data_W37
# 
_chem_comp.id                                    W37 
_chem_comp.name                                  N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H29 Br N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-10-03 
_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                        453.415 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W37 
_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        1O6H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
W37 C3A  C3A  C  0 1 N N N 63.441 69.180 58.477 2.751  -0.963 -11.848 C3A  W37 1  
W37 C2A  C2A  C  0 1 N N N 62.348 69.928 58.713 2.475  0.016  -11.024 C2A  W37 2  
W37 C1A  C1A  C  0 1 N N N 61.800 70.116 60.110 1.181  0.010  -10.252 C1A  W37 3  
W37 N1   N1   N  0 1 N N S 62.377 71.288 60.804 1.469  0.008  -8.812  N1   W37 4  
W37 C1B  C1B  C  0 1 N N N 63.498 70.853 61.667 0.173  0.003  -8.121  C1B  W37 5  
W37 C2B  C2B  C  0 1 N N N 63.088 69.934 62.822 0.400  0.000  -6.608  C2B  W37 6  
W37 C3B  C3B  C  0 1 N N N 64.137 70.094 63.910 -0.950 -0.005 -5.890  C3B  W37 7  
W37 C4B  C4B  C  0 1 N N N 63.433 70.459 65.215 -0.722 -0.007 -4.377  C4B  W37 8  
W37 C5B  C5B  C  0 1 N N N 63.667 69.346 66.261 -2.073 -0.013 -3.658  C5B  W37 9  
W37 C6B  C6B  C  0 1 N N N 64.921 69.671 67.085 -1.845 -0.016 -2.145  C6B  W37 10 
W37 O    O    O  0 1 N N N 64.667 70.782 67.952 -3.107 -0.021 -1.473  O    W37 11 
W37 C3C  C3C  C  0 1 Y N N 68.836 69.614 72.364 -4.280 -0.035 4.413   C3C  W37 12 
W37 C6C  C6C  C  0 1 Y N N 65.658 71.055 68.895 -2.842 -0.023 -0.141  C6C  W37 13 
W37 C4C  C4C  C  0 1 Y N N 67.830 69.293 71.418 -4.624 -0.034 3.094   C4C  W37 14 
W37 C7C  C7C  C  0 1 Y N N 66.081 72.397 69.069 -1.515 -0.020 0.298   C7C  W37 15 
W37 C8C  C8C  C  0 1 Y N N 67.084 72.727 70.014 -1.217 -0.022 1.627   C8C  W37 16 
W37 N2C  N2C  N  0 1 Y N N 69.238 70.919 72.515 -3.017 -0.031 4.809   N2C  W37 17 
W37 C1C  C1C  C  0 1 Y N N 68.699 71.968 71.775 -2.003 -0.028 3.960   C1C  W37 18 
W37 C8P  C8P  C  0 1 Y N N 67.681 71.713 70.806 -2.255 -0.027 2.569   C8P  W37 19 
W37 C4P  C4P  C  0 1 Y N N 67.249 70.336 70.633 -3.602 -0.030 2.125   C4P  W37 20 
W37 C5C  C5C  C  0 1 Y N N 66.246 70.026 69.684 -3.878 -0.023 0.752   C5C  W37 21 
W37 C1D  C1D  C  0 1 Y N N 69.267 73.290 72.094 -0.611 -0.025 4.464   C1D  W37 22 
W37 C2D  C2D  C  0 1 Y N N 70.619 73.537 71.780 -0.269 0.750  5.573   C2D  W37 23 
W37 C3D  C3D  C  0 1 Y N N 71.199 74.778 72.099 1.028  0.749  6.038   C3D  W37 24 
W37 C4D  C4D  C  0 1 Y N N 70.439 75.786 72.734 1.992  -0.019 5.408   C4D  W37 25 
W37 C5D  C5D  C  0 1 Y N N 69.074 75.554 73.048 1.659  -0.791 4.308   C5D  W37 26 
W37 C6D  C6D  C  0 1 Y N N 68.484 74.302 72.728 0.362  -0.801 3.836   C6D  W37 27 
W37 BR29 BR29 BR 0 0 N N N 71.241 77.394 73.170 3.770  -0.015 6.052   BR29 W37 28 
W37 C1E  C1E  C  0 1 N N N 61.348 71.969 61.611 2.105  1.297  -8.506  C1E  W37 29 
W37 H3A1 1H3A H  0 0 N N N 63.841 69.043 57.458 3.679  -0.959 -12.401 H3A1 W37 30 
W37 H3A2 2H3A H  0 0 N N N 63.951 68.691 59.324 2.050  -1.775 -11.975 H3A2 W37 31 
W37 H2A  H2A  H  0 1 N N N 61.838 70.417 57.866 3.176  0.828  -10.896 H2A  W37 32 
W37 H1A1 1H1A H  0 0 N N N 61.931 69.190 60.717 0.609  -0.880 -10.509 H1A1 W37 33 
W37 H1A2 2H1A H  0 0 N N N 60.686 70.170 60.097 0.603  0.899  -10.505 H1A2 W37 34 
W37 H1B1 1H1B H  0 0 N N N 64.057 71.737 62.053 -0.391 0.892  -8.402  H1B1 W37 35 
W37 H1B2 2H1B H  0 0 N N N 64.297 70.374 61.054 -0.386 -0.888 -8.406  H1B2 W37 36 
W37 H2B1 1H2B H  0 0 N N N 62.941 68.874 62.508 0.965  -0.888 -6.328  H2B1 W37 37 
W37 H2B2 2H2B H  0 0 N N N 62.050 70.121 63.183 0.960  0.891  -6.324  H2B2 W37 38 
W37 H3B1 1H3B H  0 0 N N N 64.931 70.826 63.634 -1.514 0.883  -6.171  H3B1 W37 39 
W37 H3B2 2H3B H  0 0 N N N 64.787 69.194 64.012 -1.509 -0.896 -6.174  H3B2 W37 40 
W37 H4B1 1H4B H  0 0 N N N 62.349 70.671 65.062 -0.157 -0.896 -4.096  H4B1 W37 41 
W37 H4B2 2H4B H  0 0 N N N 63.741 71.462 65.592 -0.163 0.883  -4.092  H4B2 W37 42 
W37 H5B1 1H5B H  0 0 N N N 63.720 68.335 65.795 -2.638 0.875  -3.939  H5B1 W37 43 
W37 H5B2 2H5B H  0 0 N N N 62.772 69.178 66.905 -2.632 -0.904 -3.943  H5B2 W37 44 
W37 H6B1 1H6B H  0 0 N N N 65.812 69.843 66.438 -1.280 -0.905 -1.864  H6B1 W37 45 
W37 H6B2 2H6B H  0 0 N N N 65.294 68.782 67.645 -1.286 0.874  -1.860  H6B2 W37 46 
W37 H30  H30  H  0 1 N N N 69.294 68.819 72.976 -5.062 -0.038 5.157   H30  W37 47 
W37 H40  H40  H  0 1 N N N 67.499 68.249 71.289 -5.662 -0.036 2.797   H40  W37 48 
W37 H7C  H7C  H  0 1 N N N 65.623 73.195 68.461 -0.714 -0.017 -0.425  H7C  W37 49 
W37 H7P  H7P  H  0 1 N N N 67.402 73.776 70.134 -0.188 -0.020 1.953   H7P  W37 50 
W37 H5C  H5C  H  0 1 N N N 65.918 68.981 69.555 -4.899 -0.025 0.401   H5C  W37 51 
W37 H6D  H6D  H  0 1 N N N 71.222 72.757 71.284 -1.020 1.350  6.065   H6D  W37 52 
W37 H5D  H5D  H  0 1 N N N 72.257 74.966 71.851 1.294  1.349  6.896   H5D  W37 53 
W37 H3D  H3D  H  0 1 N N N 68.476 76.341 73.537 2.414  -1.389 3.820   H3D  W37 54 
W37 H2D  H2D  H  0 1 N N N 67.424 74.112 72.968 0.103  -1.404 2.978   H2D  W37 55 
W37 H1F1 1H1F H  0 0 N N N 61.783 72.852 62.134 2.239  1.390  -7.429  H1F1 W37 56 
W37 H1F2 2H1F H  0 0 N N N 60.849 71.270 62.322 3.075  1.349  -8.999  H1F2 W37 57 
W37 H1F3 3H1F H  0 0 N N N 60.458 72.246 60.999 1.471  2.108  -8.865  H1F3 W37 58 
# 
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 
W37 C3A C2A  DOUB N N 1  
W37 C3A H3A1 SING N N 2  
W37 C3A H3A2 SING N N 3  
W37 C2A C1A  SING N N 4  
W37 C2A H2A  SING N N 5  
W37 C1A N1   SING N N 6  
W37 C1A H1A1 SING N N 7  
W37 C1A H1A2 SING N N 8  
W37 N1  C1B  SING N N 9  
W37 N1  C1E  SING N N 10 
W37 C1B C2B  SING N N 11 
W37 C1B H1B1 SING N N 12 
W37 C1B H1B2 SING N N 13 
W37 C2B C3B  SING N N 14 
W37 C2B H2B1 SING N N 15 
W37 C2B H2B2 SING N N 16 
W37 C3B C4B  SING N N 17 
W37 C3B H3B1 SING N N 18 
W37 C3B H3B2 SING N N 19 
W37 C4B C5B  SING N N 20 
W37 C4B H4B1 SING N N 21 
W37 C4B H4B2 SING N N 22 
W37 C5B C6B  SING N N 23 
W37 C5B H5B1 SING N N 24 
W37 C5B H5B2 SING N N 25 
W37 C6B O    SING N N 26 
W37 C6B H6B1 SING N N 27 
W37 C6B H6B2 SING N N 28 
W37 O   C6C  SING N N 29 
W37 C3C C4C  DOUB Y N 30 
W37 C3C N2C  SING Y N 31 
W37 C3C H30  SING N N 32 
W37 C6C C7C  DOUB Y N 33 
W37 C6C C5C  SING Y N 34 
W37 C4C C4P  SING Y N 35 
W37 C4C H40  SING N N 36 
W37 C7C C8C  SING Y N 37 
W37 C7C H7C  SING N N 38 
W37 C8C C8P  DOUB Y N 39 
W37 C8C H7P  SING N N 40 
W37 N2C C1C  DOUB Y N 41 
W37 C1C C8P  SING Y N 42 
W37 C1C C1D  SING N N 43 
W37 C8P C4P  SING Y N 44 
W37 C4P C5C  DOUB Y N 45 
W37 C5C H5C  SING N N 46 
W37 C1D C2D  DOUB Y N 47 
W37 C1D C6D  SING Y N 48 
W37 C2D C3D  SING Y N 49 
W37 C2D H6D  SING N N 50 
W37 C3D C4D  DOUB Y N 51 
W37 C3D H5D  SING N N 52 
W37 C4D C5D  SING Y N 53 
W37 C4D BR29 SING N N 54 
W37 C5D C6D  DOUB Y N 55 
W37 C5D H3D  SING N N 56 
W37 C6D H2D  SING N N 57 
W37 C1E H1F1 SING N N 58 
W37 C1E H1F2 SING N N 59 
W37 C1E H1F3 SING N N 60 
# 
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 
W37 SMILES           ACDLabs              10.04 Brc3ccc(c2nccc1cc(OCCCCCCN(C\C=C)C)ccc12)cc3                                                                                              
W37 InChI            InChI                1.02b InChI=1/C25H29BrN2O/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20/h3,8-15,19H,1,4-7,16-18H2,2H3 
W37 InChIKey         InChI                1.02b PPLTVWUUFGVURW-UHFFFAOYAV                                                                                                                 
W37 SMILES_CANONICAL CACTVS               3.341 CN(CCCCCCOc1ccc2c(ccnc2c3ccc(Br)cc3)c1)CC=C                                                                                               
W37 SMILES           CACTVS               3.341 CN(CCCCCCOc1ccc2c(ccnc2c3ccc(Br)cc3)c1)CC=C                                                                                               
W37 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@@](CCCCCCOc1ccc2c(c1)ccnc2c3ccc(cc3)Br)CC=C                                                                                           
W37 SMILES           "OpenEye OEToolkits" 1.5.0 CN(CCCCCCOc1ccc2c(c1)ccnc2c3ccc(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 
W37 "SYSTEMATIC NAME" ACDLabs              10.04 6-{[1-(4-bromophenyl)isoquinolin-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine 
W37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enyl-hexan-1-amine     
# 
