data_BZT # _chem_comp.id BZT _chem_comp.name "3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H35 Br 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 1999-10-04 _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 591.601 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BZT _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 1D3D _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BZT C1 C1 C 0 1 Y N N -24.035 -30.450 24.264 5.334 0.087 3.655 C1 BZT 1 BZT C2 C2 C 0 1 Y N N -24.317 -31.520 23.316 5.386 0.736 2.432 C2 BZT 2 BZT C3 C3 C 0 1 Y N N -23.415 -31.899 22.278 4.428 0.465 1.479 C3 BZT 3 BZT C4 C4 C 0 1 Y N N -22.164 -31.209 22.144 3.378 -0.452 1.709 C4 BZT 4 BZT C5 C5 C 0 1 Y N N -21.872 -30.151 23.067 3.356 -1.090 2.973 C5 BZT 5 BZT C6 C6 C 0 1 Y N N -22.797 -29.774 24.123 4.308 -0.820 3.906 C6 BZT 6 BZT S1 S1 S 0 1 Y N N -23.532 -33.109 21.065 4.129 1.045 -0.170 S1 BZT 7 BZT C8 C8 C 0 1 Y N N -22.062 -32.798 20.377 2.661 0.101 -0.534 C8 BZT 8 BZT C9 C9 C 0 1 Y N N -21.385 -31.725 21.072 2.456 -0.612 0.597 C9 BZT 9 BZT C7 C7 C 0 1 N N N -19.971 -31.478 20.702 1.288 -1.558 0.703 C7 BZT 10 BZT C10 C10 C 0 1 Y N N -21.563 -33.597 19.200 1.860 0.097 -1.777 C10 BZT 11 BZT C12 C12 C 0 1 Y N N -20.909 -33.021 18.019 1.433 1.302 -2.338 C12 BZT 12 BZT C14 C14 C 0 1 Y N N -20.446 -33.836 16.969 0.687 1.294 -3.497 C14 BZT 13 BZT C16 C16 C 0 1 Y N N -20.593 -35.245 17.013 0.359 0.090 -4.106 C16 BZT 14 BZT C18 C18 C 0 1 Y N N -21.252 -35.815 18.190 0.783 -1.110 -3.551 C18 BZT 15 BZT C20 C20 C 0 1 Y N N -21.736 -35.019 19.283 1.534 -1.110 -2.395 C20 BZT 16 BZT O2 O2 O 0 1 N N N -20.069 -35.955 15.882 -0.376 0.086 -5.248 O2 BZT 17 BZT C24 C24 C 0 1 N N N -20.199 -37.437 15.882 -0.546 -1.281 -5.626 C24 BZT 18 BZT C11 C11 C 0 1 Y N N -19.098 -33.661 21.992 -0.788 -0.194 0.396 C11 BZT 19 BZT C13 C13 C 0 1 Y N N -18.810 -32.521 21.183 0.094 -0.822 1.256 C13 BZT 20 BZT C15 C15 C 0 1 Y N N -17.452 -32.335 20.778 -0.120 -0.779 2.620 C15 BZT 21 BZT C32 C32 C 0 1 Y N N -16.417 -33.273 21.178 -1.213 -0.099 3.127 C32 BZT 22 BZT C19 C19 C 0 1 Y N N -16.700 -34.401 21.988 -2.096 0.528 2.267 C19 BZT 23 BZT C21 C21 C 0 1 Y N N -18.069 -34.542 22.368 -1.883 0.480 0.902 C21 BZT 24 BZT BR1 BR1 BR 0 0 N N N -14.786 -32.819 20.524 -1.503 -0.034 4.994 BR1 BZT 25 BZT C31 C31 C 0 1 N N N -15.691 -35.454 22.481 -3.290 1.264 2.819 C31 BZT 26 BZT C17 C17 C 0 1 N N N -14.259 -35.657 25.973 -6.121 -0.884 2.998 C17 BZT 27 BZT C23 C23 C 0 1 N N N -14.462 -34.129 25.885 -6.549 0.547 3.413 C23 BZT 28 BZT C26 C26 C 0 1 N N N -14.601 -34.025 24.315 -5.278 1.109 4.084 C26 BZT 29 BZT N2 N2 N 0 1 N N N -15.282 -35.325 23.871 -4.134 0.329 3.575 N2 BZT 30 BZT C27 C27 C 0 1 N N N -14.302 -36.257 24.533 -4.638 -0.667 2.607 C27 BZT 31 BZT C22 C22 C 0 1 N N N -17.335 -38.219 13.555 -1.517 -0.745 -9.188 C22 BZT 32 BZT N3 N3 N 0 1 N N N -18.138 -38.540 14.733 -0.673 -0.634 -7.985 N3 BZT 33 BZT C28 C28 C 0 1 N N N -17.894 -39.983 14.851 -0.620 0.785 -7.576 C28 BZT 34 BZT C29 C29 C 0 1 N N N -16.362 -39.968 14.902 -0.922 1.580 -8.871 C29 BZT 35 BZT C30 C30 C 0 1 N N N -15.945 -38.757 14.018 -1.985 0.679 -9.551 C30 BZT 36 BZT C34 C34 C 0 1 N N N -19.601 -38.156 14.632 -1.371 -1.356 -6.912 C34 BZT 37 BZT O1 O1 O 0 1 N N N -24.894 -30.089 25.258 6.274 0.338 4.605 O1 BZT 38 BZT H2 H2 H 0 1 N N N -25.267 -32.074 23.388 6.172 1.447 2.226 H2 BZT 39 BZT H5 H5 H 0 1 N N N -20.913 -29.614 22.962 2.574 -1.799 3.199 H5 BZT 40 BZT H6 H6 H 0 1 N N N -22.555 -28.961 24.828 4.267 -1.321 4.861 H6 BZT 41 BZT H71 H71 H 0 1 N N N -19.909 -31.367 19.594 1.047 -1.950 -0.284 H71 BZT 42 BZT H72 H72 H 0 1 N N N -19.690 -30.454 21.043 1.546 -2.381 1.369 H72 BZT 43 BZT H12 H12 H 0 1 N N N -20.759 -31.933 17.916 1.687 2.239 -1.864 H12 BZT 44 BZT H14 H14 H 0 1 N N N -19.960 -33.363 16.098 0.356 2.225 -3.931 H14 BZT 45 BZT H18 H18 H 0 1 N N N -21.391 -36.907 18.257 0.526 -2.044 -4.028 H18 BZT 46 BZT H20 H20 H 0 1 N N N -22.223 -35.483 20.156 1.863 -2.044 -1.965 H20 BZT 47 BZT H241 1H24 H 0 0 N N N -19.759 -37.860 16.815 0.430 -1.735 -5.794 H241 BZT 48 BZT H242 2H24 H 0 0 N N N -21.266 -37.728 16.018 -1.063 -1.816 -4.830 H242 BZT 49 BZT H11 H11 H 0 1 N N N -20.128 -33.863 22.330 -0.622 -0.231 -0.669 H11 BZT 50 BZT H15 H15 H 0 1 N N N -17.201 -31.461 20.152 0.569 -1.269 3.291 H15 BZT 51 BZT H21 H21 H 0 1 N N N -18.354 -35.398 23.001 -2.572 0.971 0.231 H21 BZT 52 BZT H311 1H31 H 0 0 N N N -16.086 -36.479 22.292 -2.952 2.063 3.478 H311 BZT 53 BZT H312 2H31 H 0 0 N N N -14.794 -35.463 21.818 -3.865 1.690 1.997 H312 BZT 54 BZT H171 1H17 H 0 0 N N N -13.327 -35.931 26.520 -6.206 -1.576 3.836 H171 BZT 55 BZT H172 2H17 H 0 0 N N N -14.990 -36.144 26.658 -6.703 -1.234 2.145 H172 BZT 56 BZT H231 1H23 H 0 0 N N N -15.290 -33.696 26.492 -7.376 0.512 4.123 H231 BZT 57 BZT H232 2H23 H 0 0 N N N -13.683 -33.490 26.364 -6.816 1.138 2.538 H232 BZT 58 BZT H261 1H26 H 0 0 N N N -15.129 -33.104 23.973 -5.350 0.998 5.166 H261 BZT 59 BZT H262 2H26 H 0 0 N N N -13.635 -33.825 23.793 -5.155 2.160 3.824 H262 BZT 60 BZT H271 1H27 H 0 0 N N N -13.315 -36.358 24.024 -4.567 -0.278 1.591 H271 BZT 61 BZT H272 2H27 H 0 0 N N N -14.552 -37.341 24.470 -4.081 -1.599 2.697 H272 BZT 62 BZT H221 1H22 H 0 0 N N N -17.712 -38.620 12.585 -0.937 -1.165 -10.010 H221 BZT 63 BZT H222 2H22 H 0 0 N N N -17.358 -37.153 13.226 -2.380 -1.377 -8.979 H222 BZT 64 BZT H281 1H28 H 0 0 N N N -18.409 -40.501 15.692 -1.376 0.991 -6.819 H281 BZT 65 BZT H282 2H28 H 0 0 N N N -18.353 -40.625 14.064 0.372 1.034 -7.200 H282 BZT 66 BZT H291 1H29 H 0 0 N N N -15.943 -39.939 15.935 -0.030 1.669 -9.491 H291 BZT 67 BZT H292 2H29 H 0 0 N N N -15.889 -40.932 14.600 -1.333 2.563 -8.638 H292 BZT 68 BZT H301 1H30 H 0 0 N N N -15.227 -38.991 13.197 -1.978 0.824 -10.632 H301 BZT 69 BZT H302 2H30 H 0 0 N N N -15.286 -38.008 14.516 -2.976 0.875 -9.141 H302 BZT 70 BZT H341 1H34 H 0 0 N N N -20.213 -39.052 14.379 -1.500 -2.399 -7.200 H341 BZT 71 BZT H342 2H34 H 0 0 N N N -19.770 -37.537 13.719 -2.347 -0.902 -6.744 H342 BZT 72 BZT HO1 HO1 H 0 1 N N N -24.710 -29.391 25.876 6.991 -0.294 4.463 HO1 BZT 73 # 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 BZT C1 C2 SING Y N 1 BZT C1 C6 DOUB Y N 2 BZT C1 O1 SING N N 3 BZT C2 C3 DOUB Y N 4 BZT C2 H2 SING N N 5 BZT C3 C4 SING Y N 6 BZT C3 S1 SING Y N 7 BZT C4 C5 DOUB Y N 8 BZT C4 C9 SING Y N 9 BZT C5 C6 SING Y N 10 BZT C5 H5 SING N N 11 BZT C6 H6 SING N N 12 BZT S1 C8 SING Y N 13 BZT C8 C9 DOUB Y N 14 BZT C8 C10 SING Y N 15 BZT C9 C7 SING N N 16 BZT C7 C13 SING N N 17 BZT C7 H71 SING N N 18 BZT C7 H72 SING N N 19 BZT C10 C12 DOUB Y N 20 BZT C10 C20 SING Y N 21 BZT C12 C14 SING Y N 22 BZT C12 H12 SING N N 23 BZT C14 C16 DOUB Y N 24 BZT C14 H14 SING N N 25 BZT C16 C18 SING Y N 26 BZT C16 O2 SING N N 27 BZT C18 C20 DOUB Y N 28 BZT C18 H18 SING N N 29 BZT C20 H20 SING N N 30 BZT O2 C24 SING N N 31 BZT C24 C34 SING N N 32 BZT C24 H241 SING N N 33 BZT C24 H242 SING N N 34 BZT C11 C13 DOUB Y N 35 BZT C11 C21 SING Y N 36 BZT C11 H11 SING N N 37 BZT C13 C15 SING Y N 38 BZT C15 C32 DOUB Y N 39 BZT C15 H15 SING N N 40 BZT C32 C19 SING Y N 41 BZT C32 BR1 SING N N 42 BZT C19 C21 DOUB Y N 43 BZT C19 C31 SING N N 44 BZT C21 H21 SING N N 45 BZT C31 N2 SING N N 46 BZT C31 H311 SING N N 47 BZT C31 H312 SING N N 48 BZT C17 C23 SING N N 49 BZT C17 C27 SING N N 50 BZT C17 H171 SING N N 51 BZT C17 H172 SING N N 52 BZT C23 C26 SING N N 53 BZT C23 H231 SING N N 54 BZT C23 H232 SING N N 55 BZT C26 N2 SING N N 56 BZT C26 H261 SING N N 57 BZT C26 H262 SING N N 58 BZT N2 C27 SING N N 59 BZT C27 H271 SING N N 60 BZT C27 H272 SING N N 61 BZT C22 N3 SING N N 62 BZT C22 C30 SING N N 63 BZT C22 H221 SING N N 64 BZT C22 H222 SING N N 65 BZT N3 C28 SING N N 66 BZT N3 C34 SING N N 67 BZT C28 C29 SING N N 68 BZT C28 H281 SING N N 69 BZT C28 H282 SING N N 70 BZT C29 C30 SING N N 71 BZT C29 H291 SING N N 72 BZT C29 H292 SING N N 73 BZT C30 H301 SING N N 74 BZT C30 H302 SING N N 75 BZT C34 H341 SING N N 76 BZT C34 H342 SING N N 77 BZT O1 HO1 SING N N 78 # 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 BZT SMILES ACDLabs 10.04 "Brc1c(ccc(c1)Cc2c5ccc(O)cc5sc2c4ccc(OCCN3CCCC3)cc4)CN6CCCC6" BZT SMILES_CANONICAL CACTVS 3.341 "Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1)c5ccc(OCCN6CCCC6)cc5" BZT SMILES CACTVS 3.341 "Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1)c5ccc(OCCN6CCCC6)cc5" BZT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c(c3ccc(cc3s2)O)Cc4ccc(c(c4)Br)CN5CCCC5)OCCN6CCCC6" BZT SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c(c3ccc(cc3s2)O)Cc4ccc(c(c4)Br)CN5CCCC5)OCCN6CCCC6" BZT InChI InChI 1.03 "InChI=1S/C32H35BrN2O2S/c33-30-20-23(5-6-25(30)22-35-15-3-4-16-35)19-29-28-12-9-26(36)21-31(28)38-32(29)24-7-10-27(11-8-24)37-18-17-34-13-1-2-14-34/h5-12,20-21,36H,1-4,13-19,22H2" BZT InChIKey InChI 1.03 QVDZMCVSIVITGR-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 BZT "SYSTEMATIC NAME" ACDLabs 10.04 "3-[3-bromo-4-(pyrrolidin-1-ylmethyl)benzyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-6-ol" BZT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-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 BZT "Create component" 1999-10-04 EBI BZT "Modify aromatic_flag" 2011-06-04 RCSB BZT "Modify descriptor" 2011-06-04 RCSB #