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                    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                        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 N 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 InChI            InChI                1.02b InChI=1/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                1.02b QVDZMCVSIVITGR-UHFFFAOYAE                                                                                                                                                        
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                                                                                                                    
# 
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 
# 
