data_8J8 # _chem_comp.id 8J8 _chem_comp.name "~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-08 _chem_comp.pdbx_modified_date 2017-06-23 _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 448.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8J8 _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 5N2D _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 8J8 O1 O1 O 0 1 N N N -10.934 63.480 -15.486 -3.247 -2.983 -0.260 O1 8J8 1 8J8 C1 C1 C 0 1 Y N N -4.499 61.579 -18.441 4.593 0.103 0.120 C1 8J8 2 8J8 C2 C2 C 0 1 Y N N -3.123 61.890 -18.652 5.867 -0.279 0.535 C2 8J8 3 8J8 C3 C3 C 0 1 Y N N -2.354 61.613 -19.900 7.008 0.660 0.396 C3 8J8 4 8J8 C4 C4 C 0 1 Y N N -2.644 62.285 -21.087 8.143 0.281 -0.317 C4 8J8 5 8J8 C5 C5 C 0 1 Y N N -1.773 62.229 -22.162 9.198 1.161 -0.448 C5 8J8 6 8J8 C6 C6 C 0 1 Y N N -0.612 61.487 -22.082 9.131 2.417 0.129 C6 8J8 7 8J8 C7 C7 C 0 1 Y N N -0.328 60.785 -20.931 8.007 2.798 0.839 C7 8J8 8 8J8 C8 C8 C 0 1 Y N N -1.192 60.840 -19.850 6.945 1.926 0.975 C8 8J8 9 8J8 C9 C9 C 0 1 Y N N -2.380 62.489 -17.638 6.067 -1.546 1.081 C9 8J8 10 8J8 O2 O2 O 0 1 N N N -16.221 61.963 -21.528 -8.817 1.901 2.304 O2 8J8 11 8J8 C10 C10 C 0 1 Y N N -2.956 62.756 -16.415 5.002 -2.415 1.208 C10 8J8 12 8J8 C11 C11 C 0 1 Y N N -4.279 62.441 -16.187 3.739 -2.031 0.794 C11 8J8 13 8J8 C12 C12 C 0 1 Y N N -5.061 61.887 -17.191 3.536 -0.775 0.252 C12 8J8 14 8J8 C13 C13 C 0 1 N N N -6.533 61.893 -16.849 2.157 -0.364 -0.196 C13 8J8 15 8J8 C14 C14 C 0 1 Y N N -8.712 60.970 -16.954 -0.056 -1.225 -0.309 C14 8J8 16 8J8 C15 C15 C 0 1 Y N N -9.105 62.128 -16.302 -0.999 -2.221 -0.106 C15 8J8 17 8J8 C16 C16 C 0 1 Y N N -10.454 62.393 -16.158 -2.323 -2.006 -0.459 C16 8J8 18 8J8 O3 O3 O 0 1 N N N -11.989 59.528 -17.727 -2.135 1.390 -1.762 O3 8J8 19 8J8 C17 C17 C 0 1 N N N -9.981 64.406 -14.971 -2.784 -4.206 0.317 C17 8J8 20 8J8 C18 C18 C 0 1 Y N N -11.436 61.537 -16.675 -2.704 -0.794 -1.015 C18 8J8 21 8J8 N1 N1 N 0 1 N N N -16.081 62.031 -19.292 -8.399 1.098 0.278 N1 8J8 22 8J8 C19 C19 C 0 1 N N N -12.883 61.989 -16.698 -4.142 -0.560 -1.398 C19 8J8 23 8J8 C22 C20 C 0 1 N N N -16.523 61.496 -20.434 -9.231 1.626 1.198 C22 8J8 24 8J8 C23 C21 C 0 1 N N N -17.404 60.288 -20.305 -10.677 1.875 0.851 C23 8J8 25 8J8 C21 C22 C 0 1 N N N -15.202 63.194 -19.236 -6.994 0.857 0.615 C21 8J8 26 8J8 C20 C23 C 0 1 N N N -14.560 63.355 -17.868 -6.275 0.258 -0.595 C20 8J8 27 8J8 N N2 N 0 1 N N N -13.181 62.856 -17.848 -4.866 0.016 -0.257 N 8J8 28 8J8 C24 C24 C 0 1 Y N N -10.996 60.351 -17.276 -1.761 0.203 -1.218 C24 8J8 29 8J8 C25 C25 C 0 1 N N N -11.601 58.401 -18.511 -1.112 2.372 -1.943 C25 8J8 30 8J8 C26 C26 C 0 1 Y N N -9.650 60.061 -17.416 -0.438 -0.013 -0.865 C26 8J8 31 8J8 O O4 O 0 1 N N N -7.374 60.805 -17.229 1.240 -1.434 0.041 O 8J8 32 8J8 C C27 C 0 1 N N N -5.334 60.955 -19.530 4.368 1.473 -0.465 C 8J8 33 8J8 H1 H1 H 0 1 N N N -3.558 62.855 -21.169 8.196 -0.699 -0.768 H1 8J8 34 8J8 H2 H2 H 0 1 N N N -2.004 62.769 -23.068 10.078 0.868 -1.001 H2 8J8 35 8J8 H3 H3 H 0 1 N N N 0.071 61.457 -22.918 9.959 3.102 0.024 H3 8J8 36 8J8 H4 H4 H 0 1 N N N 0.571 60.190 -20.872 7.960 3.779 1.288 H4 8J8 37 8J8 H5 H5 H 0 1 N N N -0.964 60.278 -18.957 6.066 2.227 1.525 H5 8J8 38 8J8 H6 H6 H 0 1 N N N -1.345 62.746 -17.811 7.052 -1.846 1.403 H6 8J8 39 8J8 H7 H7 H 0 1 N N N -2.369 63.214 -15.632 5.156 -3.397 1.631 H7 8J8 40 8J8 H8 H8 H 0 1 N N N -4.712 62.628 -15.215 2.909 -2.714 0.895 H8 8J8 41 8J8 H9 H9 H 0 1 N N N -6.959 62.796 -17.311 1.840 0.517 0.363 H9 8J8 42 8J8 H10 H10 H 0 1 N N N -6.601 61.975 -15.754 2.175 -0.130 -1.261 H10 8J8 43 8J8 H11 H11 H 0 1 N N N -8.368 62.814 -15.912 -0.702 -3.165 0.326 H11 8J8 44 8J8 H12 H12 H 0 1 N N N -10.505 65.225 -14.458 -2.025 -4.648 -0.329 H12 8J8 45 8J8 H13 H13 H 0 1 N N N -9.318 63.892 -14.259 -2.353 -4.005 1.298 H13 8J8 46 8J8 H14 H14 H 0 1 N N N -9.383 64.815 -15.799 -3.619 -4.897 0.421 H14 8J8 47 8J8 H15 H15 H 0 1 N N N -16.368 61.612 -18.430 -8.730 0.878 -0.606 H15 8J8 48 8J8 H16 H16 H 0 1 N N N -13.094 62.545 -15.772 -4.186 0.129 -2.242 H16 8J8 49 8J8 H17 H17 H 0 1 N N N -13.530 61.101 -16.748 -4.602 -1.508 -1.679 H17 8J8 50 8J8 H18 H18 H 0 1 N N N -17.697 59.939 -21.306 -11.189 2.301 1.714 H18 8J8 51 8J8 H19 H19 H 0 1 N N N -16.856 59.489 -19.784 -10.735 2.569 0.013 H19 8J8 52 8J8 H20 H20 H 0 1 N N N -18.304 60.551 -19.730 -11.151 0.933 0.576 H20 8J8 53 8J8 H21 H21 H 0 1 N N N -14.409 63.077 -19.989 -6.519 1.799 0.890 H21 8J8 54 8J8 H22 H22 H 0 1 N N N -15.791 64.096 -19.461 -6.935 0.162 1.453 H22 8J8 55 8J8 H23 H23 H 0 1 N N N -14.556 64.422 -17.601 -6.749 -0.684 -0.870 H23 8J8 56 8J8 H24 H24 H 0 1 N N N -15.152 62.794 -17.129 -6.333 0.953 -1.433 H24 8J8 57 8J8 H25 H25 H 0 1 N N N -13.022 62.335 -18.686 -4.420 0.863 0.063 H25 8J8 58 8J8 H27 H27 H 0 1 N N N -12.496 57.832 -18.803 -1.544 3.270 -2.384 H27 8J8 59 8J8 H28 H28 H 0 1 N N N -11.075 58.746 -19.413 -0.670 2.618 -0.977 H28 8J8 60 8J8 H29 H29 H 0 1 N N N -10.933 57.757 -17.921 -0.342 1.976 -2.604 H29 8J8 61 8J8 H30 H30 H 0 1 N N N -9.335 59.138 -17.880 0.296 0.763 -1.023 H30 8J8 62 8J8 H31 H31 H 0 1 N N N -5.278 59.859 -19.453 4.179 2.185 0.338 H31 8J8 63 8J8 H32 H32 H 0 1 N N N -6.380 61.277 -19.420 5.254 1.780 -1.022 H32 8J8 64 8J8 H33 H33 H 0 1 N N N -4.953 61.273 -20.512 3.510 1.445 -1.136 H33 8J8 65 # 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 8J8 C5 C6 DOUB Y N 1 8J8 C5 C4 SING Y N 2 8J8 C6 C7 SING Y N 3 8J8 O2 C22 DOUB N N 4 8J8 C4 C3 DOUB Y N 5 8J8 C7 C8 DOUB Y N 6 8J8 C22 C23 SING N N 7 8J8 C22 N1 SING N N 8 8J8 C3 C8 SING Y N 9 8J8 C3 C2 SING N N 10 8J8 C C1 SING N N 11 8J8 N1 C21 SING N N 12 8J8 C21 C20 SING N N 13 8J8 C2 C1 DOUB Y N 14 8J8 C2 C9 SING Y N 15 8J8 C25 O3 SING N N 16 8J8 C1 C12 SING Y N 17 8J8 C20 N SING N N 18 8J8 N C19 SING N N 19 8J8 O3 C24 SING N N 20 8J8 C9 C10 DOUB Y N 21 8J8 C26 C24 DOUB Y N 22 8J8 C26 C14 SING Y N 23 8J8 C24 C18 SING Y N 24 8J8 O C14 SING N N 25 8J8 O C13 SING N N 26 8J8 C12 C13 SING N N 27 8J8 C12 C11 DOUB Y N 28 8J8 C14 C15 DOUB Y N 29 8J8 C19 C18 SING N N 30 8J8 C18 C16 DOUB Y N 31 8J8 C10 C11 SING Y N 32 8J8 C15 C16 SING Y N 33 8J8 C16 O1 SING N N 34 8J8 O1 C17 SING N N 35 8J8 C4 H1 SING N N 36 8J8 C5 H2 SING N N 37 8J8 C6 H3 SING N N 38 8J8 C7 H4 SING N N 39 8J8 C8 H5 SING N N 40 8J8 C9 H6 SING N N 41 8J8 C10 H7 SING N N 42 8J8 C11 H8 SING N N 43 8J8 C13 H9 SING N N 44 8J8 C13 H10 SING N N 45 8J8 C15 H11 SING N N 46 8J8 C17 H12 SING N N 47 8J8 C17 H13 SING N N 48 8J8 C17 H14 SING N N 49 8J8 N1 H15 SING N N 50 8J8 C19 H16 SING N N 51 8J8 C19 H17 SING N N 52 8J8 C23 H18 SING N N 53 8J8 C23 H19 SING N N 54 8J8 C23 H20 SING N N 55 8J8 C21 H21 SING N N 56 8J8 C21 H22 SING N N 57 8J8 C20 H23 SING N N 58 8J8 C20 H24 SING N N 59 8J8 N H25 SING N N 60 8J8 C25 H27 SING N N 61 8J8 C25 H28 SING N N 62 8J8 C25 H29 SING N N 63 8J8 C26 H30 SING N N 64 8J8 C H31 SING N N 65 8J8 C H32 SING N N 66 8J8 C H33 SING N N 67 # 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 8J8 InChI InChI 1.03 "InChI=1S/C27H32N2O4/c1-19-22(11-8-12-24(19)21-9-6-5-7-10-21)18-33-23-15-26(31-3)25(27(16-23)32-4)17-28-13-14-29-20(2)30/h5-12,15-16,28H,13-14,17-18H2,1-4H3,(H,29,30)" 8J8 InChIKey InChI 1.03 OYNIISWIMDFFAF-UHFFFAOYSA-N 8J8 SMILES_CANONICAL CACTVS 3.385 "COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CNCCNC(C)=O" 8J8 SMILES CACTVS 3.385 "COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CNCCNC(C)=O" 8J8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1c2ccccc2)COc3cc(c(c(c3)OC)CNCCNC(=O)C)OC" 8J8 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1c2ccccc2)COc3cc(c(c(c3)OC)CNCCNC(=O)C)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 8J8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8J8 "Create component" 2017-02-08 EBI 8J8 "Initial release" 2017-06-28 RCSB #