data_R79 # _chem_comp.id R79 _chem_comp.name "N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-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 R79 _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 1H3C _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 R79 C3A C3A C 0 1 N N N 63.106 69.239 59.087 2.771 -0.964 -12.152 C3A R79 1 R79 C2A C2A C 0 1 N N N 62.044 69.989 58.751 2.508 0.015 -11.324 C2A R79 2 R79 C1A C1A C 0 1 N N N 61.389 71.024 59.658 1.226 0.008 -10.531 C1A R79 3 R79 N1 N1 N 0 1 N N S 62.295 71.567 60.714 1.538 0.008 -9.096 N1 R79 4 R79 C1B C1B C 0 1 N N N 61.919 71.113 62.084 0.253 0.000 -8.384 C1B R79 5 R79 C2B C2B C 0 1 N N N 62.884 70.062 62.710 0.505 -0.000 -6.875 C2B R79 6 R79 C3B C3B C 0 1 N N N 63.715 70.671 63.869 -0.833 -0.007 -6.134 C3B R79 7 R79 C4B C4B C 0 1 N N N 63.120 70.276 65.245 -0.581 -0.008 -4.625 C4B R79 8 R79 C5B C5B C 0 1 N N N 63.908 69.107 65.883 -1.919 -0.016 -3.885 C5B R79 9 R79 C6B C6B C 0 1 N N N 65.070 69.628 66.763 -1.667 -0.017 -2.376 C6B R79 10 R79 O O O 0 1 N N N 64.538 70.156 67.996 -2.917 -0.024 -1.684 O R79 11 R79 C6C C6C C 0 1 Y N N 65.498 70.612 68.896 -2.631 -0.024 -0.355 C6C R79 12 R79 C7C C7C C 0 1 Y N N 66.266 69.693 69.700 -3.654 -0.025 0.577 C7C R79 13 R79 C7P C7P C 0 1 Y N N 67.223 70.242 70.581 -3.343 -0.032 1.920 C7P R79 14 R79 S1C S1C S 0 1 Y N N 68.313 69.395 71.685 -4.279 -0.039 3.425 S1C R79 15 R79 N2C N2C N 0 1 Y N N 68.895 70.801 72.136 -2.998 -0.035 4.554 N2C R79 16 R79 C3C C3C C 0 1 Y N N 68.407 71.946 71.591 -1.908 -0.028 3.834 C3C R79 17 R79 C3P C3P C 0 1 Y N N 67.413 71.671 70.665 -2.006 -0.026 2.379 C3P R79 18 R79 C4C C4C C 0 1 Y N N 66.643 72.538 69.870 -0.991 -0.019 1.399 C4C R79 19 R79 C5C C5C C 0 1 Y N N 65.696 71.994 68.996 -1.306 -0.019 0.076 C5C R79 20 R79 C1D C1D C 0 1 Y N N 68.981 73.291 72.037 -0.581 -0.024 4.491 C1D R79 21 R79 C6D C6D C 0 1 Y N N 70.345 73.547 71.772 -0.367 0.749 5.632 C6D R79 22 R79 C5D C5D C 0 1 Y N N 70.950 74.787 72.175 0.870 0.750 6.240 C5D R79 23 R79 C4D C4D C 0 1 Y N N 70.196 75.788 72.850 1.900 -0.015 5.721 C4D R79 24 R79 C3D C3D C 0 1 Y N N 68.817 75.548 73.126 1.694 -0.785 4.589 C3D R79 25 R79 C2D C2D C 0 1 Y N N 68.199 74.299 72.723 0.458 -0.797 3.976 C2D R79 26 R79 BR27 BR27 BR 0 0 N N N 71.033 77.368 73.366 3.594 -0.010 6.560 BR27 R79 27 R79 C1E C1E C 0 1 N N N 62.304 73.061 60.684 2.176 1.298 -8.802 C1E R79 28 R79 H3A1 1H3A H 0 0 N N N 63.580 68.490 58.431 3.690 -0.958 -12.720 H3A1 R79 29 R79 H3A2 2H3A H 0 0 N N N 63.536 69.382 60.093 2.070 -1.777 -12.267 H3A2 R79 30 R79 H2A H2A H 0 1 N N N 61.614 69.845 57.745 3.209 0.829 -11.209 H2A R79 31 R79 H1A1 1H1A H 0 0 N N N 60.459 70.612 60.114 0.651 -0.883 -10.778 H1A1 R79 32 R79 H1A2 2H1A H 0 0 N N N 60.951 71.853 59.054 0.643 0.896 -10.776 H1A2 R79 33 R79 H1B1 1H1B H 0 0 N N N 60.872 70.729 62.090 -0.317 0.888 -8.657 H1B1 R79 34 R79 H1B2 2H1B H 0 0 N N N 61.807 71.989 62.765 -0.309 -0.891 -8.659 H1B2 R79 35 R79 H2B1 1H2B H 0 0 N N N 63.541 69.600 61.936 1.076 -0.887 -6.603 H2B1 R79 36 R79 H2B2 2H2B H 0 0 N N N 62.335 69.149 63.038 1.067 0.892 -6.600 H2B2 R79 37 R79 H3B1 1H3B H 0 0 N N N 63.816 71.777 63.766 -1.404 0.880 -6.407 H3B1 R79 38 R79 H3B2 2H3B H 0 0 N N N 64.793 70.395 63.792 -1.395 -0.899 -6.409 H3B2 R79 39 R79 H4B1 1H4B H 0 0 N N N 62.032 70.043 65.169 -0.010 -0.896 -4.353 H4B1 R79 40 R79 H4B2 2H4B H 0 0 N N N 63.060 71.152 65.932 -0.018 0.883 -4.350 H4B2 R79 41 R79 H5B1 1H5B H 0 0 N N N 64.269 68.387 65.112 -2.490 0.871 -4.157 H5B1 R79 42 R79 H5B2 2H5B H 0 0 N N N 63.237 68.424 66.454 -2.482 -0.908 -4.160 H5B2 R79 43 R79 H6B1 1H6B H 0 0 N N N 65.706 70.370 66.226 -1.096 -0.904 -2.103 H6B1 R79 44 R79 H6B2 2H6B H 0 0 N N N 65.848 68.849 66.939 -1.105 0.875 -2.101 H6B2 R79 45 R79 H7C H7C H 0 1 N N N 66.112 68.603 69.629 -4.685 -0.029 0.257 H7C R79 46 R79 H4C H4C H 0 1 N N N 66.784 73.630 69.935 0.045 -0.015 1.702 H4C R79 47 R79 H5C H5C H 0 1 N N N 65.090 72.671 68.370 -0.511 -0.014 -0.655 H5C R79 48 R79 H6D H6D H 0 1 N N N 70.952 72.788 71.251 -1.169 1.347 6.037 H6D R79 49 R79 H5D H5D H 0 1 N N N 72.017 74.966 71.957 1.037 1.348 7.123 H5D R79 50 R79 H3D H3D H 0 1 N N N 68.219 76.314 73.647 2.500 -1.381 4.188 H3D R79 51 R79 H2D H2D H 0 1 N N N 67.133 74.117 72.939 0.298 -1.399 3.093 H2D R79 52 R79 H1F1 1H1F H 0 0 N N N 62.980 73.466 61.472 3.139 1.351 -9.310 H1F1 R79 53 R79 H1F2 2H1F H 0 0 N N N 61.275 73.482 60.765 1.535 2.108 -9.150 H1F2 R79 54 R79 H1F3 3H1F H 0 0 N N N 62.566 73.453 59.673 2.327 1.392 -7.726 H1F3 R79 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 R79 C3A C2A DOUB N N 1 R79 C3A H3A1 SING N N 2 R79 C3A H3A2 SING N N 3 R79 C2A C1A SING N N 4 R79 C2A H2A SING N N 5 R79 C1A N1 SING N N 6 R79 C1A H1A1 SING N N 7 R79 C1A H1A2 SING N N 8 R79 N1 C1B SING N N 9 R79 N1 C1E SING N N 10 R79 C1B C2B SING N N 11 R79 C1B H1B1 SING N N 12 R79 C1B H1B2 SING N N 13 R79 C2B C3B SING N N 14 R79 C2B H2B1 SING N N 15 R79 C2B H2B2 SING N N 16 R79 C3B C4B SING N N 17 R79 C3B H3B1 SING N N 18 R79 C3B H3B2 SING N N 19 R79 C4B C5B SING N N 20 R79 C4B H4B1 SING N N 21 R79 C4B H4B2 SING N N 22 R79 C5B C6B SING N N 23 R79 C5B H5B1 SING N N 24 R79 C5B H5B2 SING N N 25 R79 C6B O SING N N 26 R79 C6B H6B1 SING N N 27 R79 C6B H6B2 SING N N 28 R79 O C6C SING N N 29 R79 C6C C7C DOUB Y N 30 R79 C6C C5C SING Y N 31 R79 C7C C7P SING Y N 32 R79 C7C H7C SING N N 33 R79 C7P S1C SING Y N 34 R79 C7P C3P DOUB Y N 35 R79 S1C N2C SING Y N 36 R79 N2C C3C DOUB Y N 37 R79 C3C C3P SING Y N 38 R79 C3C C1D SING Y N 39 R79 C3P C4C SING Y N 40 R79 C4C C5C DOUB Y N 41 R79 C4C H4C SING N N 42 R79 C5C H5C SING N N 43 R79 C1D C6D DOUB Y N 44 R79 C1D C2D SING Y N 45 R79 C6D C5D SING Y N 46 R79 C6D H6D SING N N 47 R79 C5D C4D DOUB Y N 48 R79 C5D H5D SING N N 49 R79 C4D C3D SING Y N 50 R79 C4D BR27 SING N N 51 R79 C3D C2D DOUB Y N 52 R79 C3D H3D SING N N 53 R79 C2D H2D SING N N 54 R79 C1E H1F1 SING N N 55 R79 C1E H1F2 SING N N 56 R79 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 R79 SMILES ACDLabs 10.04 "Brc3ccc(c2nsc1cc(OCCCCCCN(C\C=C)C)ccc12)cc3" R79 SMILES_CANONICAL CACTVS 3.341 "CN(CCCCCCOc1ccc2c(snc2c3ccc(Br)cc3)c1)CC=C" R79 SMILES CACTVS 3.341 "CN(CCCCCCOc1ccc2c(snc2c3ccc(Br)cc3)c1)CC=C" R79 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@@](CCCCCCOc1ccc2c(c1)snc2c3ccc(cc3)Br)CC=C" R79 SMILES "OpenEye OEToolkits" 1.5.0 "CN(CCCCCCOc1ccc2c(c1)snc2c3ccc(cc3)Br)CC=C" R79 InChI InChI 1.03 "InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3" R79 InChIKey InChI 1.03 UCIDPJLYUKNYFZ-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 R79 "SYSTEMATIC NAME" ACDLabs 10.04 "6-{[3-(4-bromophenyl)-1,2-benzisothiazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine" R79 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-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 R79 "Create component" 2002-08-25 EBI R79 "Modify aromatic_flag" 2011-06-04 RCSB R79 "Modify descriptor" 2011-06-04 RCSB #