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 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 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 Y 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 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" BT3 InChI InChI 1.03 "InChI=1S/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 1.03 KEDLOQLGBOISAT-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BT3 "Create component" 1999-10-11 RCSB BT3 "Modify aromatic_flag" 2011-06-04 RCSB BT3 "Modify descriptor" 2011-06-04 RCSB #