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 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 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 Y 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 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" BT1 InChI InChI 1.03 "InChI=1S/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 1.03 ZWXFJUPNUWRODU-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BT1 "Create component" 1999-10-11 RCSB BT1 "Modify aromatic_flag" 2011-06-04 RCSB BT1 "Modify descriptor" 2011-06-04 RCSB #