data_FNJ # _chem_comp.id FNJ _chem_comp.name "4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-10 _chem_comp.pdbx_modified_date 2019-03-15 _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 318.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FNJ _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 6CZN _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 FNJ CAQ C1 C 0 1 Y N N -18.361 5.626 49.801 2.524 0.537 -1.234 CAQ FNJ 1 FNJ CAR C2 C 0 1 Y N N -19.659 5.138 50.405 3.888 0.401 -1.062 CAR FNJ 2 FNJ CAS C3 C 0 1 Y N N -19.652 4.089 51.250 4.456 0.625 0.184 CAS FNJ 3 FNJ OAX O1 O 0 1 N N N -20.856 3.629 51.815 5.797 0.492 0.355 OAX FNJ 4 FNJ CAT C4 C 0 1 Y N N -18.348 3.403 51.594 3.651 0.986 1.255 CAT FNJ 5 FNJ CAU C5 C 0 1 Y N N -17.190 3.840 51.058 2.287 1.121 1.078 CAU FNJ 6 FNJ CAP C6 C 0 1 Y N N -17.199 5.014 50.102 1.725 0.897 -0.165 CAP FNJ 7 FNJ CAI C7 C 0 1 N N R -15.911 5.528 49.495 0.237 1.046 -0.355 CAI FNJ 8 FNJ CAV C8 C 0 1 N N N -15.939 7.030 49.334 -0.180 2.477 -0.011 CAV FNJ 9 FNJ CAW C9 C 0 1 N N N -15.560 7.647 50.657 0.454 3.447 -1.010 CAW FNJ 10 FNJ CAH C10 C 0 1 N N R -15.392 4.823 48.259 -0.495 0.066 0.565 CAH FNJ 11 FNJ CAE C11 C 0 1 Y N N -13.898 4.993 48.061 -1.983 0.215 0.375 CAE FNJ 12 FNJ CAD C12 C 0 1 Y N N -13.062 5.241 49.142 -2.526 0.150 -0.895 CAD FNJ 13 FNJ CAC C13 C 0 1 Y N N -11.698 5.398 48.947 -3.889 0.287 -1.072 CAC FNJ 14 FNJ CAB C14 C 0 1 Y N N -11.166 5.303 47.670 -4.713 0.489 0.026 CAB FNJ 15 FNJ OAG O2 O 0 1 N N N -9.782 5.459 47.468 -6.055 0.623 -0.146 OAG FNJ 16 FNJ CAA C15 C 0 1 Y N N -11.998 5.054 46.591 -4.166 0.553 1.299 CAA FNJ 17 FNJ CAF C16 C 0 1 Y N N -13.361 4.899 46.786 -2.802 0.411 1.471 CAF FNJ 18 FNJ CAJ C17 C 0 1 Y N N -15.777 3.365 48.123 -0.084 -1.344 0.226 CAJ FNJ 19 FNJ CAK C18 C 0 1 Y N N -16.947 3.021 47.464 -0.157 -1.790 -1.080 CAK FNJ 20 FNJ CAL C19 C 0 1 Y N N -17.304 1.689 47.334 0.220 -3.083 -1.390 CAL FNJ 21 FNJ CAM C20 C 0 1 Y N N -16.487 0.700 47.858 0.670 -3.930 -0.394 CAM FNJ 22 FNJ CAN C21 C 0 1 Y N N -15.314 1.042 48.514 0.744 -3.483 0.912 CAN FNJ 23 FNJ CAO C22 C 0 1 Y N N -14.958 2.375 48.645 0.371 -2.188 1.221 CAO FNJ 24 FNJ H1 H1 H 0 1 N N N -18.366 6.469 49.126 2.083 0.367 -2.205 H1 FNJ 25 FNJ H2 H2 H 0 1 N N N -20.589 5.629 50.159 4.513 0.119 -1.897 H2 FNJ 26 FNJ H3 H3 H 0 1 N N N -20.677 2.889 52.383 6.296 1.305 0.201 H3 FNJ 27 FNJ H4 H4 H 0 1 N N N -18.344 2.561 52.271 4.090 1.161 2.226 H4 FNJ 28 FNJ H5 H5 H 0 1 N N N -16.259 3.354 51.310 1.661 1.402 1.912 H5 FNJ 29 FNJ H6 H6 H 0 1 N N N -15.146 5.343 50.264 -0.020 0.831 -1.392 H6 FNJ 30 FNJ H7 H7 H 0 1 N N N -15.220 7.336 48.560 -1.266 2.561 -0.063 H7 FNJ 31 FNJ H8 H8 H 0 1 N N N -16.949 7.356 49.046 0.156 2.721 0.996 H8 FNJ 32 FNJ H9 H9 H 0 1 N N N -15.572 8.743 50.568 0.157 4.467 -0.765 H9 FNJ 33 FNJ H10 H10 H 0 1 N N N -16.280 7.334 51.427 1.540 3.363 -0.959 H10 FNJ 34 FNJ H11 H11 H 0 1 N N N -14.551 7.314 50.941 0.118 3.202 -2.018 H11 FNJ 35 FNJ H12 H12 H 0 1 N N N -15.863 5.334 47.407 -0.238 0.281 1.602 H12 FNJ 36 FNJ H13 H13 H 0 1 N N N -13.475 5.312 50.137 -1.884 -0.007 -1.749 H13 FNJ 37 FNJ H14 H14 H 0 1 N N N -11.051 5.594 49.789 -4.313 0.236 -2.064 H14 FNJ 38 FNJ H15 H15 H 0 1 N N N -9.356 5.623 48.301 -6.541 -0.212 -0.109 H15 FNJ 39 FNJ H16 H16 H 0 1 N N N -11.584 4.981 45.596 -4.805 0.706 2.155 H16 FNJ 40 FNJ H17 H17 H 0 1 N N N -14.007 4.704 45.943 -2.375 0.460 2.462 H17 FNJ 41 FNJ H18 H18 H 0 1 N N N -17.581 3.792 47.052 -0.508 -1.129 -1.858 H18 FNJ 42 FNJ H19 H19 H 0 1 N N N -18.218 1.422 46.825 0.162 -3.432 -2.411 H19 FNJ 43 FNJ H20 H20 H 0 1 N N N -16.764 -0.339 47.755 0.964 -4.941 -0.637 H20 FNJ 44 FNJ H21 H21 H 0 1 N N N -14.678 0.270 48.922 1.095 -4.145 1.690 H21 FNJ 45 FNJ H22 H22 H 0 1 N N N -14.043 2.643 49.153 0.433 -1.838 2.241 H22 FNJ 46 # # 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 FNJ CAA CAF DOUB Y N 1 FNJ CAA CAB SING Y N 2 FNJ CAF CAE SING Y N 3 FNJ CAL CAK DOUB Y N 4 FNJ CAL CAM SING Y N 5 FNJ CAK CAJ SING Y N 6 FNJ OAG CAB SING N N 7 FNJ CAB CAC DOUB Y N 8 FNJ CAM CAN DOUB Y N 9 FNJ CAE CAH SING N N 10 FNJ CAE CAD DOUB Y N 11 FNJ CAJ CAH SING N N 12 FNJ CAJ CAO DOUB Y N 13 FNJ CAH CAI SING N N 14 FNJ CAN CAO SING Y N 15 FNJ CAC CAD SING Y N 16 FNJ CAV CAI SING N N 17 FNJ CAV CAW SING N N 18 FNJ CAI CAP SING N N 19 FNJ CAQ CAP DOUB Y N 20 FNJ CAQ CAR SING Y N 21 FNJ CAP CAU SING Y N 22 FNJ CAR CAS DOUB Y N 23 FNJ CAU CAT DOUB Y N 24 FNJ CAS CAT SING Y N 25 FNJ CAS OAX SING N N 26 FNJ CAQ H1 SING N N 27 FNJ CAR H2 SING N N 28 FNJ OAX H3 SING N N 29 FNJ CAT H4 SING N N 30 FNJ CAU H5 SING N N 31 FNJ CAI H6 SING N N 32 FNJ CAV H7 SING N N 33 FNJ CAV H8 SING N N 34 FNJ CAW H9 SING N N 35 FNJ CAW H10 SING N N 36 FNJ CAW H11 SING N N 37 FNJ CAH H12 SING N N 38 FNJ CAD H13 SING N N 39 FNJ CAC H14 SING N N 40 FNJ OAG H15 SING N N 41 FNJ CAA H16 SING N N 42 FNJ CAF H17 SING N N 43 FNJ CAK H18 SING N N 44 FNJ CAL H19 SING N N 45 FNJ CAM H20 SING N N 46 FNJ CAN H21 SING N N 47 FNJ CAO H22 SING N N 48 # # 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 FNJ SMILES ACDLabs 12.01 "c1c(ccc(c1)O)C(CC)C(c2ccc(O)cc2)c3ccccc3" FNJ InChI InChI 1.03 "InChI=1S/C22H22O2/c1-2-21(16-8-12-19(23)13-9-16)22(17-6-4-3-5-7-17)18-10-14-20(24)15-11-18/h3-15,21-24H,2H2,1H3/t21-,22+/m0/s1" FNJ InChIKey InChI 1.03 KTDYSTOLKGILFR-FCHUYYIVSA-N FNJ SMILES_CANONICAL CACTVS 3.385 "CC[C@H]([C@H](c1ccccc1)c2ccc(O)cc2)c3ccc(O)cc3" FNJ SMILES CACTVS 3.385 "CC[CH]([CH](c1ccccc1)c2ccc(O)cc2)c3ccc(O)cc3" FNJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H](c1ccc(cc1)O)[C@H](c2ccccc2)c3ccc(cc3)O" FNJ SMILES "OpenEye OEToolkits" 2.0.6 "CCC(c1ccc(cc1)O)C(c2ccccc2)c3ccc(cc3)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 FNJ "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol" FNJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(1~{R},2~{R})-1-(4-hydroxyphenyl)-1-phenyl-butan-2-yl]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 FNJ "Create component" 2018-04-10 RCSB FNJ "Initial release" 2019-03-20 RCSB ##