data_P03 # _chem_comp.id P03 _chem_comp.name "2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H22 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-19 _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 222.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P03 _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 3LPT _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 P03 C1 C1 C 0 1 N N N 5.459 50.221 -9.544 -7.211 -0.486 -0.371 C1 P03 1 P03 O1 O1 O 0 1 N N N 5.957 51.301 -8.749 -7.246 -1.228 0.849 O1 P03 2 P03 C2 C2 C 0 1 N N N 6.638 49.457 -10.134 -6.076 0.539 -0.313 C2 P03 3 P03 O2 O2 O 0 1 N N N 6.151 48.378 -10.933 -4.822 -0.142 -0.248 O2 P03 4 P03 C3 C3 C 0 1 N N N 7.184 47.464 -11.288 -3.690 0.728 -0.190 C3 P03 5 P03 O3 O3 O 0 1 N N N 8.932 47.930 -13.530 0.000 0.049 0.000 O3 P03 6 P03 C4 C4 C 0 1 N N N 6.909 46.946 -12.692 -2.409 -0.105 -0.124 C4 P03 7 P03 O4 O4 O 0 1 N N N 11.586 51.913 -13.651 4.822 -0.142 0.248 O4 P03 8 P03 C5 C5 C 0 1 N N N 7.521 47.882 -13.725 -1.197 0.827 -0.061 C5 P03 9 P03 O5 O5 O 0 1 N N N 13.845 53.724 -14.183 7.246 -1.227 -0.850 O5 P03 10 P03 C6 C6 C 0 1 N N N 9.519 49.005 -14.258 1.197 0.827 0.062 C6 P03 11 P03 C7 C7 C 0 1 N N N 10.101 50.024 -13.286 2.409 -0.105 0.124 C7 P03 12 P03 C8 C8 C 0 1 N N N 11.470 50.494 -13.768 3.690 0.728 0.190 C8 P03 13 P03 C9 C9 C 0 1 N N N 11.865 52.541 -14.906 6.076 0.539 0.313 C9 P03 14 P03 C10 C10 C 0 1 N N N 13.370 52.722 -15.092 7.211 -0.486 0.371 C10 P03 15 P03 H1 H1 H 0 1 N N N 4.858 49.547 -8.917 -7.043 -1.167 -1.206 H1 P03 16 P03 H1A H1A H 0 1 N N N 4.832 50.618 -10.356 -8.160 0.031 -0.510 H1A P03 17 P03 HO1 HO1 H 0 1 N N N 5.228 51.783 -8.377 -7.943 -1.898 0.882 HO1 P03 18 P03 H2 H2 H 0 1 N N N 7.239 50.134 -10.758 -6.105 1.164 -1.205 H2 P03 19 P03 H2A H2A H 0 1 N N N 7.262 49.059 -9.320 -6.196 1.164 0.572 H2A P03 20 P03 H3 H3 H 0 1 N N N 8.158 47.975 -11.263 -3.669 1.357 -1.080 H3 P03 21 P03 H3A H3A H 0 1 N N N 7.199 46.624 -10.577 -3.761 1.357 0.698 H3A P03 22 P03 H4 H4 H 0 1 N N N 7.351 45.945 -12.802 -2.430 -0.734 0.766 H4 P03 23 P03 H4A H4A H 0 1 N N N 5.822 46.890 -12.852 -2.338 -0.734 -1.012 H4A P03 24 P03 H5 H5 H 0 1 N N N 7.097 48.890 -13.607 -1.268 1.456 0.826 H5 P03 25 P03 H5A H5A H 0 1 N N N 7.300 47.511 -14.737 -1.176 1.456 -0.951 H5A P03 26 P03 HO5 HO5 H 0 1 N N N 14.781 53.838 -14.297 7.943 -1.897 -0.883 HO5 P03 27 P03 H6 H6 H 0 1 N N N 10.321 48.615 -14.903 1.268 1.456 -0.826 H6 P03 28 P03 H6A H6A H 0 1 N N N 8.751 49.489 -14.879 1.176 1.456 0.952 H6A P03 29 P03 H7 H7 H 0 1 N N N 9.424 50.889 -13.221 2.338 -0.734 1.011 H7 P03 30 P03 H7A H7A H 0 1 N N N 10.207 49.559 -12.295 2.430 -0.734 -0.766 H7A P03 31 P03 H8 H8 H 0 1 N N N 11.597 50.209 -14.823 3.669 1.357 1.081 H8 P03 32 P03 H8A H8A H 0 1 N N N 12.250 50.018 -13.155 3.761 1.357 -0.697 H8A P03 33 P03 H9 H9 H 0 1 N N N 11.475 51.911 -15.719 6.196 1.164 -0.572 H9 P03 34 P03 H9A H9A H 0 1 N N N 11.378 53.527 -14.932 6.105 1.163 1.206 H9A P03 35 P03 H10 H10 H 0 1 N N N 13.577 53.036 -16.126 7.043 -1.167 1.205 H10 P03 36 P03 H10A H10A H 0 0 N N N 13.882 51.770 -14.889 8.160 0.031 0.510 H10A P03 37 # 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 P03 C1 O1 SING N N 1 P03 C1 C2 SING N N 2 P03 C2 O2 SING N N 3 P03 O2 C3 SING N N 4 P03 C3 C4 SING N N 5 P03 O3 C5 SING N N 6 P03 O3 C6 SING N N 7 P03 C4 C5 SING N N 8 P03 O4 C8 SING N N 9 P03 O4 C9 SING N N 10 P03 O5 C10 SING N N 11 P03 C6 C7 SING N N 12 P03 C7 C8 SING N N 13 P03 C9 C10 SING N N 14 P03 C1 H1 SING N N 15 P03 C1 H1A SING N N 16 P03 O1 HO1 SING N N 17 P03 C2 H2 SING N N 18 P03 C2 H2A SING N N 19 P03 C3 H3 SING N N 20 P03 C3 H3A SING N N 21 P03 C4 H4 SING N N 22 P03 C4 H4A SING N N 23 P03 C5 H5 SING N N 24 P03 C5 H5A SING N N 25 P03 O5 HO5 SING N N 26 P03 C6 H6 SING N N 27 P03 C6 H6A SING N N 28 P03 C7 H7 SING N N 29 P03 C7 H7A SING N N 30 P03 C8 H8 SING N N 31 P03 C8 H8A SING N N 32 P03 C9 H9 SING N N 33 P03 C9 H9A SING N N 34 P03 C10 H10 SING N N 35 P03 C10 H10A SING N N 36 # 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 P03 SMILES_CANONICAL CACTVS 3.352 OCCOCCCOCCCOCCO P03 SMILES CACTVS 3.352 OCCOCCCOCCCOCCO P03 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(COCCCOCCO)COCCO" P03 SMILES "OpenEye OEToolkits" 1.7.0 "C(COCCCOCCO)COCCO" P03 InChI InChI 1.03 InChI=1S/C10H22O5/c11-3-9-14-7-1-5-13-6-2-8-15-10-4-12/h11-12H,1-10H2 P03 InChIKey InChI 1.03 GNAZJSIZGCDIQL-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 P03 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P03 "Create component" 2010-02-19 PDBJ P03 "Modify descriptor" 2011-06-04 RCSB #