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 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 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 Y 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 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" W37 InChI InChI 1.03 "InChI=1S/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 1.03 PPLTVWUUFGVURW-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W37 "Create component" 2002-10-03 RCSB W37 "Modify aromatic_flag" 2011-06-04 RCSB W37 "Modify descriptor" 2011-06-04 RCSB #