data_5K5 # _chem_comp.id 5K5 _chem_comp.name "4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-06 _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 334.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5K5 _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 5DXS _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 5K5 C01 C1 C 0 1 N N N 1.071 10.446 -21.723 1.731 -0.355 -0.791 C01 5K5 1 5K5 C02 C2 C 0 1 N N R 0.677 9.599 -20.513 2.865 0.222 0.065 C02 5K5 2 5K5 C03 C3 C 0 1 N N N 0.005 8.294 -20.987 4.147 -0.561 -0.229 C03 5K5 3 5K5 C04 C4 C 0 1 N N N 0.357 7.058 -20.140 5.302 0.009 0.594 C04 5K5 4 5K5 C05 C5 C 0 1 N N N 0.533 7.433 -18.665 5.512 1.477 0.218 C05 5K5 5 5K5 C06 C6 C 0 1 N N N 1.664 8.450 -18.476 4.238 2.263 0.527 C06 5K5 6 5K5 C07 C7 C 0 1 N N R 1.942 9.350 -19.689 3.070 1.697 -0.285 C07 5K5 7 5K5 C08 C8 C 0 1 N N N 2.552 10.677 -19.227 1.806 2.492 0.052 C08 5K5 8 5K5 C09 C9 C 0 1 N N N 2.031 11.914 -20.003 0.642 1.999 -0.813 C09 5K5 9 5K5 C10 C10 C 0 1 N N N 1.596 11.700 -21.334 0.501 0.506 -0.615 C10 5K5 10 5K5 C11 C11 C 0 1 N N N 2.131 12.546 -22.330 -0.679 -0.038 -0.293 C11 5K5 11 5K5 C12 C12 C 0 1 Y N N 3.494 12.884 -22.286 -1.872 0.827 -0.125 C12 5K5 12 5K5 C13 C13 C 0 1 Y N N 4.475 11.874 -22.434 -1.915 1.767 0.903 C13 5K5 13 5K5 C14 C14 C 0 1 Y N N 5.843 12.217 -22.389 -3.026 2.570 1.056 C14 5K5 14 5K5 C15 C15 C 0 1 Y N N 6.211 13.558 -22.203 -4.101 2.442 0.187 C15 5K5 15 5K5 O01 O1 O 0 1 N N N 7.533 13.890 -22.162 -5.194 3.234 0.340 O01 5K5 16 5K5 C16 C16 C 0 1 Y N N 5.243 14.577 -22.056 -4.062 1.506 -0.838 C16 5K5 17 5K5 C17 C17 C 0 1 Y N N 3.881 14.237 -22.099 -2.952 0.704 -0.999 C17 5K5 18 5K5 C18 C18 C 0 1 Y N N 1.406 12.840 -23.511 -0.793 -1.504 -0.104 C18 5K5 19 5K5 C19 C19 C 0 1 Y N N 0.020 13.154 -23.439 -1.109 -2.024 1.151 C19 5K5 20 5K5 C20 C20 C 0 1 Y N N -0.687 13.445 -24.621 -1.214 -3.388 1.324 C20 5K5 21 5K5 C21 C21 C 0 1 Y N N 0.001 13.431 -25.855 -1.007 -4.243 0.250 C21 5K5 22 5K5 O02 O2 O 0 1 N N N -0.684 13.716 -26.992 -1.112 -5.586 0.423 O02 5K5 23 5K5 C22 C22 C 0 1 Y N N 1.375 13.128 -25.933 -0.693 -3.728 -1.001 C22 5K5 24 5K5 C23 C23 C 0 1 Y N N 2.078 12.832 -24.753 -0.591 -2.365 -1.181 C23 5K5 25 5K5 H1 H1 H 0 1 N N N 0.181 10.610 -22.348 2.029 -0.356 -1.840 H1 5K5 26 5K5 H2 H2 H 0 1 N N N 1.833 9.905 -22.304 1.513 -1.373 -0.470 H2 5K5 27 5K5 H3 H3 H 0 1 N N N -0.041 10.164 -19.901 2.609 0.130 1.120 H3 5K5 28 5K5 H4 H4 H 0 1 N N N -1.085 8.436 -20.953 3.999 -1.609 0.031 H4 5K5 29 5K5 H5 H5 H 0 1 N N N 0.318 8.102 -22.024 4.385 -0.483 -1.290 H5 5K5 30 5K5 H6 H6 H 0 1 N N N -0.453 6.319 -20.229 5.064 -0.065 1.655 H6 5K5 31 5K5 H7 H7 H 0 1 N N N 1.295 6.621 -20.514 6.212 -0.555 0.384 H7 5K5 32 5K5 H8 H8 H 0 1 N N N -0.406 7.869 -18.292 6.341 1.886 0.796 H8 5K5 33 5K5 H9 H9 H 0 1 N N N 0.769 6.525 -18.091 5.737 1.552 -0.846 H9 5K5 34 5K5 H10 H10 H 0 1 N N N 2.586 7.895 -18.245 4.012 2.184 1.590 H10 5K5 35 5K5 H11 H11 H 0 1 N N N 1.402 9.096 -17.625 4.386 3.311 0.265 H11 5K5 36 5K5 H12 H12 H 0 1 N N N 2.675 8.841 -20.332 3.286 1.792 -1.349 H12 5K5 37 5K5 H13 H13 H 0 1 N N N 3.643 10.621 -19.358 1.560 2.353 1.105 H13 5K5 38 5K5 H14 H14 H 0 1 N N N 2.317 10.813 -18.161 1.979 3.550 -0.143 H14 5K5 39 5K5 H15 H15 H 0 1 N N N 2.845 12.653 -20.034 -0.278 2.498 -0.509 H15 5K5 40 5K5 H16 H16 H 0 1 N N N 1.182 12.327 -19.438 0.847 2.214 -1.862 H16 5K5 41 5K5 H19 H19 H 0 1 N N N 4.178 10.846 -22.581 -1.079 1.867 1.579 H19 5K5 42 5K5 H20 H20 H 0 1 N N N 6.600 11.454 -22.497 -3.059 3.299 1.852 H20 5K5 43 5K5 H21 H21 H 0 1 N N N 7.621 14.827 -22.031 -5.149 4.065 -0.151 H21 5K5 44 5K5 H22 H22 H 0 1 N N N 5.547 15.603 -21.913 -4.900 1.408 -1.512 H22 5K5 45 5K5 H23 H23 H 0 1 N N N 3.129 15.004 -21.990 -2.920 -0.020 -1.800 H23 5K5 46 5K5 H24 H24 H 0 1 N N N -0.486 13.169 -22.485 -1.269 -1.359 1.987 H24 5K5 47 5K5 H25 H25 H 0 1 N N N -1.741 13.676 -24.585 -1.459 -3.791 2.295 H25 5K5 48 5K5 H26 H26 H 0 1 N N N -1.592 13.898 -26.778 -2.002 -5.934 0.274 H26 5K5 49 5K5 H27 H27 H 0 1 N N N 1.881 13.123 -26.887 -0.532 -4.396 -1.834 H27 5K5 50 5K5 H28 H28 H 0 1 N N N 3.132 12.599 -24.796 -0.347 -1.965 -2.154 H28 5K5 51 # 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 5K5 O02 C21 SING N N 1 5K5 C22 C21 DOUB Y N 2 5K5 C22 C23 SING Y N 3 5K5 C21 C20 SING Y N 4 5K5 C23 C18 DOUB Y N 5 5K5 C20 C19 DOUB Y N 6 5K5 C18 C19 SING Y N 7 5K5 C18 C11 SING N N 8 5K5 C13 C14 DOUB Y N 9 5K5 C13 C12 SING Y N 10 5K5 C14 C15 SING Y N 11 5K5 C11 C12 SING N N 12 5K5 C11 C10 DOUB N N 13 5K5 C12 C17 DOUB Y N 14 5K5 C15 O01 SING N N 15 5K5 C15 C16 DOUB Y N 16 5K5 C17 C16 SING Y N 17 5K5 C01 C10 SING N N 18 5K5 C01 C02 SING N N 19 5K5 C10 C09 SING N N 20 5K5 C03 C02 SING N N 21 5K5 C03 C04 SING N N 22 5K5 C02 C07 SING N N 23 5K5 C04 C05 SING N N 24 5K5 C09 C08 SING N N 25 5K5 C07 C08 SING N N 26 5K5 C07 C06 SING N N 27 5K5 C05 C06 SING N N 28 5K5 C01 H1 SING N N 29 5K5 C01 H2 SING N N 30 5K5 C02 H3 SING N N 31 5K5 C03 H4 SING N N 32 5K5 C03 H5 SING N N 33 5K5 C04 H6 SING N N 34 5K5 C04 H7 SING N N 35 5K5 C05 H8 SING N N 36 5K5 C05 H9 SING N N 37 5K5 C06 H10 SING N N 38 5K5 C06 H11 SING N N 39 5K5 C07 H12 SING N N 40 5K5 C08 H13 SING N N 41 5K5 C08 H14 SING N N 42 5K5 C09 H15 SING N N 43 5K5 C09 H16 SING N N 44 5K5 C13 H19 SING N N 45 5K5 C14 H20 SING N N 46 5K5 O01 H21 SING N N 47 5K5 C16 H22 SING N N 48 5K5 C17 H23 SING N N 49 5K5 C19 H24 SING N N 50 5K5 C20 H25 SING N N 51 5K5 O02 H26 SING N N 52 5K5 C22 H27 SING N N 53 5K5 C23 H28 SING N N 54 # 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 5K5 SMILES ACDLabs 12.01 "C1/C(CCC2C1CCCC2)=C(/c3ccc(cc3)O)c4ccc(O)cc4" 5K5 InChI InChI 1.03 "InChI=1S/C23H26O2/c24-21-11-7-17(8-12-21)23(18-9-13-22(25)14-10-18)20-6-5-16-3-1-2-4-19(16)15-20/h7-14,16,19,24-25H,1-6,15H2/t16-,19-/m1/s1" 5K5 InChIKey InChI 1.03 WEMBKOCKJAUOFA-VQIMIIECSA-N 5K5 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C(=C2CC[C@H]3CCCC[C@@H]3C2)c4ccc(O)cc4" 5K5 SMILES CACTVS 3.385 "Oc1ccc(cc1)C(=C2CC[CH]3CCCC[CH]3C2)c4ccc(O)cc4" 5K5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=C2CC[C@H]3CCCC[C@@H]3C2)c4ccc(cc4)O)O" 5K5 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=C2CCC3CCCCC3C2)c4ccc(cc4)O)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 5K5 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol" 5K5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]-(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 5K5 "Create component" 2015-10-06 RCSB 5K5 "Initial release" 2016-05-04 RCSB #