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                    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                        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 N 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 InChI            InChI                1.02b InChI=1/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                1.02b UCIDPJLYUKNYFZ-UHFFFAOYAI                                                                                                               
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                                                                                              
# 
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     
# 
