data_P5G # _chem_comp.id P5G _chem_comp.name "4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-31 _chem_comp.pdbx_modified_date 2019-12-20 _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 344.402 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P5G _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 6PYB _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 P5G C4 C1 C 0 1 Y N N 14.748 31.541 -2.255 -2.845 -0.749 0.242 C4 P5G 1 P5G C5 C2 C 0 1 N N N 15.256 30.432 -2.952 -1.415 -0.524 0.662 C5 P5G 2 P5G C6 C3 C 0 1 N N R 14.679 30.321 -4.380 -0.726 0.395 -0.349 C6 P5G 3 P5G C7 C4 C 0 1 N N N 15.306 29.114 -5.090 -1.315 1.821 -0.273 C7 P5G 4 P5G C8 C5 C 0 1 N N N 13.347 28.442 -3.948 0.901 2.098 0.272 C8 P5G 5 P5G C10 C6 C 0 1 N N N 12.592 29.933 -5.843 1.659 0.150 -1.148 C10 P5G 6 P5G C13 C7 C 0 1 Y N N 10.315 32.838 -5.916 5.146 1.462 -0.535 C13 P5G 7 P5G C15 C8 C 0 1 Y N N 12.414 33.462 -6.927 5.040 -0.812 0.237 C15 P5G 8 P5G C17 C9 C 0 1 Y N N 12.915 32.180 -6.704 3.711 -0.878 -0.152 C17 P5G 9 P5G C20 C10 C 0 1 Y N N 13.745 33.691 -0.801 -5.470 -1.169 -0.532 C20 P5G 10 P5G C1 C11 C 0 1 N N N 13.499 34.981 -4.142 -5.735 1.787 1.624 C1 P5G 11 P5G C11 C12 C 0 1 Y N N 12.108 31.226 -6.083 3.103 0.224 -0.725 C11 P5G 12 P5G C12 C13 C 0 1 Y N N 10.813 31.560 -5.695 3.821 1.389 -0.921 C12 P5G 13 P5G C14 C14 C 0 1 Y N N 11.125 33.783 -6.528 5.760 0.363 0.045 C14 P5G 14 P5G C16 C15 C 0 1 N N N 14.485 34.170 -7.770 4.840 -3.068 0.962 C16 P5G 15 P5G C18 C16 C 0 1 Y N N 14.591 31.446 -0.876 -3.161 -1.808 -0.589 C18 P5G 16 P5G C19 C17 C 0 1 Y N N 14.088 32.517 -0.146 -4.471 -2.020 -0.976 C19 P5G 17 P5G C2 C18 C 0 1 Y N N 13.899 33.800 -2.171 -5.154 -0.110 0.313 C2 P5G 18 P5G C3 C19 C 0 1 Y N N 14.402 32.729 -2.900 -3.838 0.100 0.693 C3 P5G 19 P5G C9 C20 C 0 1 N N R 13.212 29.895 -4.428 0.764 0.581 0.016 C9 P5G 20 P5G O1 O1 O 0 1 N N N 13.532 34.996 -2.715 -6.133 0.721 0.760 O1 P5G 21 P5G O2 O2 O 0 1 N N N 14.633 27.964 -4.483 -0.185 2.698 -0.474 O2 P5G 22 P5G O3 O3 O 0 1 N N N 10.707 35.055 -6.777 7.064 0.433 0.424 O3 P5G 23 P5G O4 O4 O 0 1 N N N 13.112 34.478 -7.515 5.639 -1.894 0.801 O4 P5G 24 P5G O5 O5 O 0 1 N N N 13.249 34.779 -0.154 -6.760 -1.376 -0.913 O5 P5G 25 P5G H52 H1 H 0 1 N N N 15.001 29.518 -2.396 -1.395 -0.060 1.648 H52 P5G 26 P5G H51 H2 H 0 1 N N N 16.350 30.527 -3.019 -0.892 -1.480 0.699 H51 P5G 27 P5G H6 H3 H 0 1 N N N 14.845 31.248 -4.948 -0.825 -0.005 -1.358 H6 P5G 28 P5G H72 H4 H 0 1 N N N 16.390 29.073 -4.910 -2.054 1.969 -1.060 H72 P5G 29 P5G H71 H5 H 0 1 N N N 15.115 29.153 -6.173 -1.761 1.996 0.706 H71 P5G 30 P5G H81 H6 H 0 1 N N N 12.519 27.831 -4.337 0.797 2.315 1.335 H81 P5G 31 P5G H82 H7 H 0 1 N N N 13.349 28.400 -2.849 1.862 2.459 -0.095 H82 P5G 32 P5G H9L H8 H 0 1 N N N 11.765 29.210 -5.905 1.495 0.813 -1.997 H9L P5G 33 P5G H10 H9 H 0 1 N N N 13.358 29.679 -6.590 1.416 -0.873 -1.433 H10 P5G 34 P5G H9N H10 H 0 1 N N N 9.310 33.093 -5.615 5.705 2.373 -0.690 H9N P5G 35 P5G H17 H11 H 0 1 N N N 13.920 31.927 -7.009 3.150 -1.788 -0.003 H17 P5G 36 P5G H12 H12 H 0 1 N N N 13.197 35.972 -4.513 -5.021 2.428 1.105 H12 P5G 37 P5G H13 H13 H 0 1 N N N 14.498 34.734 -4.529 -6.610 2.373 1.906 H13 P5G 38 P5G H11 H14 H 0 1 N N N 12.776 34.226 -4.484 -5.270 1.375 2.519 H11 P5G 39 P5G H9M H15 H 0 1 N N N 10.190 30.818 -5.218 3.345 2.245 -1.377 H9M P5G 40 P5G H16 H16 H 0 1 N N N 14.974 35.035 -8.242 3.986 -2.841 1.600 H16 P5G 41 P5G H9O H17 H 0 1 N N N 14.990 33.936 -6.821 4.486 -3.403 -0.013 H9O P5G 42 P5G H9P H18 H 0 1 N N N 14.547 33.302 -8.443 5.438 -3.854 1.422 H9P P5G 43 P5G H18 H19 H 0 1 N N N 14.862 30.532 -0.368 -2.382 -2.472 -0.935 H18 P5G 44 P5G H19 H20 H 0 1 N N N 13.965 32.436 0.924 -4.715 -2.848 -1.625 H19 P5G 45 P5G H31 H21 H 0 1 N N N 14.526 32.817 -3.969 -3.589 0.926 1.342 H31 P5G 46 P5G H9 H22 H 0 1 N N N 12.608 30.485 -3.723 1.010 0.016 0.915 H9 P5G 47 P5G H32 H23 H 0 1 N N N 9.816 35.163 -6.464 7.689 0.170 -0.265 H32 P5G 48 P5G H53 H24 H 0 1 N N N 13.186 34.594 0.776 -7.258 -1.952 -0.318 H53 P5G 49 # # 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 P5G C16 O4 SING N N 1 P5G O4 C15 SING N N 2 P5G C15 C17 DOUB Y N 3 P5G C15 C14 SING Y N 4 P5G O3 C14 SING N N 5 P5G C17 C11 SING Y N 6 P5G C14 C13 DOUB Y N 7 P5G C11 C10 SING N N 8 P5G C11 C12 DOUB Y N 9 P5G C13 C12 SING Y N 10 P5G C10 C9 SING N N 11 P5G C7 O2 SING N N 12 P5G C7 C6 SING N N 13 P5G O2 C8 SING N N 14 P5G C9 C6 SING N N 15 P5G C9 C8 SING N N 16 P5G C6 C5 SING N N 17 P5G C1 O1 SING N N 18 P5G C5 C4 SING N N 19 P5G C3 C4 DOUB Y N 20 P5G C3 C2 SING Y N 21 P5G O1 C2 SING N N 22 P5G C4 C18 SING Y N 23 P5G C2 C20 DOUB Y N 24 P5G C18 C19 DOUB Y N 25 P5G C20 O5 SING N N 26 P5G C20 C19 SING Y N 27 P5G C5 H52 SING N N 28 P5G C5 H51 SING N N 29 P5G C6 H6 SING N N 30 P5G C7 H72 SING N N 31 P5G C7 H71 SING N N 32 P5G C8 H81 SING N N 33 P5G C8 H82 SING N N 34 P5G C10 H9L SING N N 35 P5G C10 H10 SING N N 36 P5G C13 H9N SING N N 37 P5G C17 H17 SING N N 38 P5G C1 H12 SING N N 39 P5G C1 H13 SING N N 40 P5G C1 H11 SING N N 41 P5G C12 H9M SING N N 42 P5G C16 H16 SING N N 43 P5G C16 H9O SING N N 44 P5G C16 H9P SING N N 45 P5G C18 H18 SING N N 46 P5G C19 H19 SING N N 47 P5G C3 H31 SING N N 48 P5G C9 H9 SING N N 49 P5G O3 H32 SING N N 50 P5G O5 H53 SING N N 51 # # 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 P5G SMILES ACDLabs 12.01 "c1(ccc(O)c(c1)OC)CC2COCC2Cc3cc(c(cc3)O)OC" P5G InChI InChI 1.03 "InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1" P5G InChIKey InChI 1.03 ROGUIJKVZZROIQ-HOTGVXAUSA-N P5G SMILES_CANONICAL CACTVS 3.385 "COc1cc(C[C@H]2COC[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O" P5G SMILES CACTVS 3.385 "COc1cc(C[CH]2COC[CH]2Cc3ccc(O)c(OC)c3)ccc1O" P5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)C[C@H]2COC[C@@H]2Cc3ccc(c(c3)OC)O" P5G SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)CC2COCC2Cc3ccc(c(c3)OC)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 P5G "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol)" P5G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methoxy-4-[[(3~{R},4~{R})-4-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-3-yl]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 P5G "Create component" 2019-07-31 RCSB P5G "Initial release" 2019-12-25 RCSB ##