data_PE6 # _chem_comp.id PE6 _chem_comp.name "PHOSPHORYL-HEXAETHYLENE GLYCOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H27 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-10-26 _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 362.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PE6 _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 1G1N _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 PE6 C3 C3 C 0 1 N N N 4.101 -8.507 28.169 -0.108 1.312 -4.950 C3 PE6 1 PE6 O2 O2 O 0 1 N N N 3.240 -8.682 29.279 -0.464 0.165 -5.723 O2 PE6 2 PE6 P1 P1 P 0 1 N N N 2.014 -9.730 29.226 0.695 -0.035 -6.820 P1 PE6 3 PE6 OP1 1OP O 0 1 N N N 2.575 -11.071 28.944 1.991 -0.245 -6.135 OP1 PE6 4 PE6 OP2 2OP O 0 1 N N N 1.176 -9.524 30.428 0.356 -1.319 -7.732 OP2 PE6 5 PE6 C4 C4 C 0 1 N N N 5.134 -7.418 28.461 -1.176 1.560 -3.883 C4 PE6 6 PE6 O5 O5 O 0 1 N N N 4.482 -6.219 28.896 -1.268 0.419 -3.027 O5 PE6 7 PE6 C6 C6 C 0 1 N N N 5.432 -5.161 29.057 -2.276 0.711 -2.057 C6 PE6 8 PE6 C7 C7 C 0 1 N N N 4.759 -3.911 29.626 -2.426 -0.476 -1.104 C7 PE6 9 PE6 O8 O8 O 0 1 N N N 5.691 -2.831 29.533 -1.182 -0.715 -0.442 O8 PE6 10 PE6 C9 C9 C 0 1 N N N 5.189 -1.629 30.124 -1.386 -1.830 0.428 C9 PE6 11 PE6 C10 C10 C 0 1 N N N 6.224 -0.531 29.878 -0.086 -2.140 1.172 C10 PE6 12 PE6 O11 O11 O 0 1 N N N 5.792 0.713 30.436 0.306 -1.001 1.940 O11 PE6 13 PE6 O20 O20 O 0 1 N N N 4.375 8.298 27.933 0.173 -0.526 9.715 O20 PE6 14 PE6 C19 C19 C 0 1 N N N 3.053 7.801 28.034 -1.028 -0.140 9.046 C19 PE6 15 PE6 C18 C18 C 0 1 N N N 2.672 7.606 29.506 -0.726 1.000 8.072 C18 PE6 16 PE6 O17 O17 O 0 1 N N N 3.681 6.905 30.245 0.235 0.563 7.110 O17 PE6 17 PE6 C16 C16 C 0 1 N N N 3.881 5.565 29.782 0.474 1.667 6.235 C16 PE6 18 PE6 C15 C15 C 0 1 N N N 4.958 4.911 30.645 1.501 1.264 5.174 C15 PE6 19 PE6 O14 O14 O 0 1 N N N 5.290 3.622 30.121 0.999 0.158 4.421 O14 PE6 20 PE6 C13 C13 C 0 1 N N N 6.368 3.043 30.861 1.997 -0.168 3.453 C13 PE6 21 PE6 C12 C12 C 0 1 N N N 6.792 1.716 30.231 1.520 -1.351 2.608 C12 PE6 22 PE6 OP3 3OP O 0 1 N Y N 1.178 -9.257 27.922 0.787 1.274 -7.751 OP3 PE6 23 PE6 H31 1H3 H 0 1 N N N 4.618 -9.440 27.944 -0.037 2.183 -5.602 H31 PE6 24 PE6 H32 2H3 H 0 1 N N N 3.521 -8.203 27.296 0.854 1.141 -4.468 H32 PE6 25 PE6 HOP2 2HOP H 0 0 N N N 0.454 -10.140 30.396 1.074 -1.403 -8.374 HOP2 PE6 26 PE6 H41 1H4 H 0 1 N N N 5.817 -7.767 29.237 -2.138 1.732 -4.364 H41 PE6 27 PE6 H42 2H4 H 0 1 N N N 5.696 -7.226 27.546 -0.904 2.436 -3.293 H42 PE6 28 PE6 H61 1H6 H 0 1 N N N 6.221 -5.469 29.745 -3.224 0.893 -2.562 H61 PE6 29 PE6 H62 2H6 H 0 1 N N N 5.873 -4.920 28.089 -1.990 1.597 -1.491 H62 PE6 30 PE6 H71 1H7 H 0 1 N N N 3.862 -3.677 29.051 -2.712 -1.362 -1.671 H71 PE6 31 PE6 H72 2H7 H 0 1 N N N 4.489 -4.091 30.667 -3.195 -0.254 -0.365 H72 PE6 32 PE6 H91 1H9 H 0 1 N N N 4.240 -1.346 29.671 -1.685 -2.699 -0.157 H91 PE6 33 PE6 H92 2H9 H 0 1 N N N 5.049 -1.771 31.196 -2.168 -1.590 1.148 H92 PE6 34 PE6 H101 1H10 H 0 0 N N N 7.164 -0.837 30.340 0.696 -2.379 0.452 H101 PE6 35 PE6 H102 2H10 H 0 0 N N N 6.375 -0.420 28.803 -0.241 -2.990 1.836 H102 PE6 36 PE6 H20 H20 H 0 1 N N N 4.611 8.418 27.020 -0.060 -1.246 10.317 H20 PE6 37 PE6 H191 1H19 H 0 0 N N N 2.956 6.855 27.507 -1.426 -0.992 8.494 H191 PE6 38 PE6 H192 2H19 H 0 0 N N N 2.361 8.512 27.579 -1.762 0.192 9.780 H192 PE6 39 PE6 H181 1H18 H 0 0 N N N 2.546 8.593 29.952 -1.643 1.294 7.562 H181 PE6 40 PE6 H182 2H18 H 0 0 N N N 1.721 7.075 29.575 -0.328 1.852 8.623 H182 PE6 41 PE6 H161 1H16 H 0 0 N N N 2.954 4.994 29.855 -0.458 1.953 5.747 H161 PE6 42 PE6 H162 2H16 H 0 0 N N N 4.236 5.566 28.753 0.857 2.510 6.809 H162 PE6 43 PE6 H151 1H15 H 0 0 N N N 5.840 5.553 30.626 1.683 2.106 4.506 H151 PE6 44 PE6 H152 2H15 H 0 0 N N N 4.601 4.818 31.672 2.433 0.978 5.661 H152 PE6 45 PE6 H131 1H13 H 0 0 N N N 7.229 3.712 30.833 2.173 0.691 2.807 H131 PE6 46 PE6 H132 2H13 H 0 0 N N N 6.070 2.881 31.898 2.923 -0.435 3.962 H132 PE6 47 PE6 H121 1H12 H 0 0 N N N 7.725 1.402 30.701 2.282 -1.601 1.869 H121 PE6 48 PE6 H122 2H12 H 0 0 N N N 6.962 1.864 29.163 1.344 -2.211 3.254 H122 PE6 49 PE6 HOP3 3HOP H 0 0 N N N 0.456 -9.873 27.890 -0.074 1.374 -8.178 HOP3 PE6 50 # 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 PE6 C3 O2 SING N N 1 PE6 C3 C4 SING N N 2 PE6 C3 H31 SING N N 3 PE6 C3 H32 SING N N 4 PE6 O2 P1 SING N N 5 PE6 P1 OP1 DOUB N N 6 PE6 P1 OP2 SING N N 7 PE6 P1 OP3 SING N N 8 PE6 OP2 HOP2 SING N N 9 PE6 C4 O5 SING N N 10 PE6 C4 H41 SING N N 11 PE6 C4 H42 SING N N 12 PE6 O5 C6 SING N N 13 PE6 C6 C7 SING N N 14 PE6 C6 H61 SING N N 15 PE6 C6 H62 SING N N 16 PE6 C7 O8 SING N N 17 PE6 C7 H71 SING N N 18 PE6 C7 H72 SING N N 19 PE6 O8 C9 SING N N 20 PE6 C9 C10 SING N N 21 PE6 C9 H91 SING N N 22 PE6 C9 H92 SING N N 23 PE6 C10 O11 SING N N 24 PE6 C10 H101 SING N N 25 PE6 C10 H102 SING N N 26 PE6 O11 C12 SING N N 27 PE6 O20 C19 SING N N 28 PE6 O20 H20 SING N N 29 PE6 C19 C18 SING N N 30 PE6 C19 H191 SING N N 31 PE6 C19 H192 SING N N 32 PE6 C18 O17 SING N N 33 PE6 C18 H181 SING N N 34 PE6 C18 H182 SING N N 35 PE6 O17 C16 SING N N 36 PE6 C16 C15 SING N N 37 PE6 C16 H161 SING N N 38 PE6 C16 H162 SING N N 39 PE6 C15 O14 SING N N 40 PE6 C15 H151 SING N N 41 PE6 C15 H152 SING N N 42 PE6 O14 C13 SING N N 43 PE6 C13 C12 SING N N 44 PE6 C13 H131 SING N N 45 PE6 C13 H132 SING N N 46 PE6 C12 H121 SING N N 47 PE6 C12 H122 SING N N 48 PE6 OP3 HOP3 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 PE6 SMILES ACDLabs 10.04 "O=P(O)(O)OCCOCCOCCOCCOCCOCCO" PE6 SMILES_CANONICAL CACTVS 3.341 "OCCOCCOCCOCCOCCOCCO[P](O)(O)=O" PE6 SMILES CACTVS 3.341 "OCCOCCOCCOCCOCCOCCO[P](O)(O)=O" PE6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(COCCOCCOCCOCCOCCOP(=O)(O)O)O" PE6 SMILES "OpenEye OEToolkits" 1.5.0 "C(COCCOCCOCCOCCOCCOP(=O)(O)O)O" PE6 InChI InChI 1.03 "InChI=1S/C12H27O10P/c13-1-2-17-3-4-18-5-6-19-7-8-20-9-10-21-11-12-22-23(14,15)16/h13H,1-12H2,(H2,14,15,16)" PE6 InChIKey InChI 1.03 PTMCGHPIYOSATH-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 PE6 "SYSTEMATIC NAME" ACDLabs 10.04 "17-hydroxy-3,6,9,12,15-pentaoxaheptadec-1-yl dihydrogen phosphate" PE6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PE6 "Create component" 2000-10-26 RCSB PE6 "Modify descriptor" 2011-06-04 RCSB #