data_POG # _chem_comp.id POG _chem_comp.name "(20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H44 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "POLYPROPYLENE GLYCOL; HEPTAPROPYLENE GLYCOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-09-01 _chem_comp.pdbx_modified_date 2020-05-27 _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 424.569 _chem_comp.one_letter_code ? _chem_comp.three_letter_code POG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1WOZ _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 POG OH OH O 0 1 N N N -12.962 2.685 33.272 -1.097 13.257 10.156 OH POG 1 POG C2 C2 C 0 1 N N N -12.000 3.415 32.505 -2.057 12.591 9.337 C2 POG 2 POG C1 C1 C 0 1 N N N -12.002 4.868 32.812 -2.661 11.438 10.125 C1 POG 3 POG C3 C3 C 0 1 N N N -12.307 3.207 31.104 -1.353 12.098 8.079 C3 POG 4 POG O2 O2 O 0 1 N N N -12.782 1.877 30.878 -0.786 13.209 7.402 O2 POG 5 POG C5 C5 C 0 1 N N N -13.639 1.867 29.720 -0.112 12.803 6.212 C5 POG 6 POG O1 O1 O 0 1 N N N ? ? ? 1.037 6.483 8.260 O1 POG 7 POG C4 C4 C 0 1 N N N ? ? ? -0.010 7.425 8.052 C4 POG 8 POG C6 C6 C 0 1 N N N ? ? ? -1.178 6.724 7.370 C6 POG 9 POG O3 O3 O 0 1 N N N ? ? ? -0.717 6.187 6.131 O3 POG 10 POG C7 C7 C 0 1 N N N ? ? ? -1.751 5.490 5.454 C7 POG 11 POG C8 C8 C 0 1 N N N ? ? ? -1.195 4.923 4.153 C8 POG 12 POG O4 O4 O 0 1 N N N ? ? ? -0.705 6.007 3.366 O4 POG 13 POG C9 C9 C 0 1 N N N ? ? ? -0.142 5.546 2.147 C9 POG 14 POG C10 C10 C 0 1 N N N ? ? ? 0.381 6.741 1.361 C10 POG 15 POG O5 O5 O 0 1 N N N ? ? ? 1.391 7.382 2.139 O5 POG 16 POG C11 C11 C 0 1 N N N ? ? ? 1.947 8.491 1.450 C11 POG 17 POG C12 C12 C 0 1 N N N ? ? ? 3.030 9.120 2.318 C12 POG 18 POG O6 O6 O 0 1 N N N ? ? ? 2.437 9.525 3.551 O6 POG 19 POG C13 C13 C 0 1 N N N ? ? ? 3.400 10.094 4.424 C13 POG 20 POG C14 C14 C 0 1 N N N ? ? ? 2.715 10.487 5.727 C14 POG 21 POG O7 O7 O 0 1 N N N ? ? ? 1.680 11.422 5.425 O7 POG 22 POG C15 C15 C 0 1 N N N ? ? ? 0.977 11.809 6.596 C15 POG 23 POG C16 C16 C 0 1 N N N ? ? ? 0.472 14.033 5.534 C16 POG 24 POG C17 C17 C 0 1 N N N ? ? ? 3.693 11.133 6.697 C17 POG 25 POG C18 C18 C 0 1 N N N ? ? ? 3.646 10.337 1.645 C18 POG 26 POG C19 C19 C 0 1 N N N ? ? ? -0.725 7.744 1.069 C19 POG 27 POG C20 C20 C 0 1 N N N ? ? ? -2.268 4.187 3.364 C20 POG 28 POG C21 C21 C 0 1 N N N ? ? ? -2.321 7.688 7.093 C21 POG 29 POG HOH HOH H 0 1 N N N -12.617 2.523 34.142 -1.395 13.148 11.072 HOH POG 30 POG H2 H2 H 0 1 N N N -10.995 3.047 32.759 -2.829 13.323 9.075 H2 POG 31 POG H11 1H1 H 0 1 N N N -12.002 5.013 33.902 -3.142 11.808 11.037 H11 POG 32 POG H12A 2H1 H 0 0 N N N -11.104 5.335 32.381 -3.407 10.900 9.533 H12A POG 33 POG H13 3H1 H 0 1 N N N -12.901 5.332 32.380 -1.886 10.732 10.442 H13 POG 34 POG H31 1H3 H 0 1 N N N -13.085 3.922 30.798 -0.541 11.405 8.325 H31 POG 35 POG H32 2H3 H 0 1 N N N -11.390 3.358 30.516 -2.057 11.609 7.399 H32 POG 36 POG H5 H5 H 0 1 N N N -14.535 1.934 30.355 -0.852 12.322 5.564 H5 POG 37 POG HO1 HO1 H 0 1 N N N ? ? ? 0.847 5.726 7.685 HO1 POG 38 POG H41 1H4 H 0 1 N N N ? ? ? 0.385 8.235 7.430 H41 POG 39 POG H42 2H4 H 0 1 N N N ? ? ? -0.305 7.825 9.027 H42 POG 40 POG H6 H6 H 0 1 N N N ? ? ? -1.524 5.884 7.983 H6 POG 41 POG H71 1H7 H 0 1 N N N ? ? ? -2.564 6.198 5.263 H71 POG 42 POG H72 2H7 H 0 1 N N N ? ? ? -2.108 4.691 6.111 H72 POG 43 POG H8 H8 H 0 1 N N N ? ? ? -0.349 4.260 4.361 H8 POG 44 POG H91 1H9 H 0 1 N N N ? ? ? -0.927 5.020 1.593 H91 POG 45 POG H92 2H9 H 0 1 N N N ? ? ? 0.665 4.848 2.388 H92 POG 46 POG H10 H10 H 0 1 N N N ? ? ? 0.850 6.405 0.429 H10 POG 47 POG H111 1H11 H 0 0 N N N ? ? ? 1.139 9.201 1.249 H111 POG 48 POG H112 2H11 H 0 0 N N N ? ? ? 2.361 8.130 0.504 H112 POG 49 POG H12 H12 H 0 1 N N N ? ? ? 3.803 8.380 2.554 H12 POG 50 POG H131 1H13 H 0 0 N N N ? ? ? 3.832 10.968 3.925 H131 POG 51 POG H132 2H13 H 0 0 N N N ? ? ? 4.182 9.349 4.599 H132 POG 52 POG H14 H14 H 0 1 N N N ? ? ? 2.243 9.611 6.185 H14 POG 53 POG H151 1H15 H 0 0 N N N ? ? ? 1.697 12.257 7.288 H151 POG 54 POG H152 2H15 H 0 0 N N N ? ? ? 0.547 10.909 7.047 H152 POG 55 POG H161 1H16 H 0 0 N N N ? ? ? 0.939 13.760 4.581 H161 POG 56 POG H162 2H16 H 0 0 N N N ? ? ? -0.301 14.784 5.338 H162 POG 57 POG H163 3H16 H 0 0 N N N ? ? ? 1.256 14.486 6.150 H163 POG 58 POG H171 1H17 H 0 0 N N N ? ? ? 3.180 11.430 7.618 H171 POG 59 POG H172 2H17 H 0 0 N N N ? ? ? 4.505 10.447 6.959 H172 POG 60 POG H173 3H17 H 0 0 N N N ? ? ? 4.125 12.044 6.270 H173 POG 61 POG H181 1H18 H 0 0 N N N ? ? ? 4.405 10.790 2.292 H181 POG 62 POG H182 2H18 H 0 0 N N N ? ? ? 4.116 10.070 0.693 H182 POG 63 POG H183 3H18 H 0 0 N N N ? ? ? 2.890 11.108 1.460 H183 POG 64 POG H191 1H19 H 0 0 N N N ? ? ? -0.327 8.607 0.524 H191 POG 65 POG H192 2H19 H 0 0 N N N ? ? ? -1.522 7.293 0.469 H192 POG 66 POG H193 3H19 H 0 0 N N N ? ? ? -1.159 8.131 1.997 H193 POG 67 POG H201 1H20 H 0 0 N N N ? ? ? -1.858 3.807 2.422 H201 POG 68 POG H202 2H20 H 0 0 N N N ? ? ? -2.671 3.344 3.933 H202 POG 69 POG H203 3H20 H 0 0 N N N ? ? ? -3.091 4.860 3.100 H203 POG 70 POG H211 1H21 H 0 0 N N N ? ? ? -3.142 7.173 6.582 H211 POG 71 POG H212 2H21 H 0 0 N N N ? ? ? -2.708 8.123 8.020 H212 POG 72 POG H213 3H21 H 0 0 N N N ? ? ? -1.999 8.500 6.431 H213 POG 73 # 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 POG OH C2 SING N N 1 POG OH HOH SING N N 2 POG C2 C1 SING N N 3 POG C2 C3 SING N N 4 POG C2 H2 SING N N 5 POG C1 H11 SING N N 6 POG C1 H12A SING N N 7 POG C1 H13 SING N N 8 POG C3 O2 SING N N 9 POG C3 H31 SING N N 10 POG C3 H32 SING N N 11 POG O2 C5 SING N N 12 POG C5 C15 SING N N 13 POG C5 C16 SING N N 14 POG C5 H5 SING N N 15 POG O1 C4 SING N N 16 POG O1 HO1 SING N N 17 POG C4 C6 SING N N 18 POG C4 H41 SING N N 19 POG C4 H42 SING N N 20 POG C6 O3 SING N N 21 POG C6 C21 SING N N 22 POG C6 H6 SING N N 23 POG O3 C7 SING N N 24 POG C7 C8 SING N N 25 POG C7 H71 SING N N 26 POG C7 H72 SING N N 27 POG C8 O4 SING N N 28 POG C8 C20 SING N N 29 POG C8 H8 SING N N 30 POG O4 C9 SING N N 31 POG C9 C10 SING N N 32 POG C9 H91 SING N N 33 POG C9 H92 SING N N 34 POG C10 O5 SING N N 35 POG C10 C19 SING N N 36 POG C10 H10 SING N N 37 POG O5 C11 SING N N 38 POG C11 C12 SING N N 39 POG C11 H111 SING N N 40 POG C11 H112 SING N N 41 POG C12 O6 SING N N 42 POG C12 C18 SING N N 43 POG C12 H12 SING N N 44 POG O6 C13 SING N N 45 POG C13 C14 SING N N 46 POG C13 H131 SING N N 47 POG C13 H132 SING N N 48 POG C14 O7 SING N N 49 POG C14 C17 SING N N 50 POG C14 H14 SING N N 51 POG O7 C15 SING N N 52 POG C15 H151 SING N N 53 POG C15 H152 SING N N 54 POG C16 H161 SING N N 55 POG C16 H162 SING N N 56 POG C16 H163 SING N N 57 POG C17 H171 SING N N 58 POG C17 H172 SING N N 59 POG C17 H173 SING N N 60 POG C18 H181 SING N N 61 POG C18 H182 SING N N 62 POG C18 H183 SING N N 63 POG C19 H191 SING N N 64 POG C19 H192 SING N N 65 POG C19 H193 SING N N 66 POG C20 H201 SING N N 67 POG C20 H202 SING N N 68 POG C20 H203 SING N N 69 POG C21 H211 SING N N 70 POG C21 H212 SING N N 71 POG C21 H213 SING N N 72 # 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 POG SMILES ACDLabs 10.04 "O(CC(O)C)C(COC(C)COC(C)COC(C)COC(C)COC(C)CO)C" POG SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO" POG SMILES CACTVS 3.341 "C[CH](O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO" POG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CO)OC[C@@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@@H](C)O" POG SMILES "OpenEye OEToolkits" 1.5.0 "CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O" POG InChI InChI 1.03 "InChI=1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3/t15-,16?,17?,18?,19?,20?,21?/m1/s1" POG InChIKey InChI 1.03 OWRNLGZKEZSHGO-QAWAPDBNSA-N # 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 POG "SYSTEMATIC NAME" ACDLabs 10.04 "(20R)-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxahenicosane-1,20-diol" POG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-1-[(2S)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-hydroxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site POG "Create component" 2004-09-01 RCSB POG "Modify descriptor" 2011-06-04 RCSB POG "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 POG "POLYPROPYLENE GLYCOL" ? ? 2 POG "HEPTAPROPYLENE GLYCOL" ? ? #