 H 0 0 N N N -15.963 -38.946 12.410 0.229  2.607  -7.757 H292 BT3 69 
BT3 H301 1H30 H 0 0 N N N -17.257 -36.935 12.039 1.567  0.970  -9.473 H301 BT3 70 
BT3 H302 2H30 H 0 0 N N N -16.693 -36.193 13.433 -0.206 0.788  -9.273 H302 BT3 71 
BT3 H331 1H33 H 0 0 N N N -16.409 -35.161 24.608 5.562  -0.416 4.847  H331 BT3 72 
BT3 H332 2H33 H 0 0 N N N -16.357 -36.815 25.003 5.370  -1.615 3.545  H332 BT3 73 
BT3 H341 1H34 H 0 0 N N N -19.067 -39.991 15.683 -0.296 -2.440 -6.774 H341 BT3 74 
BT3 H342 2H34 H 0 0 N N N -19.924 -38.874 14.824 -1.385 -1.091 -7.180 H342 BT3 75 
BT3 HO1  HO1  H 0 1 N N N -24.484 -29.724 25.997 -5.823 -0.121 6.572  HO1  BT3 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 
BT3 C1  C2   DOUB Y N 1  
BT3 C1  C6   SING Y N 2  
BT3 C1  O1   SING N N 3  
BT3 C2  C3   SING Y N 4  
BT3 C2  H2   SING N N 5  
BT3 C3  C4   DOUB Y N 6  
BT3 C3  S1   SING Y N 7  
BT3 C4  C5   SING Y N 8  
BT3 C4  C9   SING Y N 9  
BT3 C5  C6   DOUB Y N 10 
BT3 C5  H5   SING N N 11 
BT3 C6  H6   SING N N 12 
BT3 S1  C8   SING Y N 13 
BT3 C8  C9   DOUB Y N 14 
BT3 C8  C10  SING N N 15 
BT3 C9  C7   SING N N 16 
BT3 C7  C13  SING N N 17 
BT3 C7  H71  SING N N 18 
BT3 C7  H72  SING N N 19 
BT3 C10 C12  DOUB Y N 20 
BT3 C10 C20  SING Y N 21 
BT3 C12 C14  SING Y N 22 
BT3 C12 H12  SING N N 23 
BT3 C14 C16  DOUB Y N 24 
BT3 C14 H14  SING N N 25 
BT3 C16 N1   SING Y N 26 
BT3 C16 O2   SING N N 27 
BT3 N1  C20  DOUB Y N 28 
BT3 C20 H20  SING N N 29 
BT3 O2  C24  SING N N 30 
BT3 C24 C34  SING N N 31 
BT3 C24 H241 SING N N 32 
BT3 C24 H242 SING N N 33 
BT3 C11 C13  DOUB Y N 34 
BT3 C11 C21  SING Y N 35 
BT3 C11 H11  SING N N 36 
BT3 C13 C15  SING Y N 37 
BT3 C15 C32  DOUB Y N 38 
BT3 C15 H15  SING N N 39 
BT3 C32 C19  SING Y N 40 
BT3 C32 H32  SING N N 41 
BT3 C19 C21  DOUB Y N 42 
BT3 C19 O3   SING N N 43 
BT3 C21 H21  SING N N 44 
BT3 O3  C25  SING N N 45 
BT3 C25 C33  SING N N 46 
BT3 C25 H251 SING N N 47 
BT3 C25 H252 SING N N 48 
BT3 C17 C23  SING N N 49 
BT3 C17 C27  SING N N 50 
BT3 C17 H171 SING N N 51 
BT3 C17 H172 SING N N 52 
BT3 C23 C26  SING N N 53 
BT3 C23 H231 SING N N 54 
BT3 C23 H232 SING N N 55 
BT3 C26 N2   SING N N 56 
BT3 C26 H261 SING N N 57 
BT3 C26 H262 SING N N 58 
BT3 N2  C27  SING N N 59 
BT3 N2  C33  SING N N 60 
BT3 C27 H271 SING N N 61 
BT3 C27 H272 SING N N 62 
BT3 C22 N3   SING N N 63 
BT3 C22 C30  SING N N 64 
BT3 C22 H221 SING N N 65 
BT3 C22 H222 SING N N 66 
BT3 N3  C28  SING N N 67 
BT3 N3  C34  SING N N 68 
BT3 C28 C29  SING N N 69 
BT3 C28 H281 SING N N 70 
BT3 C28 H282 SING N N 71 
BT3 C29 C30  SING N N 72 
BT3 C29 H291 SING N N 73 
BT3 C29 H292 SING N N 74 
BT3 C30 H301 SING N N 75 
BT3 C30 H302 SING N N 76 
BT3 C33 H331 SING N N 77 
BT3 C33 H332 SING N N 78 
BT3 C34 H341 SING N N 79 
BT3 C34 H342 SING N N 80 
BT3 O1  HO1  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 
BT3 SMILES           ACDLabs              10.04 O(c1ccc(cc1)Cc2c5ccc(O)cc5sc2c4ccc(OCCN3CCCC3)nc4)CCN6CCCC6                                                                                                                    
BT3 InChI            InChI                1.02b InChI=1/C32H37N3O3S/c36-26-8-11-28-29(21-24-5-9-27(10-6-24)37-19-17-34-13-1-2-14-34)32(39-30(28)22-26)25-7-12-31(33-23-25)38-20-18-35-15-3-4-16-35/h5-12,22-23,36H,1-4,13-21H2 
BT3 InChIKey         InChI                1.02b KEDLOQLGBOISAT-UHFFFAOYAM                                                                                                                                                      
BT3 SMILES_CANONICAL CACTVS               3.341 Oc1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(sc2c1)c5ccc(OCCN6CCCC6)nc5                                                                                                                    
BT3 SMILES           CACTVS               3.341 Oc1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(sc2c1)c5ccc(OCCN6CCCC6)nc5                                                                                                                    
BT3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Cc2c3ccc(cc3sc2c4ccc(nc4)OCCN5CCCC5)O)OCCN6CCCC6                                                                                                                      
BT3 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Cc2c3ccc(cc3sc2c4ccc(nc4)OCCN5CCCC5)O)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 
BT3 "SYSTEMATIC NAME" ACDLabs              10.04 3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophene-6-ol        
BT3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophen-6-ol 
# 
