data_S9L # _chem_comp.id S9L _chem_comp.name "2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL DIHYDROGEN PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type ATOMN _chem_comp.formula "C6 H15 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-16 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 230.153 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S9L _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 S9L O3P O3P O 0 1 N Y N 33.614 29.855 45.160 3.252 -2.847 -3.038 O3P S9L 1 S9L P P P 0 1 N N N 34.114 31.375 44.985 3.680 -1.788 -1.894 P S9L 2 S9L O1P O1P O 0 1 N N N 35.602 31.418 44.888 4.978 -2.476 -1.217 O1P S9L 3 S9L O2P O2P O 0 1 N N N 33.297 31.975 43.899 3.885 -0.379 -2.367 O2P S9L 4 S9L "O5'" O5* O 0 1 N N N 33.670 32.061 46.345 2.541 -1.969 -0.757 "O5'" S9L 5 S9L C12 C12 C 0 1 N N N 32.356 31.854 46.883 2.287 -3.270 -0.256 C12 S9L 6 S9L C22 C22 C 0 1 N N N 31.906 33.101 47.663 1.191 -3.192 0.789 C22 S9L 7 S9L OH3 OH3 O 0 1 N N N 30.757 33.688 47.023 1.625 -2.357 1.856 OH3 S9L 8 S9L C13 C13 C 0 1 N N N 30.150 35.492 45.430 1.144 -1.332 3.964 C13 S9L 9 S9L C23 C23 C 0 1 N N N 31.041 34.258 45.715 0.625 -2.230 2.857 C23 S9L 10 S9L OH4 OH4 O 0 1 N N N 30.584 36.656 46.179 2.305 -1.924 4.535 OH4 S9L 11 S9L C14 C14 C 0 1 N N N 28.762 37.626 47.489 4.079 -1.792 6.134 C14 S9L 12 S9L C24 C24 C 0 1 N N N 30.009 36.724 47.505 2.848 -1.112 5.566 C24 S9L 13 S9L "O3'" O3* O 0 1 N N N 27.819 37.090 48.406 3.703 -3.051 6.680 "O3'" S9L 14 S9L HO3P HO3P H 0 0 N Y N 33.515 29.453 44.305 3.763 -2.874 -3.875 HO3P S9L 15 S9L HO1P HO1P H 0 0 N N N 35.860 31.427 43.974 5.842 -2.416 -1.678 HO1P S9L 16 S9L H121 1H12 H 0 0 N N N 31.651 31.666 46.060 1.988 -3.906 -1.095 H121 S9L 17 S9L H122 2H12 H 0 0 N N N 32.375 30.989 47.563 3.211 -3.654 0.186 H122 S9L 18 S9L H221 1H22 H 0 0 N N N 31.643 32.813 48.691 0.966 -4.181 1.200 H221 S9L 19 S9L H222 2H22 H 0 0 N N N 32.726 33.834 47.681 0.283 -2.756 0.360 H222 S9L 20 S9L H131 1H13 H 0 0 N N N 30.203 35.724 44.356 0.398 -1.211 4.755 H131 S9L 21 S9L H132 2H13 H 0 0 N N N 29.122 35.251 45.738 1.420 -0.352 3.563 H132 S9L 22 S9L H231 1H23 H 0 0 N N N 30.848 33.496 44.946 -0.271 -1.807 2.392 H231 S9L 23 S9L H232 2H23 H 0 0 N N N 32.093 34.578 45.697 0.401 -3.228 3.247 H232 S9L 24 S9L H141 1H14 H 0 0 N N N 29.035 38.649 47.787 4.527 -1.194 6.934 H141 S9L 25 S9L H142 2H14 H 0 0 N N N 28.331 37.662 46.477 4.818 -1.966 5.347 H142 S9L 26 S9L H241 1H24 H 0 0 N N N 29.723 35.713 47.830 3.099 -0.137 5.136 H241 S9L 27 S9L H242 2H24 H 0 0 N N N 30.751 37.143 48.201 2.087 -0.987 6.342 H242 S9L 28 S9L "HO3'" HO3* H 0 0 N Y N 28.233 36.970 49.253 3.403 -3.598 5.937 "HO3'" S9L 29 # 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 S9L O3P P SING N N 1 S9L O3P HO3P SING N N 2 S9L P O2P DOUB N N 3 S9L P O1P SING N N 4 S9L P "O5'" SING N N 5 S9L O1P HO1P SING N N 6 S9L "O5'" C12 SING N N 7 S9L C12 C22 SING N N 8 S9L C12 H121 SING N N 9 S9L C12 H122 SING N N 10 S9L C22 OH3 SING N N 11 S9L C22 H221 SING N N 12 S9L C22 H222 SING N N 13 S9L OH3 C23 SING N N 14 S9L C13 C23 SING N N 15 S9L C13 OH4 SING N N 16 S9L C13 H131 SING N N 17 S9L C13 H132 SING N N 18 S9L C23 H231 SING N N 19 S9L C23 H232 SING N N 20 S9L OH4 C24 SING N N 21 S9L C14 C24 SING N N 22 S9L C14 "O3'" SING N N 23 S9L C14 H141 SING N N 24 S9L C14 H142 SING N N 25 S9L C24 H241 SING N N 26 S9L C24 H242 SING N N 27 S9L "O3'" "HO3'" SING N N 28 # 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 S9L SMILES ACDLabs 10.04 "O=P(OCCOCCOCCO)(O)O" S9L SMILES_CANONICAL CACTVS 3.341 "OCCOCCOCCO[P](O)(O)=O" S9L SMILES CACTVS 3.341 "OCCOCCOCCO[P](O)(O)=O" S9L SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(COCCOCCOP(=O)(O)O)O" S9L SMILES "OpenEye OEToolkits" 1.5.0 "C(COCCOCCOP(=O)(O)O)O" S9L InChI InChI 1.03 "InChI=1S/C6H15O7P/c7-1-2-11-3-4-12-5-6-13-14(8,9)10/h7H,1-6H2,(H2,8,9,10)" S9L InChIKey InChI 1.03 CJHGCXGTUHBMMH-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 S9L "SYSTEMATIC NAME" ACDLabs 10.04 "2-[2-(2-hydroxyethoxy)ethoxy]ethyl dihydrogen phosphate" S9L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-(2-hydroxyethoxy)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 S9L "Create component" 2006-11-16 PDBJ S9L "Modify descriptor" 2011-06-04 RCSB #