data_7Y9 # _chem_comp.id 7Y9 _chem_comp.name "4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H30 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2017-12-29 _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 466.571 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7Y9 _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 5X33 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7Y9 C10 C1 C 0 1 N N N 117.021 175.089 281.698 6.660 1.782 -2.294 C10 7Y9 1 7Y9 C13 C2 C 0 1 Y N N 119.673 174.528 281.574 7.474 1.673 1.162 C13 7Y9 2 7Y9 C15 C3 C 0 1 Y N N 118.258 179.706 282.323 2.988 -0.038 -2.208 C15 7Y9 3 7Y9 C17 C4 C 0 1 Y N N 117.081 179.806 283.042 2.304 -0.315 -1.033 C17 7Y9 4 7Y9 C20 C5 C 0 1 Y N N 121.963 174.839 280.912 8.706 -0.294 1.762 C20 7Y9 5 7Y9 C21 C6 C 0 1 N N N 115.457 181.430 283.666 0.466 -1.225 0.170 C21 7Y9 6 7Y9 C22 C7 C 0 1 Y N N 114.432 180.789 284.605 -0.828 -1.957 -0.075 C22 7Y9 7 7Y9 C24 C8 C 0 1 Y N N 112.123 180.678 285.243 -3.182 -1.919 -0.507 C24 7Y9 8 7Y9 C26 C9 C 0 1 N N N 110.686 181.157 285.049 -4.457 -1.145 -0.726 C26 7Y9 9 7Y9 C28 C10 C 0 1 Y N N 113.745 179.317 286.368 -2.032 -4.011 -0.325 C28 7Y9 10 7Y9 O01 O1 O 0 1 N N N 116.773 180.967 283.763 1.115 -0.973 -1.078 O01 7Y9 11 7Y9 O02 O2 O 0 1 N N N 123.293 174.404 280.907 9.555 -0.939 2.604 O02 7Y9 12 7Y9 O03 O3 O 0 1 N N N 109.852 180.041 285.029 -5.097 -0.916 0.530 O03 7Y9 13 7Y9 N04 N1 N 0 1 N N N 103.811 182.349 285.022 -10.561 2.173 1.557 N04 7Y9 14 7Y9 N05 N2 N 0 1 N N N 103.566 180.147 285.844 -10.444 2.374 -0.754 N05 7Y9 15 7Y9 C06 C11 C 0 1 N N N 117.841 176.141 280.948 6.047 1.742 -0.893 C06 7Y9 16 7Y9 C07 C12 C 0 1 Y N N 117.632 177.468 281.669 4.728 1.013 -0.942 C07 7Y9 17 7Y9 C08 C13 C 0 1 Y N N 119.312 175.700 280.928 6.983 1.023 0.044 C08 7Y9 18 7Y9 C09 C14 C 0 1 N N N 117.281 176.250 279.538 5.822 3.170 -0.394 C09 7Y9 19 7Y9 C11 C15 C 0 1 Y N N 118.522 178.535 281.634 4.199 0.626 -2.159 C11 7Y9 20 7Y9 C12 C16 C 0 1 Y N N 116.467 177.582 282.378 4.043 0.747 0.229 C12 7Y9 21 7Y9 C14 C17 C 0 1 Y N N 120.294 176.427 280.262 7.350 -0.285 -0.215 C14 7Y9 22 7Y9 C16 C18 C 0 1 Y N N 116.204 178.743 283.056 2.835 0.079 0.186 C16 7Y9 23 7Y9 C18 C19 C 0 1 Y N N 120.992 174.101 281.567 8.337 1.019 2.019 C18 7Y9 24 7Y9 C19 C20 C 0 1 Y N N 121.614 176.008 280.259 8.208 -0.945 0.643 C19 7Y9 25 7Y9 C23 C21 C 0 1 Y N N 113.125 181.194 284.448 -1.995 -1.247 -0.282 C23 7Y9 26 7Y9 C25 C22 C 0 1 Y N N 114.748 179.847 285.574 -0.846 -3.340 -0.100 C25 7Y9 27 7Y9 C27 C23 C 0 1 Y N N 112.433 179.734 286.208 -3.201 -3.301 -0.526 C27 7Y9 28 7Y9 C29 C24 C 0 1 Y N N 108.489 180.313 285.119 -6.267 -0.226 0.510 C29 7Y9 29 7Y9 C30 C25 C 0 1 Y N N 107.597 179.288 284.846 -6.789 0.215 -0.700 C30 7Y9 30 7Y9 C31 C26 C 0 1 Y N N 108.042 181.574 285.483 -6.941 0.031 1.697 C31 7Y9 31 7Y9 C32 C27 C 0 1 Y N N 105.799 180.779 285.299 -8.653 1.180 0.467 C32 7Y9 32 7Y9 C33 C28 C 0 1 Y N N 106.239 179.520 284.934 -7.976 0.915 -0.724 C33 7Y9 33 7Y9 C34 C29 C 0 1 Y N N 106.684 181.804 285.578 -8.128 0.730 1.679 C34 7Y9 34 7Y9 C35 C30 C 0 1 N N N 104.317 181.049 285.409 -9.927 1.931 0.444 C35 7Y9 35 7Y9 H1 H1 H 0 1 N N N 117.404 174.988 282.724 5.983 2.301 -2.972 H1 7Y9 36 7Y9 H2 H2 H 0 1 N N N 115.966 175.400 281.729 7.614 2.309 -2.259 H2 7Y9 37 7Y9 H3 H3 H 0 1 N N N 117.103 174.122 281.179 6.820 0.764 -2.650 H3 7Y9 38 7Y9 H4 H4 H 0 1 N N N 118.922 173.944 282.086 7.186 2.694 1.362 H4 7Y9 39 7Y9 H5 H5 H 0 1 N N N 118.959 180.527 282.299 2.577 -0.344 -3.158 H5 7Y9 40 7Y9 H6 H6 H 0 1 N N N 115.468 182.511 283.872 0.259 -0.278 0.669 H6 7Y9 41 7Y9 H7 H7 H 0 1 N N N 115.118 181.257 282.634 1.114 -1.834 0.800 H7 7Y9 42 7Y9 H8 H8 H 0 1 N N N 110.601 181.702 284.097 -4.225 -0.189 -1.196 H8 7Y9 43 7Y9 H9 H9 H 0 1 N N N 110.400 181.820 285.878 -5.122 -1.716 -1.374 H9 7Y9 44 7Y9 H10 H10 H 0 1 N N N 113.986 178.575 287.115 -2.046 -5.091 -0.344 H10 7Y9 45 7Y9 H11 H11 H 0 1 N N N 123.363 173.592 281.396 9.113 -1.413 3.321 H11 7Y9 46 7Y9 H12 H12 H 0 1 N N N 102.821 182.418 285.147 -11.397 2.665 1.542 H12 7Y9 47 7Y9 H13 H13 H 0 1 N N N 103.949 179.263 286.113 -11.280 2.867 -0.769 H13 7Y9 48 7Y9 H14 H14 H 0 1 N N N 102.583 180.310 285.923 -9.973 2.194 -1.582 H14 7Y9 49 7Y9 H15 H15 H 0 1 N N N 116.229 176.567 279.584 5.385 3.141 0.605 H15 7Y9 50 7Y9 H16 H16 H 0 1 N N N 117.862 176.991 278.969 6.775 3.697 -0.358 H16 7Y9 51 7Y9 H17 H17 H 0 1 N N N 117.348 175.271 279.040 5.145 3.690 -1.072 H17 7Y9 52 7Y9 H18 H18 H 0 1 N N N 119.433 178.449 281.061 4.733 0.842 -3.073 H18 7Y9 53 7Y9 H19 H19 H 0 1 N N N 115.762 176.764 282.403 4.453 1.061 1.177 H19 7Y9 54 7Y9 H20 H20 H 0 1 N N N 120.022 177.332 279.739 6.965 -0.790 -1.088 H20 7Y9 55 7Y9 H21 H21 H 0 1 N N N 115.285 178.827 283.617 2.303 -0.136 1.102 H21 7Y9 56 7Y9 H22 H22 H 0 1 N N N 121.263 173.188 282.075 8.723 1.528 2.890 H22 7Y9 57 7Y9 H23 H23 H 0 1 N N N 122.367 176.591 279.750 8.494 -1.967 0.440 H23 7Y9 58 7Y9 H24 H24 H 0 1 N N N 112.881 181.926 283.692 -1.981 -0.168 -0.267 H24 7Y9 59 7Y9 H25 H25 H 0 1 N N N 115.771 179.529 285.708 0.068 -3.894 0.057 H25 7Y9 60 7Y9 H26 H26 H 0 1 N N N 111.654 179.324 286.834 -4.129 -3.826 -0.698 H26 7Y9 61 7Y9 H27 H27 H 0 1 N N N 107.963 178.311 284.565 -6.265 0.010 -1.621 H27 7Y9 62 7Y9 H28 H28 H 0 1 N N N 108.747 182.366 285.689 -6.534 -0.318 2.635 H28 7Y9 63 7Y9 H29 H29 H 0 1 N N N 105.532 178.732 284.721 -8.381 1.259 -1.665 H29 7Y9 64 7Y9 H30 H30 H 0 1 N N N 106.316 182.777 285.868 -8.651 0.929 2.602 H30 7Y9 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 7Y9 C09 C06 SING N N 1 7Y9 C19 C14 DOUB Y N 2 7Y9 C19 C20 SING Y N 3 7Y9 C14 C08 SING Y N 4 7Y9 O02 C20 SING N N 5 7Y9 C20 C18 DOUB Y N 6 7Y9 C08 C06 SING N N 7 7Y9 C08 C13 DOUB Y N 8 7Y9 C06 C07 SING N N 9 7Y9 C06 C10 SING N N 10 7Y9 C18 C13 SING Y N 11 7Y9 C11 C07 DOUB Y N 12 7Y9 C11 C15 SING Y N 13 7Y9 C07 C12 SING Y N 14 7Y9 C15 C17 DOUB Y N 15 7Y9 C12 C16 DOUB Y N 16 7Y9 C17 C16 SING Y N 17 7Y9 C17 O01 SING N N 18 7Y9 C21 O01 SING N N 19 7Y9 C21 C22 SING N N 20 7Y9 C23 C22 DOUB Y N 21 7Y9 C23 C24 SING Y N 22 7Y9 C22 C25 SING Y N 23 7Y9 C30 C33 DOUB Y N 24 7Y9 C30 C29 SING Y N 25 7Y9 C33 C32 SING Y N 26 7Y9 N04 C35 DOUB N N 27 7Y9 O03 C26 SING N N 28 7Y9 O03 C29 SING N N 29 7Y9 C26 C24 SING N N 30 7Y9 C29 C31 DOUB Y N 31 7Y9 C24 C27 DOUB Y N 32 7Y9 C32 C35 SING N N 33 7Y9 C32 C34 DOUB Y N 34 7Y9 C35 N05 SING N N 35 7Y9 C31 C34 SING Y N 36 7Y9 C25 C28 DOUB Y N 37 7Y9 C27 C28 SING Y N 38 7Y9 C10 H1 SING N N 39 7Y9 C10 H2 SING N N 40 7Y9 C10 H3 SING N N 41 7Y9 C13 H4 SING N N 42 7Y9 C15 H5 SING N N 43 7Y9 C21 H6 SING N N 44 7Y9 C21 H7 SING N N 45 7Y9 C26 H8 SING N N 46 7Y9 C26 H9 SING N N 47 7Y9 C28 H10 SING N N 48 7Y9 O02 H11 SING N N 49 7Y9 N04 H12 SING N N 50 7Y9 N05 H13 SING N N 51 7Y9 N05 H14 SING N N 52 7Y9 C09 H15 SING N N 53 7Y9 C09 H16 SING N N 54 7Y9 C09 H17 SING N N 55 7Y9 C11 H18 SING N N 56 7Y9 C12 H19 SING N N 57 7Y9 C14 H20 SING N N 58 7Y9 C16 H21 SING N N 59 7Y9 C18 H22 SING N N 60 7Y9 C19 H23 SING N N 61 7Y9 C23 H24 SING N N 62 7Y9 C25 H25 SING N N 63 7Y9 C27 H26 SING N N 64 7Y9 C30 H27 SING N N 65 7Y9 C31 H28 SING N N 66 7Y9 C33 H29 SING N N 67 7Y9 C34 H30 SING N N 68 # 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 7Y9 InChI InChI 1.03 "InChI=1S/C30H30N2O3/c1-30(2,24-8-12-26(33)13-9-24)25-10-16-28(17-11-25)35-20-22-5-3-4-21(18-22)19-34-27-14-6-23(7-15-27)29(31)32/h3-18,33H,19-20H2,1-2H3,(H3,31,32)" 7Y9 InChIKey InChI 1.03 MBLJFKQACMILLC-UHFFFAOYSA-N 7Y9 SMILES_CANONICAL CACTVS 3.385 "CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2" 7Y9 SMILES CACTVS 3.385 "CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2" 7Y9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\c1ccc(cc1)OCc2cccc(c2)COc3ccc(cc3)C(C)(C)c4ccc(cc4)O)/N" 7Y9 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(c1ccc(cc1)O)c2ccc(cc2)OCc3cccc(c3)COc4ccc(cc4)C(=N)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 7Y9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7Y9 "Create component" 2017-02-09 PDBJ 7Y9 "Modify formula" 2017-04-05 PDBJ 7Y9 "Initial release" 2018-01-03 RCSB #