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 2011-06-04 _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 Y 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 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" BT2 InChI InChI 1.03 "InChI=1S/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 1.03 MBVYSLWWSSHIRS-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BT2 "Create component" 1999-10-11 RCSB BT2 "Modify aromatic_flag" 2011-06-04 RCSB BT2 "Modify descriptor" 2011-06-04 RCSB #