data_FYS # _chem_comp.id FYS _chem_comp.name "4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-25 _chem_comp.pdbx_modified_date 2019-04-12 _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 334.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FYS _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 6D0F _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 FYS CAB C1 C 0 1 N N N -15.012 7.721 50.693 0.213 -3.659 1.162 CAB FYS 1 FYS OAC O1 O 0 1 N N N -20.309 3.501 52.298 5.696 -1.060 -0.367 OAC FYS 2 FYS OAD O2 O 0 1 N N N -16.916 -0.593 47.644 -6.142 -0.540 0.172 OAD FYS 3 FYS CAE C2 C 0 1 Y N N -19.105 5.108 50.934 3.803 -0.801 1.050 CAE FYS 4 FYS CAF C3 C 0 1 Y N N -17.919 3.262 51.940 3.523 -1.495 -1.232 CAF FYS 5 FYS CAG C4 C 0 1 Y N N -17.112 1.798 47.398 -3.957 -0.273 1.074 CAG FYS 6 FYS CAH C5 C 0 1 Y N N -15.283 0.884 48.657 -4.260 -0.644 -1.279 CAH FYS 7 FYS CAI C6 C 0 1 Y N N -11.247 5.290 49.213 0.340 2.877 1.216 CAI FYS 8 FYS CAJ C7 C 0 1 Y N N -11.586 4.724 46.902 0.863 3.136 -1.114 CAJ FYS 9 FYS CAK C8 C 0 1 Y N N -17.911 5.556 50.366 2.435 -0.856 1.232 CAK FYS 10 FYS CAL C9 C 0 1 Y N N -16.725 3.710 51.373 2.155 -1.543 -1.047 CAL FYS 11 FYS CAM C10 C 0 1 Y N N -16.639 3.078 47.651 -2.590 -0.219 0.887 CAM FYS 12 FYS CAN C11 C 0 1 Y N N -14.810 2.166 48.910 -2.892 -0.589 -1.461 CAN FYS 13 FYS CAO C12 C 0 1 Y N N -12.617 5.168 49.446 -0.116 1.596 0.968 CAO FYS 14 FYS CAP C13 C 0 1 Y N N -12.957 4.605 47.134 0.416 1.851 -1.354 CAP FYS 15 FYS CAR C14 C 0 1 N N N -15.647 6.833 49.641 -0.375 -2.709 0.117 CAR FYS 16 FYS OAS O3 O 0 1 N N N -9.354 5.185 47.701 1.280 4.910 0.415 OAS FYS 17 FYS CAT C15 C 0 1 N N R -15.434 5.377 49.956 0.119 -1.286 0.386 CAT FYS 18 FYS CAU C16 C 0 1 N N N -15.002 4.698 48.658 -0.565 -0.317 -0.580 CAU FYS 19 FYS CAV C17 C 0 1 Y N N -19.106 3.957 51.722 4.351 -1.118 -0.184 CAV FYS 20 FYS CAW C18 C 0 1 Y N N -16.431 0.704 47.903 -4.797 -0.486 -0.010 CAW FYS 21 FYS CAX C19 C 0 1 Y N N -10.736 5.065 47.939 0.831 3.650 0.174 CAX FYS 22 FYS CAY C20 C 0 1 Y N N -16.725 4.856 50.572 1.612 -1.227 0.185 CAY FYS 23 FYS CAZ C21 C 0 1 Y N N -15.497 3.262 48.406 -2.057 -0.377 -0.379 CAZ FYS 24 FYS CBA C22 C 0 1 Y N N -13.472 4.824 48.407 -0.078 1.084 -0.315 CBA FYS 25 FYS H1 H1 H 0 1 N N N -15.184 8.776 50.435 -0.140 -4.673 0.970 H1 FYS 26 FYS H2 H2 H 0 1 N N N -15.460 7.505 51.674 1.301 -3.636 1.103 H2 FYS 27 FYS H3 H3 H 0 1 N N N -13.930 7.526 50.733 -0.105 -3.347 2.157 H3 FYS 28 FYS H4 H4 H 0 1 N N N -20.141 2.713 52.801 6.156 -1.888 -0.172 H4 FYS 29 FYS H5 H5 H 0 1 N N N -16.345 -1.233 48.054 -6.584 0.317 0.094 H5 FYS 30 FYS H6 H6 H 0 1 N N N -20.024 5.650 50.764 4.446 -0.508 1.867 H6 FYS 31 FYS H7 H7 H 0 1 N N N -17.922 2.372 52.551 3.947 -1.742 -2.194 H7 FYS 32 FYS H8 H8 H 0 1 N N N -18.007 1.656 46.810 -4.373 -0.154 2.064 H8 FYS 33 FYS H9 H9 H 0 1 N N N -14.755 0.027 49.049 -4.911 -0.809 -2.125 H9 FYS 34 FYS H10 H10 H 0 1 N N N -10.583 5.559 50.021 0.310 3.277 2.218 H10 FYS 35 FYS H11 H11 H 0 1 N N N -11.189 4.550 45.913 1.250 3.734 -1.925 H11 FYS 36 FYS H12 H12 H 0 1 N N N -17.907 6.452 49.763 2.008 -0.609 2.193 H12 FYS 37 FYS H13 H13 H 0 1 N N N -15.805 3.174 51.552 1.510 -1.828 -1.864 H13 FYS 38 FYS H14 H14 H 0 1 N N N -17.166 3.934 47.256 -1.936 -0.053 1.730 H14 FYS 39 FYS H15 H15 H 0 1 N N N -13.914 2.309 49.495 -2.473 -0.712 -2.449 H15 FYS 40 FYS H16 H16 H 0 1 N N N -13.013 5.341 50.436 -0.502 0.995 1.778 H16 FYS 41 FYS H17 H17 H 0 1 N N N -13.620 4.342 46.323 0.441 1.450 -2.357 H17 FYS 42 FYS H18 H18 H 0 1 N N N -15.197 7.058 48.663 -0.058 -3.022 -0.878 H18 FYS 43 FYS H19 H19 H 0 1 N N N -16.727 7.038 49.603 -1.463 -2.733 0.175 H19 FYS 44 FYS H20 H20 H 0 1 N N N -8.913 5.423 48.508 0.599 5.592 0.338 H20 FYS 45 FYS H21 H21 H 0 1 N N N -14.623 5.282 50.694 -0.120 -1.006 1.412 H21 FYS 46 FYS H22 H22 H 0 1 N N N -15.464 5.297 47.859 -0.325 -0.597 -1.606 H22 FYS 47 # # 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 FYS CAJ CAP DOUB Y N 1 FYS CAJ CAX SING Y N 2 FYS CAP CBA SING Y N 3 FYS CAG CAM DOUB Y N 4 FYS CAG CAW SING Y N 5 FYS OAD CAW SING N N 6 FYS CAM CAZ SING Y N 7 FYS OAS CAX SING N N 8 FYS CAW CAH DOUB Y N 9 FYS CAX CAI DOUB Y N 10 FYS CAZ CAU SING N N 11 FYS CAZ CAN DOUB Y N 12 FYS CBA CAU SING N N 13 FYS CBA CAO DOUB Y N 14 FYS CAH CAN SING Y N 15 FYS CAU CAT SING N N 16 FYS CAI CAO SING Y N 17 FYS CAR CAT SING N N 18 FYS CAR CAB SING N N 19 FYS CAT CAY SING N N 20 FYS CAK CAY DOUB Y N 21 FYS CAK CAE SING Y N 22 FYS CAY CAL SING Y N 23 FYS CAE CAV DOUB Y N 24 FYS CAL CAF DOUB Y N 25 FYS CAV CAF SING Y N 26 FYS CAV OAC SING N N 27 FYS CAB H1 SING N N 28 FYS CAB H2 SING N N 29 FYS CAB H3 SING N N 30 FYS OAC H4 SING N N 31 FYS OAD H5 SING N N 32 FYS CAE H6 SING N N 33 FYS CAF H7 SING N N 34 FYS CAG H8 SING N N 35 FYS CAH H9 SING N N 36 FYS CAI H10 SING N N 37 FYS CAJ H11 SING N N 38 FYS CAK H12 SING N N 39 FYS CAL H13 SING N N 40 FYS CAM H14 SING N N 41 FYS CAN H15 SING N N 42 FYS CAO H16 SING N N 43 FYS CAP H17 SING N N 44 FYS CAR H18 SING N N 45 FYS CAR H19 SING N N 46 FYS OAS H20 SING N N 47 FYS CAT H21 SING N N 48 FYS CAU H22 SING N N 49 # # 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 FYS SMILES ACDLabs 12.01 "CCC(c1ccc(O)cc1)C(c2ccc(O)cc2)c3ccc(cc3)O" FYS InChI InChI 1.03 "InChI=1S/C22H22O3/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14,21-25H,2H2,1H3/t21-/m0/s1" FYS InChIKey InChI 1.03 UXOAPYKBADUIAI-NRFANRHFSA-N FYS SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C(c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3" FYS SMILES CACTVS 3.385 "CC[CH](C(c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3" FYS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H](c1ccc(cc1)O)C(c2ccc(cc2)O)c3ccc(cc3)O" FYS SMILES "OpenEye OEToolkits" 2.0.6 "CCC(c1ccc(cc1)O)C(c2ccc(cc2)O)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 FYS "SYSTEMATIC NAME" ACDLabs 12.01 "4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol" FYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(2~{R})-1,1-bis(4-hydroxyphenyl)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 FYS "Create component" 2018-04-25 RCSB FYS "Initial release" 2019-04-17 RCSB ##