data_5J1 # _chem_comp.id 5J1 _chem_comp.name "4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-28 _chem_comp.pdbx_modified_date 2016-04-29 _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 322.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5J1 _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 5DXK _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 5J1 C01 C1 C 0 1 N N N 18.941 -3.052 8.096 1.635 -2.467 1.207 C01 5J1 1 5J1 C02 C2 C 0 1 N N N 17.444 -3.291 8.305 0.498 -3.422 1.545 C02 5J1 2 5J1 C03 C3 C 0 1 N N N 16.665 -3.583 7.014 -0.866 -2.835 1.206 C03 5J1 3 5J1 C04 C4 C 0 1 N N N 17.449 -4.192 5.835 -0.923 -2.264 -0.203 C04 5J1 4 5J1 C05 C5 C 0 1 N N N 17.605 -5.729 5.884 -0.792 -3.350 -1.267 C05 5J1 5 5J1 C06 C6 C 0 1 N N N 18.509 -6.258 7.004 0.584 -4.004 -1.258 C06 5J1 6 5J1 C07 C7 C 0 1 N N N 19.749 -5.379 7.233 1.714 -2.981 -1.266 C07 5J1 7 5J1 C08 C8 C 0 1 N N N 19.587 -3.865 6.955 1.525 -1.904 -0.202 C08 5J1 8 5J1 C09 C9 C 0 1 N N N 18.825 -3.550 5.667 0.174 -1.220 -0.414 C09 5J1 9 5J1 C10 C10 C 0 1 N N N 19.208 -2.598 4.753 0.001 -0.046 0.542 C10 5J1 10 5J1 C11 C11 C 0 1 Y N N 20.492 -2.133 4.778 1.098 0.960 0.305 C11 5J1 11 5J1 C12 C12 C 0 1 Y N N 18.480 -2.265 3.634 -1.337 0.604 0.302 C12 5J1 12 5J1 C13 C13 C 0 1 Y N N 19.011 -2.391 2.393 -2.201 0.817 1.360 C13 5J1 13 5J1 C14 C14 C 0 1 Y N N 18.341 -2.075 1.271 -3.426 1.418 1.143 C14 5J1 14 5J1 C15 C15 C 0 1 Y N N 17.086 -1.601 1.318 -3.789 1.807 -0.138 C15 5J1 15 5J1 C16 C16 C 0 1 Y N N 16.535 -1.461 2.532 -2.921 1.592 -1.198 C16 5J1 16 5J1 C17 C17 C 0 1 Y N N 17.218 -1.777 3.643 -1.697 0.990 -0.976 C17 5J1 17 5J1 C18 C18 C 0 1 Y N N 20.773 -0.864 5.156 1.864 1.407 1.365 C18 5J1 18 5J1 C19 C19 C 0 1 Y N N 22.029 -0.383 5.195 2.870 2.330 1.151 C19 5J1 19 5J1 C20 C20 C 0 1 Y N N 23.084 -1.147 4.859 3.111 2.807 -0.129 C20 5J1 20 5J1 C21 C21 C 0 1 Y N N 22.827 -2.409 4.486 2.340 2.356 -1.191 C21 5J1 21 5J1 C22 C22 C 0 1 Y N N 21.571 -2.878 4.448 1.339 1.430 -0.973 C22 5J1 22 5J1 O01 O1 O 0 1 N N N 24.359 -0.675 4.894 4.100 3.714 -0.342 O01 5J1 23 5J1 O02 O2 O 0 1 N N N 16.397 -1.277 0.193 -4.994 2.398 -0.354 O02 5J1 24 5J1 H1 H1 H 0 1 N N N 19.460 -3.309 9.032 1.661 -1.655 1.938 H1 5J1 25 5J1 H2 H2 H 0 1 N N N 19.087 -1.984 7.877 2.587 -3.011 1.295 H2 5J1 26 5J1 H3 H3 H 0 1 N N N 17.013 -2.393 8.772 0.641 -4.395 1.099 H3 5J1 27 5J1 H4 H4 H 0 1 N N N 17.323 -4.150 8.982 0.522 -3.586 2.642 H4 5J1 28 5J1 H5 H5 H 0 1 N N N 16.233 -2.633 6.667 -1.621 -3.631 1.294 H5 5J1 29 5J1 H6 H6 H 0 1 N N N 15.855 -4.283 7.268 -1.126 -2.066 1.937 H6 5J1 30 5J1 H7 H7 H 0 1 N N N 16.877 -3.963 4.924 -1.896 -1.766 -0.338 H7 5J1 31 5J1 H8 H8 H 0 1 N N N 16.605 -6.168 6.017 -1.555 -4.116 -1.092 H8 5J1 32 5J1 H9 H9 H 0 1 N N N 18.026 -6.059 4.923 -0.975 -2.909 -2.252 H9 5J1 33 5J1 H10 H10 H 0 1 N N N 17.927 -6.296 7.937 0.689 -4.714 -0.452 H10 5J1 34 5J1 H11 H11 H 0 1 N N N 18.841 -7.272 6.738 0.672 -4.596 -2.193 H11 5J1 35 5J1 H12 H12 H 0 1 N N N 20.550 -5.755 6.579 2.665 -3.493 -1.092 H12 5J1 36 5J1 H13 H13 H 0 1 N N N 20.050 -5.495 8.285 1.762 -2.505 -2.252 H13 5J1 37 5J1 H14 H14 H 0 1 N N N 20.603 -3.464 6.824 2.314 -1.146 -0.337 H14 5J1 38 5J1 H15 H15 H 0 1 N N N 19.248 -4.397 5.107 0.120 -0.855 -1.445 H15 5J1 39 5J1 H16 H16 H 0 1 N N N 18.814 -1.761 5.349 0.052 -0.404 1.570 H16 5J1 40 5J1 H17 H17 H 0 1 N N N 20.021 -2.763 2.301 -1.918 0.514 2.357 H17 5J1 41 5J1 H18 H18 H 0 1 N N N 18.822 -2.205 0.313 -4.100 1.585 1.970 H18 5J1 42 5J1 H19 H19 H 0 1 N N N 15.525 -1.088 2.617 -3.202 1.893 -2.197 H19 5J1 43 5J1 H20 H20 H 0 1 N N N 16.733 -1.634 4.598 -1.020 0.826 -1.801 H20 5J1 44 5J1 H21 H21 H 0 1 N N N 19.958 -0.213 5.437 1.676 1.036 2.362 H21 5J1 45 5J1 H22 H22 H 0 1 N N N 22.194 0.639 5.503 3.468 2.679 1.980 H22 5J1 46 5J1 H23 H23 H 0 1 N N N 23.645 -3.059 4.212 2.526 2.726 -2.189 H23 5J1 47 5J1 H24 H24 H 0 1 N N N 21.414 -3.901 4.139 0.739 1.079 -1.799 H24 5J1 48 5J1 H25 H25 H 0 1 N N N 24.354 0.231 5.179 4.960 3.320 -0.541 H25 5J1 49 5J1 H26 H26 H 0 1 N N N 15.533 -0.962 0.430 -4.978 3.362 -0.279 H26 5J1 50 # 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 5J1 O02 C15 SING N N 1 5J1 C14 C15 DOUB Y N 2 5J1 C14 C13 SING Y N 3 5J1 C15 C16 SING Y N 4 5J1 C13 C12 DOUB Y N 5 5J1 C16 C17 DOUB Y N 6 5J1 C12 C17 SING Y N 7 5J1 C12 C10 SING N N 8 5J1 C22 C21 DOUB Y N 9 5J1 C22 C11 SING Y N 10 5J1 C21 C20 SING Y N 11 5J1 C10 C11 SING N N 12 5J1 C10 C09 SING N N 13 5J1 C11 C18 DOUB Y N 14 5J1 C20 O01 SING N N 15 5J1 C20 C19 DOUB Y N 16 5J1 C18 C19 SING Y N 17 5J1 C09 C04 SING N N 18 5J1 C09 C08 SING N N 19 5J1 C04 C05 SING N N 20 5J1 C04 C03 SING N N 21 5J1 C05 C06 SING N N 22 5J1 C08 C07 SING N N 23 5J1 C08 C01 SING N N 24 5J1 C06 C07 SING N N 25 5J1 C03 C02 SING N N 26 5J1 C01 C02 SING N N 27 5J1 C01 H1 SING N N 28 5J1 C01 H2 SING N N 29 5J1 C02 H3 SING N N 30 5J1 C02 H4 SING N N 31 5J1 C03 H5 SING N N 32 5J1 C03 H6 SING N N 33 5J1 C04 H7 SING N N 34 5J1 C05 H8 SING N N 35 5J1 C05 H9 SING N N 36 5J1 C06 H10 SING N N 37 5J1 C06 H11 SING N N 38 5J1 C07 H12 SING N N 39 5J1 C07 H13 SING N N 40 5J1 C08 H14 SING N N 41 5J1 C09 H15 SING N N 42 5J1 C10 H16 SING N N 43 5J1 C13 H17 SING N N 44 5J1 C14 H18 SING N N 45 5J1 C16 H19 SING N N 46 5J1 C17 H20 SING N N 47 5J1 C18 H21 SING N N 48 5J1 C19 H22 SING N N 49 5J1 C21 H23 SING N N 50 5J1 C22 H24 SING N N 51 5J1 O01 H25 SING N N 52 5J1 O02 H26 SING N N 53 # 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 5J1 SMILES ACDLabs 12.01 "C1CCC2CCCC1C2C(c3ccc(O)cc3)c4ccc(cc4)O" 5J1 InChI InChI 1.03 "InChI=1S/C22H26O2/c23-19-11-7-17(8-12-19)22(18-9-13-20(24)14-10-18)21-15-3-1-4-16(21)6-2-5-15/h7-16,21-24H,1-6H2/t15-,16+,21-" 5J1 InChIKey InChI 1.03 XMGZSDUYJAXVID-VPTLXERWSA-N 5J1 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C(C2C3CCCC2CCC3)c4ccc(O)cc4" 5J1 SMILES CACTVS 3.385 "Oc1ccc(cc1)C(C2C3CCCC2CCC3)c4ccc(O)cc4" 5J1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(c2ccc(cc2)O)C3C4CCCC3CCC4)O" 5J1 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(c2ccc(cc2)O)C3C4CCCC3CCC4)O" # 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 5J1 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol" 5J1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[9-bicyclo[3.3.1]nonanyl-(4-hydroxyphenyl)methyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5J1 "Create component" 2015-09-28 RCSB 5J1 "Initial release" 2016-05-04 RCSB #