data_R19
# 
_chem_comp.id                                    R19 
_chem_comp.name                                  ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL-}-METHYL-AMIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H28 Br N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-10-13 
_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                        442.389 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R19 
_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        1O6R 
_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 
R19 C2A  C2A  C  0 1 N N N 62.954 69.052 58.327 2.517  -0.078 -11.465 C2A  R19 1  
R19 C1A  C1A  C  0 1 N N N 62.716 69.401 59.778 1.241  -0.057 -10.663 C1A  R19 2  
R19 N1   N1   N  0 1 N N S 62.209 70.788 59.959 1.563  -0.059 -9.230  N1   R19 3  
R19 C1E  C1E  C  0 1 N N N 60.721 70.816 59.863 2.228  1.219  -8.946  C1E  R19 4  
R19 C1B  C1B  C  0 1 N N N 62.651 71.400 61.267 0.283  -0.038 -8.510  C1B  R19 5  
R19 C2B  C2B  C  0 1 N N N 62.109 70.732 62.580 0.547  -0.038 -7.002  C2B  R19 6  
R19 C3B  C3B  C  0 1 N N N 63.120 69.703 63.151 -0.786 -0.017 -6.252  C3B  R19 7  
R19 C4B  C4B  C  0 1 N N N 63.806 70.238 64.417 -0.522 -0.017 -4.745  C4B  R19 8  
R19 C5B  C5B  C  0 1 N N N 63.414 69.383 65.629 -1.855 0.003  -3.994  C5B  R19 9  
R19 C6B  C6B  C  0 1 N N N 64.617 69.238 66.567 -1.592 0.003  -2.487  C6B  R19 10 
R19 O7B  O7B  O  0 1 N N N 64.185 69.540 67.897 -2.837 0.023  -1.786  O7B  R19 11 
R19 C6C  C6C  C  0 1 Y N N 65.165 70.059 68.755 -2.541 0.022  -0.459  C6C  R19 12 
R19 C5C  C5C  C  0 1 Y N N 65.441 71.455 68.728 -1.212 0.003  -0.049  C5C  R19 13 
R19 C4C  C4C  C  0 1 Y N N 66.423 72.045 69.581 -0.900 0.002  1.281   C4C  R19 14 
R19 C3P  C3P  C  0 1 Y N N 67.119 71.200 70.461 -1.919 0.019  2.231   C3P  R19 15 
R19 C3C  C3C  C  0 1 Y N N 68.158 71.462 71.441 -1.951 0.023  3.705   C3C  R19 16 
R19 C1D  C1D  C  0 1 Y N N 68.818 72.785 71.821 -0.787 0.007  4.624   C1D  R19 17 
R19 C6D  C6D  C  0 1 Y N N 68.037 73.917 72.212 -0.627 -1.037 5.533   C6D  R19 18 
R19 C5D  C5D  C  0 1 Y N N 68.673 75.143 72.584 0.458  -1.046 6.385   C5D  R19 19 
R19 C4D  C4D  C  0 1 Y N N 70.108 75.251 72.569 1.386  -0.021 6.339   C4D  R19 20 
R19 BR27 BR27 BR 0 0 N N N 70.987 76.857 73.076 2.871  -0.041 7.510   BR27 R19 21 
R19 C3D  C3D  C  0 1 Y N N 70.875 74.113 72.171 1.232  1.018  5.438   C3D  R19 22 
R19 C2D  C2D  C  0 1 Y N N 70.236 72.897 71.802 0.154  1.035  4.577   C2D  R19 23 
R19 C2C  C2C  C  0 1 Y N N 68.443 70.233 71.991 -3.259 0.043  4.048   C2C  R19 24 
R19 O1C  O1C  O  0 1 Y N N 67.661 69.220 71.432 -4.022 0.052  2.942   O1C  R19 25 
R19 C7P  C7P  C  0 1 Y N N 66.840 69.774 70.491 -3.263 0.038  1.827   C7P  R19 26 
R19 C7C  C7C  C  0 1 Y N N 65.863 69.199 69.642 -3.564 0.045  0.471   C7C  R19 27 
R19 C3A  C3A  C  0 1 N N N 63.803 68.095 57.937 2.755  -1.066 -12.292 C3A  R19 28 
R19 H2A  H2A  H  0 1 N N N 62.423 69.591 57.583 3.235  0.721  -11.359 H2A  R19 29 
R19 H1A1 1H1A H  0 0 N N N 61.977 68.699 60.192 0.647  -0.939 -10.903 H1A1 R19 30 
R19 H1A2 2H1A H  0 0 N N N 63.682 69.329 60.300 0.673  0.840  -10.907 H1A2 R19 31 
R19 H1E1 1H1E H  0 0 N N N 60.335 69.786 59.838 3.188  1.252  -9.462  H1E1 R19 32 
R19 H1E2 2H1E H  0 0 N N N 60.307 71.341 60.736 1.601  2.040  -9.293  H1E2 R19 33 
R19 H1E3 3H1E H  0 0 N N N 60.423 71.341 58.944 2.389  1.314  -7.872  H1E3 R19 34 
R19 H1B1 1H1B H  0 0 N N N 63.750 71.356 61.300 -0.271 0.859  -8.781  H1B1 R19 35 
R19 H1B2 2H1B H  0 0 N N N 62.230 72.416 61.266 -0.297 -0.920 -8.777  H1B2 R19 36 
R19 H2B1 1H2B H  0 0 N N N 61.931 71.514 63.333 1.102  -0.936 -6.731  H2B1 R19 37 
R19 H2B2 2H2B H  0 0 N N N 61.175 70.203 62.339 1.128  0.843  -6.735  H2B2 R19 38 
R19 H3B1 1H3B H  0 0 N N N 62.585 68.774 63.399 -1.341 0.880  -6.524  H3B1 R19 39 
R19 H3B2 2H3B H  0 0 N N N 63.892 69.516 62.390 -1.367 -0.899 -6.519  H3B2 R19 40 
R19 H4B1 1H4B H  0 0 N N N 64.897 70.201 64.283 0.032  -0.915 -4.473  H4B1 R19 41 
R19 H4B2 2H4B H  0 0 N N N 63.486 71.276 64.589 0.058  0.864  -4.477  H4B2 R19 42 
R19 H5B1 1H5B H  0 0 N N N 62.587 69.869 66.167 -2.411 0.901  -4.266  H5B1 R19 43 
R19 H5B2 2H5B H  0 0 N N N 63.096 68.387 65.286 -2.437 -0.878 -4.262  H5B2 R19 44 
R19 H6B1 1H6B H  0 0 N N N 65.000 68.208 66.525 -1.037 -0.894 -2.215  H6B1 R19 45 
R19 H6B2 2H6B H  0 0 N N N 65.421 69.925 66.263 -1.011 0.885  -2.220  H6B2 R19 46 
R19 H5C  H5C  H  0 1 N N N 64.902 72.075 68.055 -0.422 -0.010 -0.786  H5C  R19 47 
R19 H4C  H4C  H  0 1 N N N 66.620 73.088 69.551 0.132  -0.012 1.596   H4C  R19 48 
R19 H6D  H6D  H  0 1 N N N 66.978 73.847 72.226 -1.351 -1.837 5.570   H6D  R19 49 
R19 H5D  H5D  H  0 1 N N N 68.084 75.977 72.873 0.582  -1.855 7.089   H5D  R19 50 
R19 H3D  H3D  H  0 1 N N N 71.934 74.176 72.150 1.960  1.815  5.406   H3D  R19 51 
R19 H2D  H2D  H  0 1 N N N 70.824 72.063 71.509 0.035  1.846  3.875   H2D  R19 52 
R19 H2C  H2C  H  0 1 N N N 69.169 70.074 72.749 -3.634 0.051  5.060   H2C  R19 53 
R19 H7C  H7C  H  0 1 N N N 65.659 68.158 69.668 -4.594 0.059  0.144   H7C  R19 54 
R19 H3A1 1H3A H  0 0 N N N 64.347 67.541 58.661 3.669  -1.081 -12.866 H3A1 R19 55 
R19 H3A2 2H3A H  0 0 N N N 63.933 67.890 56.904 2.037  -1.866 -12.398 H3A2 R19 56 
# 
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 
R19 C2A C1A  SING N N 1  
R19 C2A C3A  DOUB N N 2  
R19 C2A H2A  SING N N 3  
R19 C1A N1   SING N N 4  
R19 C1A H1A1 SING N N 5  
R19 C1A H1A2 SING N N 6  
R19 N1  C1E  SING N N 7  
R19 N1  C1B  SING N N 8  
R19 C1E H1E1 SING N N 9  
R19 C1E H1E2 SING N N 10 
R19 C1E H1E3 SING N N 11 
R19 C1B C2B  SING N N 12 
R19 C1B H1B1 SING N N 13 
R19 C1B H1B2 SING N N 14 
R19 C2B C3B  SING N N 15 
R19 C2B H2B1 SING N N 16 
R19 C2B H2B2 SING N N 17 
R19 C3B C4B  SING N N 18 
R19 C3B H3B1 SING N N 19 
R19 C3B H3B2 SING N N 20 
R19 C4B C5B  SING N N 21 
R19 C4B H4B1 SING N N 22 
R19 C4B H4B2 SING N N 23 
R19 C5B C6B  SING N N 24 
R19 C5B H5B1 SING N N 25 
R19 C5B H5B2 SING N N 26 
R19 C6B O7B  SING N N 27 
R19 C6B H6B1 SING N N 28 
R19 C6B H6B2 SING N N 29 
R19 O7B C6C  SING N N 30 
R19 C6C C5C  DOUB Y N 31 
R19 C6C C7C  SING Y N 32 
R19 C5C C4C  SING Y N 33 
R19 C5C H5C  SING N N 34 
R19 C4C C3P  DOUB Y N 35 
R19 C4C H4C  SING N N 36 
R19 C3P C3C  SING Y N 37 
R19 C3P C7P  SING Y N 38 
R19 C3C C1D  SING N N 39 
R19 C3C C2C  DOUB Y N 40 
R19 C1D C6D  DOUB Y N 41 
R19 C1D C2D  SING Y N 42 
R19 C6D C5D  SING Y N 43 
R19 C6D H6D  SING N N 44 
R19 C5D C4D  DOUB Y N 45 
R19 C5D H5D  SING N N 46 
R19 C4D BR27 SING N N 47 
R19 C4D C3D  SING Y N 48 
R19 C3D C2D  DOUB Y N 49 
R19 C3D H3D  SING N N 50 
R19 C2D H2D  SING N N 51 
R19 C2C O1C  SING Y N 52 
R19 C2C H2C  SING N N 53 
R19 O1C C7P  SING Y N 54 
R19 C7P C7C  DOUB Y N 55 
R19 C7C H7C  SING N N 56 
R19 C3A H3A1 SING N N 57 
R19 C3A H3A2 SING N N 58 
# 
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 
R19 SMILES           ACDLabs              10.04 Brc3ccc(c1c2ccc(OCCCCCCN(C\C=C)C)cc2oc1)cc3                                                                                               
R19 InChI            InChI                1.02b InChI=1/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3 
R19 InChIKey         InChI                1.02b JYNZIOFUHBJABQ-UHFFFAOYAJ                                                                                                                 
R19 SMILES_CANONICAL CACTVS               3.341 CN(CCCCCCOc1ccc2c(occ2c3ccc(Br)cc3)c1)CC=C                                                                                                
R19 SMILES           CACTVS               3.341 CN(CCCCCCOc1ccc2c(occ2c3ccc(Br)cc3)c1)CC=C                                                                                                
R19 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@@](CCCCCCOc1ccc2c(c1)occ2c3ccc(cc3)Br)CC=C                                                                                            
R19 SMILES           "OpenEye OEToolkits" 1.5.0 CN(CCCCCCOc1ccc2c(c1)occ2c3ccc(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 
R19 "SYSTEMATIC NAME" ACDLabs              10.04 6-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine 
R19 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-[[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy]-N-methyl-N-prop-2-enyl-hexan-1-amine   
# 
