data_PG6 # _chem_comp.id PG6 _chem_comp.name "1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H26 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-09-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 266.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PG6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1D1J _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 PG6 C1 C1 C 0 1 N N N 37.818 33.867 77.158 1.558 0.442 -7.265 C1 PG6 1 PG6 O1 O1 O 0 1 N N N 38.950 34.299 77.920 0.417 0.308 -6.416 O1 PG6 2 PG6 C2 C2 C 0 1 N N N 38.711 35.608 78.441 0.377 1.473 -5.590 C2 PG6 3 PG6 C3 C3 C 0 1 N N N 39.461 35.788 79.779 -0.827 1.393 -4.651 C3 PG6 4 PG6 O2 O2 O 0 1 N N N 38.588 35.469 80.872 -0.714 0.230 -3.829 O2 PG6 5 PG6 C4 C4 C 0 1 N N N 39.112 36.014 82.100 -1.863 0.211 -2.979 C4 PG6 6 PG6 C5 C5 C 0 1 N N N 38.851 35.046 83.278 -1.803 -1.015 -2.068 C5 PG6 7 PG6 O3 O3 O 0 1 N N N 39.624 33.855 83.089 -0.621 -0.958 -1.268 O3 PG6 8 PG6 C6 C6 C 0 1 N N N 39.552 33.018 84.242 -0.623 -2.124 -0.443 C6 PG6 9 PG6 C7 C7 C 0 1 N N N 40.594 31.887 84.111 0.623 -2.124 0.443 C7 PG6 10 PG6 O4 O4 O 0 1 N N N 40.276 31.075 82.980 0.621 -0.957 1.268 O4 PG6 11 PG6 C8 C8 C 0 1 N N N 41.076 29.879 82.964 1.804 -1.015 2.068 C8 PG6 12 PG6 C9 C9 C 0 1 N N N 41.648 29.630 81.543 1.863 0.212 2.979 C9 PG6 13 PG6 O5 O5 O 0 1 N N N 40.592 29.613 80.582 0.714 0.230 3.829 O5 PG6 14 PG6 C10 C10 C 0 1 N N N 41.108 29.265 79.286 0.827 1.393 4.651 C10 PG6 15 PG6 C11 C11 C 0 1 N N N 40.585 30.259 78.220 -0.378 1.473 5.590 C11 PG6 16 PG6 O6 O6 O 0 1 N N N 41.637 30.563 77.292 -0.417 0.307 6.416 O6 PG6 17 PG6 C12 C12 C 0 1 N N N 41.603 31.954 76.942 -1.559 0.441 7.265 C12 PG6 18 PG6 H11 1H1 H 0 1 N N N 38.004 32.845 76.751 2.459 0.514 -6.654 H11 PG6 19 PG6 H12 2H1 H 0 1 N N N 36.872 33.918 77.746 1.630 -0.428 -7.917 H12 PG6 20 PG6 H13 3H1 H 0 1 N N N 37.549 34.594 76.357 1.457 1.342 -7.871 H13 PG6 21 PG6 H21 1H2 H 0 1 N N N 38.970 36.404 77.705 1.293 1.532 -5.001 H21 PG6 22 PG6 H22 2H2 H 0 1 N N N 37.622 35.826 78.539 0.291 2.360 -6.217 H22 PG6 23 PG6 H31 1H3 H 0 1 N N N 40.406 35.198 79.812 -0.858 2.282 -4.021 H31 PG6 24 PG6 H32 2H3 H 0 1 N N N 39.902 36.807 79.878 -1.743 1.333 -5.240 H32 PG6 25 PG6 H41 1H4 H 0 1 N N N 40.192 36.275 82.009 -1.880 1.115 -2.371 H41 PG6 26 PG6 H42 2H4 H 0 1 N N N 38.710 37.033 82.305 -2.765 0.167 -3.590 H42 PG6 27 PG6 H51 1H5 H 0 1 N N N 39.042 35.522 84.267 -2.680 -1.030 -1.420 H51 PG6 28 PG6 H52 2H5 H 0 1 N N N 37.765 34.829 83.415 -1.787 -1.920 -2.676 H52 PG6 29 PG6 H61 1H6 H 0 1 N N N 39.666 33.592 85.190 -1.514 -2.124 0.183 H61 PG6 30 PG6 H62 2H6 H 0 1 N N N 38.522 32.627 84.418 -0.621 -3.014 -1.072 H62 PG6 31 PG6 H71 1H7 H 0 1 N N N 41.637 32.278 84.068 0.622 -3.014 1.072 H71 PG6 32 PG6 H72 2H7 H 0 1 N N N 40.685 31.288 85.047 1.515 -2.124 -0.183 H72 PG6 33 PG6 H81 1H8 H 0 1 N N N 41.879 29.906 83.736 1.787 -1.919 2.676 H81 PG6 34 PG6 H82 2H8 H 0 1 N N N 40.511 28.996 83.344 2.680 -1.029 1.420 H82 PG6 35 PG6 H91 1H9 H 0 1 N N N 42.440 30.368 81.277 2.765 0.168 3.590 H91 PG6 36 PG6 H92 2H9 H 0 1 N N N 42.265 28.702 81.499 1.880 1.116 2.371 H92 PG6 37 PG6 H101 1H10 H 0 0 N N N 42.221 29.198 79.284 1.742 1.334 5.240 H101 PG6 38 PG6 H102 2H10 H 0 0 N N N 40.880 28.207 79.016 0.857 2.282 4.021 H102 PG6 39 PG6 H111 1H11 H 0 0 N N N 39.667 29.884 77.709 -0.292 2.360 6.217 H111 PG6 40 PG6 H112 2H11 H 0 0 N N N 40.148 31.177 78.678 -1.293 1.532 5.001 H112 PG6 41 PG6 H121 1H12 H 0 0 N N N 42.420 32.190 76.221 -1.630 -0.429 7.917 H121 PG6 42 PG6 H122 2H12 H 0 0 N N N 40.603 32.261 76.554 -1.457 1.341 7.871 H122 PG6 43 PG6 H123 3H12 H 0 0 N N N 41.639 32.610 77.842 -2.459 0.513 6.654 H123 PG6 44 # 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 PG6 C1 O1 SING N N 1 PG6 C1 H11 SING N N 2 PG6 C1 H12 SING N N 3 PG6 C1 H13 SING N N 4 PG6 O1 C2 SING N N 5 PG6 C2 C3 SING N N 6 PG6 C2 H21 SING N N 7 PG6 C2 H22 SING N N 8 PG6 C3 O2 SING N N 9 PG6 C3 H31 SING N N 10 PG6 C3 H32 SING N N 11 PG6 O2 C4 SING N N 12 PG6 C4 C5 SING N N 13 PG6 C4 H41 SING N N 14 PG6 C4 H42 SING N N 15 PG6 C5 O3 SING N N 16 PG6 C5 H51 SING N N 17 PG6 C5 H52 SING N N 18 PG6 O3 C6 SING N N 19 PG6 C6 C7 SING N N 20 PG6 C6 H61 SING N N 21 PG6 C6 H62 SING N N 22 PG6 C7 O4 SING N N 23 PG6 C7 H71 SING N N 24 PG6 C7 H72 SING N N 25 PG6 O4 C8 SING N N 26 PG6 C8 C9 SING N N 27 PG6 C8 H81 SING N N 28 PG6 C8 H82 SING N N 29 PG6 C9 O5 SING N N 30 PG6 C9 H91 SING N N 31 PG6 C9 H92 SING N N 32 PG6 O5 C10 SING N N 33 PG6 C10 C11 SING N N 34 PG6 C10 H101 SING N N 35 PG6 C10 H102 SING N N 36 PG6 C11 O6 SING N N 37 PG6 C11 H111 SING N N 38 PG6 C11 H112 SING N N 39 PG6 O6 C12 SING N N 40 PG6 C12 H121 SING N N 41 PG6 C12 H122 SING N N 42 PG6 C12 H123 SING N N 43 # 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 PG6 SMILES ACDLabs 10.04 "O(CCOC)CCOCCOCCOCCOC" PG6 SMILES_CANONICAL CACTVS 3.341 COCCOCCOCCOCCOCCOC PG6 SMILES CACTVS 3.341 COCCOCCOCCOCCOCCOC PG6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCOCCOC PG6 SMILES "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCOCCOC PG6 InChI InChI 1.03 InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3 PG6 InChIKey InChI 1.03 DMDPGPKXQDIQQG-UHFFFAOYSA-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 PG6 "SYSTEMATIC NAME" ACDLabs 10.04 2,5,8,11,14,17-hexaoxaoctadecane PG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-methoxy-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PG6 "Create component" 1999-09-21 RCSB PG6 "Modify descriptor" 2011-06-04 RCSB #