data_R46 # _chem_comp.id R46 _chem_comp.name "N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL}-N-METHYL-2-PROPEN-1-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 Br N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-08-25 _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 459.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R46 _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 1H3B _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 R46 C3A C3A C 0 1 N N N 63.535 67.564 58.050 3.027 -0.422 -12.265 C3A R46 1 R46 C2A C2A C 0 1 N N N 63.364 68.874 58.257 2.339 0.436 -11.555 C2A R46 2 R46 C1A C1A C 0 1 N N N 62.009 69.508 58.453 1.159 -0.030 -10.743 C1A R46 3 R46 N1 N1 N 0 1 N N S 62.040 70.638 59.422 1.391 0.269 -9.324 N1 R46 4 R46 C1B C1B C 0 1 N N N 62.207 70.227 60.851 0.210 -0.208 -8.592 C1B R46 5 R46 C2B C2B C 0 1 N N N 62.205 71.357 61.913 0.386 0.073 -7.099 C2B R46 6 R46 C3B C3B C 0 1 N N N 63.478 71.325 62.816 -0.843 -0.424 -6.337 C3B R46 7 R46 C4B C4B C 0 1 N N N 63.648 70.007 63.646 -0.667 -0.141 -4.844 C4B R46 8 R46 C5B C5B C 0 1 N N N 62.351 69.592 64.422 -1.897 -0.640 -4.082 C5B R46 9 R46 C6B C6B C 0 1 N N N 62.486 69.714 65.962 -1.721 -0.357 -2.589 C6B R46 10 R46 O O O 0 1 N N N 63.709 69.092 66.398 -2.869 -0.822 -1.877 O R46 11 R46 C1C C1C C 0 1 Y N N 64.515 69.694 67.378 -2.657 -0.546 -0.564 C1C R46 12 R46 C2C C2C C 0 1 Y N N 65.161 70.913 67.051 -3.615 -0.888 0.379 C2C R46 13 R46 C3C C3C C 0 1 Y N N 65.990 71.569 68.004 -3.403 -0.609 1.712 C3C R46 14 R46 N2D N2D N 0 1 Y N N 66.990 73.130 70.406 -2.970 0.754 4.291 N2D R46 15 R46 C3D C3D C 0 1 Y N N 67.092 71.781 70.266 -1.991 0.319 3.544 C3D R46 16 R46 C4C C4C C 0 1 Y N N 66.192 71.023 69.305 -2.223 0.017 2.112 C4C R46 17 R46 C5C C5C C 0 1 Y N N 65.537 69.788 69.642 -1.262 0.359 1.161 C5C R46 18 R46 C6C C6C C 0 1 Y N N 64.706 69.126 68.691 -1.478 0.073 -0.169 C6C R46 19 R46 C3P C3P C 0 1 Y N N 68.070 71.251 71.068 -0.669 0.127 4.130 C3P R46 20 R46 C4D C4D C 0 1 Y N N 68.494 69.905 71.223 0.532 -0.318 3.539 C4D R46 21 R46 C5D C5D C 0 1 Y N N 69.525 69.621 72.118 1.669 -0.419 4.279 C5D R46 22 R46 S1D S1D S 0 1 Y N N 67.964 73.870 71.426 -2.287 0.971 5.841 S1D R46 23 R46 C6D C6D C 0 1 Y N N 70.137 70.660 72.858 1.690 -0.085 5.628 C6D R46 24 R46 C7D C7D C 0 1 Y N N 69.727 72.000 72.714 0.535 0.360 6.240 C7D R46 25 R46 C7P C7P C 0 1 Y N N 68.684 72.302 71.812 -0.623 0.466 5.500 C7P R46 26 R46 BR28 BR28 BR 0 0 N N N 71.481 70.238 74.018 3.292 -0.240 6.621 BR28 R46 27 R46 C1E C1E C 0 1 N N N 60.842 71.492 59.225 1.401 1.733 -9.198 C1E R46 28 R46 H3A1 1H3A H 0 0 N N N 64.526 67.101 57.907 3.873 -0.087 -12.847 H3A1 R46 29 R46 H3A2 2H3A H 0 0 N N N 62.643 66.916 58.021 2.748 -1.465 -12.269 H3A2 R46 30 R46 H2A H2A H 0 1 N N N 64.256 69.522 58.286 2.618 1.480 -11.551 H2A R46 31 R46 H1A1 1H1A H 0 0 N N N 61.250 68.747 58.749 1.033 -1.105 -10.871 H1A1 R46 32 R46 H1A2 2H1A H 0 0 N N N 61.572 69.828 57.479 0.259 0.483 -11.080 H1A2 R46 33 R46 H1B1 1H1B H 0 0 N N N 63.135 69.618 60.957 -0.676 0.307 -8.958 H1B1 R46 34 R46 H1B2 2H1B H 0 0 N N N 61.432 69.469 61.113 0.096 -1.281 -8.748 H1B2 R46 35 R46 H2B1 1H2B H 0 0 N N N 61.275 71.330 62.528 1.274 -0.442 -6.734 H2B1 R46 36 R46 H2B2 2H2B H 0 0 N N N 62.075 72.357 61.437 0.500 1.146 -6.943 H2B2 R46 37 R46 H3B1 1H3B H 0 0 N N N 63.501 72.214 63.488 -1.730 0.092 -6.703 H3B1 R46 38 R46 H3B2 2H3B H 0 0 N N N 64.392 71.523 62.208 -0.957 -1.497 -6.493 H3B2 R46 39 R46 H4B1 1H4B H 0 0 N N N 64.517 70.085 64.340 0.220 -0.658 -4.479 H4B1 R46 40 R46 H4B2 2H4B H 0 0 N N N 64.005 69.174 62.997 -0.553 0.931 -4.688 H4B2 R46 41 R46 H5B1 1H5B H 0 0 N N N 62.031 68.563 64.134 -2.784 -0.123 -4.448 H5B1 R46 42 R46 H5B2 2H5B H 0 0 N N N 61.470 70.170 64.056 -2.010 -1.712 -4.238 H5B2 R46 43 R46 H6B1 1H6B H 0 0 N N N 61.596 69.305 66.494 -0.833 -0.873 -2.223 H6B1 R46 44 R46 H6B2 2H6B H 0 0 N N N 62.409 70.772 66.306 -1.607 0.715 -2.433 H6B2 R46 45 R46 H7C H7C H 0 1 N N N 65.020 71.356 66.051 -4.529 -1.373 0.068 H7C R46 46 R46 H7P H7P H 0 1 N N N 66.485 72.516 67.731 -4.149 -0.875 2.446 H7P R46 47 R46 H4C H4C H 0 1 N N N 65.678 69.349 70.644 -0.347 0.845 1.468 H4C R46 48 R46 H5C H5C H 0 1 N N N 64.209 68.179 68.959 -0.735 0.337 -0.906 H5C R46 49 R46 H6D H6D H 0 1 N N N 68.016 69.097 70.645 0.548 -0.584 2.493 H6D R46 50 R46 H5D H5D H 0 1 N N N 69.865 68.580 72.250 2.576 -0.767 3.807 H5D R46 51 R46 H3D H3D H 0 1 N N N 70.213 72.800 73.297 0.539 0.623 7.287 H3D R46 52 R46 H1F1 1H1F H 0 0 N N N 60.865 72.338 59.951 2.264 2.137 -9.727 H1F1 R46 53 R46 H1F2 2H1F H 0 0 N N N 59.894 70.909 59.288 0.487 2.141 -9.629 H1F2 R46 54 R46 H1F3 3H1F H 0 0 N N N 60.743 71.843 58.171 1.460 2.006 -8.145 H1F3 R46 55 # 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 R46 C3A C2A DOUB N N 1 R46 C3A H3A1 SING N N 2 R46 C3A H3A2 SING N N 3 R46 C2A C1A SING N N 4 R46 C2A H2A SING N N 5 R46 C1A N1 SING N N 6 R46 C1A H1A1 SING N N 7 R46 C1A H1A2 SING N N 8 R46 N1 C1B SING N N 9 R46 N1 C1E SING N N 10 R46 C1B C2B SING N N 11 R46 C1B H1B1 SING N N 12 R46 C1B H1B2 SING N N 13 R46 C2B C3B SING N N 14 R46 C2B H2B1 SING N N 15 R46 C2B H2B2 SING N N 16 R46 C3B C4B SING N N 17 R46 C3B H3B1 SING N N 18 R46 C3B H3B2 SING N N 19 R46 C4B C5B SING N N 20 R46 C4B H4B1 SING N N 21 R46 C4B H4B2 SING N N 22 R46 C5B C6B SING N N 23 R46 C5B H5B1 SING N N 24 R46 C5B H5B2 SING N N 25 R46 C6B O SING N N 26 R46 C6B H6B1 SING N N 27 R46 C6B H6B2 SING N N 28 R46 O C1C SING N N 29 R46 C1C C2C DOUB Y N 30 R46 C1C C6C SING Y N 31 R46 C2C C3C SING Y N 32 R46 C2C H7C SING N N 33 R46 C3C C4C DOUB Y N 34 R46 C3C H7P SING N N 35 R46 N2D C3D DOUB Y N 36 R46 N2D S1D SING Y N 37 R46 C3D C4C SING Y N 38 R46 C3D C3P SING Y N 39 R46 C4C C5C SING Y N 40 R46 C5C C6C DOUB Y N 41 R46 C5C H4C SING N N 42 R46 C6C H5C SING N N 43 R46 C3P C4D DOUB Y N 44 R46 C3P C7P SING Y N 45 R46 C4D C5D SING Y N 46 R46 C4D H6D SING N N 47 R46 C5D C6D DOUB Y N 48 R46 C5D H5D SING N N 49 R46 S1D C7P SING Y N 50 R46 C6D C7D SING Y N 51 R46 C6D BR28 SING N N 52 R46 C7D C7P DOUB Y N 53 R46 C7D H3D SING N N 54 R46 C1E H1F1 SING N N 55 R46 C1E H1F2 SING N N 56 R46 C1E H1F3 SING N N 57 # 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 R46 SMILES ACDLabs 10.04 "Brc3ccc1c(snc1c2ccc(OCCCCCCN(C\C=C)C)cc2)c3" R46 SMILES_CANONICAL CACTVS 3.341 "CN(CCCCCCOc1ccc(cc1)c2nsc3cc(Br)ccc23)CC=C" R46 SMILES CACTVS 3.341 "CN(CCCCCCOc1ccc(cc1)c2nsc3cc(Br)ccc23)CC=C" R46 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@@](CCCCCCOc1ccc(cc1)c2c3ccc(cc3sn2)Br)CC=C" R46 SMILES "OpenEye OEToolkits" 1.5.0 "CN(CCCCCCOc1ccc(cc1)c2c3ccc(cc3sn2)Br)CC=C" R46 InChI InChI 1.03 "InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3" R46 InChIKey InChI 1.03 ZHDHSBKTLRLUCQ-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 R46 "SYSTEMATIC NAME" ACDLabs 10.04 "6-[4-(6-bromo-1,2-benzisothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-en-1-ylhexan-1-amine" R46 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enyl-hexan-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R46 "Create component" 2002-08-25 EBI R46 "Modify aromatic_flag" 2011-06-04 RCSB R46 "Modify descriptor" 2011-06-04 RCSB #