data_GKY # _chem_comp.id GKY _chem_comp.name "N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H33 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-29 _chem_comp.pdbx_modified_date 2018-10-12 _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 355.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GKY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6DK0 _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 GKY C10 C1 C 0 1 Y N N 10.849 37.138 -35.957 -1.149 -1.446 -0.808 C10 GKY 1 GKY C16 C2 C 0 1 Y N N 15.254 38.338 -30.839 4.562 1.198 0.376 C16 GKY 2 GKY C26 C3 C 0 1 Y N N 10.507 35.956 -35.323 -1.555 -2.767 -0.808 C26 GKY 3 GKY C01 C4 C 0 1 N N N 10.620 40.651 -41.411 -6.564 0.254 2.375 C01 GKY 4 GKY C02 C5 C 0 1 N N N 9.978 41.192 -40.132 -5.638 0.052 1.174 C02 GKY 5 GKY C03 C6 C 0 1 N N N 9.060 40.193 -39.426 -4.758 1.290 0.995 C03 GKY 6 GKY C05 C7 C 0 1 N N N 8.909 37.820 -39.582 -3.280 2.366 -0.594 C05 GKY 7 GKY C06 C8 C 0 1 N N N 8.553 37.915 -41.066 -4.387 3.263 -1.151 C06 GKY 8 GKY C07 C9 C 0 1 N N N 9.315 36.895 -41.908 -3.784 4.591 -1.612 C07 GKY 9 GKY C08 C10 C 0 1 N N N 10.161 38.843 -37.780 -2.807 0.117 0.169 C08 GKY 10 GKY C09 C11 C 0 1 N N N 10.348 37.374 -37.384 -2.139 -0.355 -1.124 C09 GKY 11 GKY C11 C12 C 0 1 Y N N 11.633 38.077 -35.299 0.163 -1.123 -0.515 C11 GKY 12 GKY C12 C13 C 0 1 Y N N 12.077 37.826 -34.005 1.074 -2.124 -0.219 C12 GKY 13 GKY C14 C14 C 0 1 N N N 14.214 38.385 -33.180 2.713 -0.422 0.050 C14 GKY 14 GKY C15 C15 C 0 1 N N N 14.839 39.197 -32.040 4.195 -0.264 0.397 C15 GKY 15 GKY C17 C16 C 0 1 Y N N 16.429 37.601 -30.873 5.006 1.782 -0.796 C17 GKY 16 GKY C18 C17 C 0 1 Y N N 16.795 36.828 -29.781 5.338 3.124 -0.817 C18 GKY 17 GKY C19 C18 C 0 1 Y N N 15.990 36.795 -28.654 5.225 3.882 0.334 C19 GKY 18 GKY C20 C19 C 0 1 Y N N 14.818 37.534 -28.617 4.780 3.298 1.505 C20 GKY 19 GKY C21 C20 C 0 1 Y N N 14.450 38.305 -29.709 4.450 1.956 1.526 C21 GKY 20 GKY C22 C21 C 0 1 Y N N 11.728 36.639 -33.371 0.665 -3.454 -0.218 C22 GKY 21 GKY C24 C22 C 0 1 N N N 11.346 35.540 -31.310 1.065 -5.783 0.053 C24 GKY 22 GKY C25 C23 C 0 1 Y N N 10.946 35.705 -34.033 -0.651 -3.772 -0.513 C25 GKY 23 GKY N04 N1 N 0 1 N N N 9.755 38.940 -39.182 -3.860 1.090 -0.151 N04 GKY 24 GKY O13 O1 O 0 1 N N N 12.874 38.777 -33.345 2.365 -1.808 0.070 O13 GKY 25 GKY O23 O2 O 0 1 N N N 12.171 36.378 -32.067 1.555 -4.441 0.071 O23 GKY 26 GKY H1 H1 H 0 1 N N N 9.896 35.227 -35.835 -2.580 -3.016 -1.038 H1 GKY 27 GKY H2 H2 H 0 1 N N N 11.262 41.426 -41.856 -5.966 0.408 3.273 H2 GKY 28 GKY H3 H3 H 0 1 N N N 11.227 39.766 -41.170 -7.195 1.127 2.205 H3 GKY 29 GKY H4 H4 H 0 1 N N N 9.833 40.372 -42.127 -7.191 -0.628 2.503 H4 GKY 30 GKY H5 H5 H 0 1 N N N 10.781 41.476 -39.436 -5.007 -0.821 1.345 H5 GKY 31 GKY H6 H6 H 0 1 N N N 9.386 42.082 -40.392 -6.236 -0.102 0.276 H6 GKY 32 GKY H7 H7 H 0 1 N N N 8.734 40.618 -38.465 -5.388 2.161 0.815 H7 GKY 33 GKY H8 H8 H 0 1 N N N 8.181 40.001 -40.059 -4.167 1.450 1.896 H8 GKY 34 GKY H9 H9 H 0 1 N N N 7.984 37.836 -38.987 -2.539 2.178 -1.370 H9 GKY 35 GKY H10 H10 H 0 1 N N N 9.447 36.878 -39.399 -2.803 2.861 0.252 H10 GKY 36 GKY H11 H11 H 0 1 N N N 8.799 38.925 -41.425 -4.865 2.767 -1.996 H11 GKY 37 GKY H12 H12 H 0 1 N N N 7.474 37.736 -41.184 -5.128 3.451 -0.374 H12 GKY 38 GKY H13 H13 H 0 1 N N N 9.026 37.002 -42.964 -4.572 5.230 -2.010 H13 GKY 39 GKY H14 H14 H 0 1 N N N 10.396 37.068 -41.804 -3.306 5.086 -0.767 H14 GKY 40 GKY H15 H15 H 0 1 N N N 9.072 35.879 -41.562 -3.043 4.403 -2.389 H15 GKY 41 GKY H16 H16 H 0 1 N N N 11.110 39.381 -37.638 -3.247 -0.738 0.684 H16 GKY 42 GKY H17 H17 H 0 1 N N N 9.385 39.295 -37.145 -2.062 0.585 0.813 H17 GKY 43 GKY H18 H18 H 0 1 N N N 9.378 36.867 -37.491 -1.621 0.482 -1.592 H18 GKY 44 GKY H19 H19 H 0 1 N N N 11.075 36.925 -38.077 -2.898 -0.740 -1.806 H19 GKY 45 GKY H20 H20 H 0 1 N N N 11.898 39.001 -35.792 0.478 -0.090 -0.516 H20 GKY 46 GKY H21 H21 H 0 1 N N N 14.257 37.313 -32.935 2.109 0.115 0.781 H21 GKY 47 GKY H22 H22 H 0 1 N N N 14.769 38.570 -34.111 2.527 -0.015 -0.944 H22 GKY 48 GKY H23 H23 H 0 1 N N N 15.731 39.711 -32.426 4.798 -0.801 -0.335 H23 GKY 49 GKY H24 H24 H 0 1 N N N 14.105 39.942 -31.699 4.381 -0.671 1.391 H24 GKY 50 GKY H25 H25 H 0 1 N N N 17.059 37.629 -31.750 5.094 1.190 -1.695 H25 GKY 51 GKY H26 H26 H 0 1 N N N 17.708 36.252 -29.809 5.686 3.580 -1.732 H26 GKY 52 GKY H27 H27 H 0 1 N N N 16.276 36.193 -27.804 5.485 4.930 0.318 H27 GKY 53 GKY H28 H28 H 0 1 N N N 14.191 37.509 -27.738 4.692 3.890 2.404 H28 GKY 54 GKY H29 H29 H 0 1 N N N 13.537 38.880 -29.680 4.098 1.500 2.441 H29 GKY 55 GKY H30 H30 H 0 1 N N N 11.782 35.401 -30.310 1.875 -6.469 0.301 H30 GKY 56 GKY H31 H31 H 0 1 N N N 10.349 35.995 -31.215 0.264 -5.887 0.785 H31 GKY 57 GKY H32 H32 H 0 1 N N N 11.257 34.564 -31.810 0.682 -6.017 -0.940 H32 GKY 58 GKY H33 H33 H 0 1 N N N 10.679 34.781 -33.543 -0.971 -4.803 -0.513 H33 GKY 59 # 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 GKY C07 C06 SING N N 1 GKY C01 C02 SING N N 2 GKY C06 C05 SING N N 3 GKY C02 C03 SING N N 4 GKY C05 N04 SING N N 5 GKY C03 N04 SING N N 6 GKY N04 C08 SING N N 7 GKY C08 C09 SING N N 8 GKY C09 C10 SING N N 9 GKY C10 C26 DOUB Y N 10 GKY C10 C11 SING Y N 11 GKY C26 C25 SING Y N 12 GKY C11 C12 DOUB Y N 13 GKY C25 C22 DOUB Y N 14 GKY C12 C22 SING Y N 15 GKY C12 O13 SING N N 16 GKY C22 O23 SING N N 17 GKY O13 C14 SING N N 18 GKY C14 C15 SING N N 19 GKY O23 C24 SING N N 20 GKY C15 C16 SING N N 21 GKY C17 C16 DOUB Y N 22 GKY C17 C18 SING Y N 23 GKY C16 C21 SING Y N 24 GKY C18 C19 DOUB Y N 25 GKY C21 C20 DOUB Y N 26 GKY C19 C20 SING Y N 27 GKY C26 H1 SING N N 28 GKY C01 H2 SING N N 29 GKY C01 H3 SING N N 30 GKY C01 H4 SING N N 31 GKY C02 H5 SING N N 32 GKY C02 H6 SING N N 33 GKY C03 H7 SING N N 34 GKY C03 H8 SING N N 35 GKY C05 H9 SING N N 36 GKY C05 H10 SING N N 37 GKY C06 H11 SING N N 38 GKY C06 H12 SING N N 39 GKY C07 H13 SING N N 40 GKY C07 H14 SING N N 41 GKY C07 H15 SING N N 42 GKY C08 H16 SING N N 43 GKY C08 H17 SING N N 44 GKY C09 H18 SING N N 45 GKY C09 H19 SING N N 46 GKY C11 H20 SING N N 47 GKY C14 H21 SING N N 48 GKY C14 H22 SING N N 49 GKY C15 H23 SING N N 50 GKY C15 H24 SING N N 51 GKY C17 H25 SING N N 52 GKY C18 H26 SING N N 53 GKY C19 H27 SING N N 54 GKY C20 H28 SING N N 55 GKY C21 H29 SING N N 56 GKY C24 H30 SING N N 57 GKY C24 H31 SING N N 58 GKY C24 H32 SING N N 59 GKY C25 H33 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 GKY SMILES ACDLabs 12.01 "c1(ccc(c(c1)OCCc2ccccc2)OC)CCN(CCC)CCC" GKY InChI InChI 1.03 "InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3" GKY InChIKey InChI 1.03 YBLIQJGXRLZBCZ-UHFFFAOYSA-N GKY SMILES_CANONICAL CACTVS 3.385 "CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1" GKY SMILES CACTVS 3.385 "CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1" GKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN(CCC)CCc1ccc(c(c1)OCCc2ccccc2)OC" GKY SMILES "OpenEye OEToolkits" 2.0.6 "CCCN(CCC)CCc1ccc(c(c1)OCCc2ccccc2)OC" # 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 GKY "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine" GKY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-~{N}-propyl-propan-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 GKY "Create component" 2018-05-29 RCSB GKY "Initial release" 2018-10-17 RCSB #