data_3P9 # _chem_comp.id 3P9 _chem_comp.name "(2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H20 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Polypropyleneglycol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-01 _chem_comp.pdbx_modified_date 2020-06-17 _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 192.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3P9 _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 4WJT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 3P9 O3 O1 O 0 1 N N N 15.021 38.867 -1.501 -3.227 -1.624 -0.796 O3 3P9 1 3P9 C7 C1 C 0 1 N N R 14.535 39.737 -2.558 -3.420 -0.729 0.302 C7 3P9 2 3P9 C8 C2 C 0 1 N N N 14.491 38.989 -3.863 -4.911 -0.424 0.455 C8 3P9 3 3P9 C6 C3 C 0 1 N N N 15.399 40.993 -2.773 -2.658 0.571 0.040 C6 3P9 4 3P9 O2 O2 O 0 1 N N N 16.834 40.830 -2.900 -1.254 0.303 0.012 O2 3P9 5 3P9 C4 C4 C 0 1 N N S 17.837 41.885 -2.570 -0.447 1.458 -0.228 C4 3P9 6 3P9 C5 C5 C 0 1 N N N 19.186 41.135 -2.250 -0.084 2.113 1.107 C5 3P9 7 3P9 C3 C6 C 0 1 N N N 18.155 42.592 -3.857 0.833 1.043 -0.956 C3 3P9 8 3P9 O1 O3 O 0 1 N N N 18.736 41.597 -4.744 1.615 0.204 -0.104 O1 3P9 9 3P9 C1 C7 C 0 1 N N S 19.860 41.978 -5.618 2.839 -0.241 -0.692 C1 3P9 10 3P9 C2 C8 C 0 1 N N N 20.122 40.870 -6.671 3.951 0.762 -0.378 C2 3P9 11 3P9 C C9 C 0 1 N N N 19.777 43.296 -6.412 3.211 -1.611 -0.120 C 3P9 12 3P9 O O4 O 0 1 N N N 20.866 43.479 -7.405 3.487 -1.484 1.277 O 3P9 13 3P9 H1 H1 H 0 1 N N N 15.046 39.347 -0.681 -3.537 -1.278 -1.644 H1 3P9 14 3P9 H2 H2 H 0 1 N N N 13.514 40.066 -2.312 -3.048 -1.191 1.216 H2 3P9 15 3P9 H3 H3 H 0 1 N N N 13.880 38.082 -3.746 -5.455 -1.350 0.642 H3 3P9 16 3P9 H4 H4 H 0 1 N N N 14.049 39.631 -4.639 -5.058 0.258 1.292 H4 3P9 17 3P9 H5 H5 H 0 1 N N N 15.512 38.707 -4.158 -5.284 0.038 -0.459 H5 3P9 18 3P9 H6 H6 H 0 1 N N N 15.222 41.660 -1.916 -2.967 0.987 -0.919 H6 3P9 19 3P9 H7 H7 H 0 1 N N N 15.044 41.478 -3.694 -2.876 1.286 0.833 H7 3P9 20 3P9 H8 H8 H 0 1 N N N 17.525 42.559 -1.759 -1.001 2.168 -0.842 H8 3P9 21 3P9 H9 H9 H 0 1 N N N 19.078 40.570 -1.312 0.531 2.993 0.924 H9 3P9 22 3P9 H10 H10 H 0 1 N N N 19.424 40.442 -3.070 -0.996 2.408 1.626 H10 3P9 23 3P9 H11 H11 H 0 1 N N N 19.998 41.870 -2.144 0.470 1.403 1.721 H11 3P9 24 3P9 H12 H12 H 0 1 N N N 18.873 43.405 -3.676 0.574 0.498 -1.864 H12 3P9 25 3P9 H13 H13 H 0 1 N N N 17.237 43.006 -4.300 1.407 1.932 -1.218 H13 3P9 26 3P9 H14 H14 H 0 1 N N N 20.762 42.040 -4.992 2.716 -0.321 -1.772 H14 3P9 27 3P9 H15 H15 H 0 1 N N N 20.193 39.894 -6.168 4.075 0.841 0.702 H15 3P9 28 3P9 H16 H16 H 0 1 N N N 19.294 40.850 -7.395 4.885 0.422 -0.827 H16 3P9 29 3P9 H17 H17 H 0 1 N N N 21.065 41.080 -7.197 3.686 1.737 -0.786 H17 3P9 30 3P9 H18 H18 H 0 1 N N N 19.817 44.132 -5.698 2.382 -2.303 -0.265 H18 3P9 31 3P9 H19 H19 H 0 1 N N N 18.816 43.317 -6.947 4.095 -1.991 -0.632 H19 3P9 32 3P9 H20 H20 H 0 1 N N N 20.750 44.308 -7.854 3.730 -2.315 1.707 H20 3P9 33 # # 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 3P9 O C SING N N 1 3P9 C2 C1 SING N N 2 3P9 C C1 SING N N 3 3P9 C1 O1 SING N N 4 3P9 O1 C3 SING N N 5 3P9 C8 C7 SING N N 6 3P9 C3 C4 SING N N 7 3P9 O2 C6 SING N N 8 3P9 O2 C4 SING N N 9 3P9 C6 C7 SING N N 10 3P9 C4 C5 SING N N 11 3P9 C7 O3 SING N N 12 3P9 O3 H1 SING N N 13 3P9 C7 H2 SING N N 14 3P9 C8 H3 SING N N 15 3P9 C8 H4 SING N N 16 3P9 C8 H5 SING N N 17 3P9 C6 H6 SING N N 18 3P9 C6 H7 SING N N 19 3P9 C4 H8 SING N N 20 3P9 C5 H9 SING N N 21 3P9 C5 H10 SING N N 22 3P9 C5 H11 SING N N 23 3P9 C3 H12 SING N N 24 3P9 C3 H13 SING N N 25 3P9 C1 H14 SING N N 26 3P9 C2 H15 SING N N 27 3P9 C2 H16 SING N N 28 3P9 C2 H17 SING N N 29 3P9 C H18 SING N N 30 3P9 C H19 SING N N 31 3P9 O H20 SING N N 32 # # 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 3P9 SMILES ACDLabs 12.01 "O(C(CO)C)CC(OCC(O)C)C" 3P9 InChI InChI 1.03 "InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8+,9+/m1/s1" 3P9 InChIKey InChI 1.03 LCZVSXRMYJUNFX-VGMNWLOBSA-N 3P9 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)CO[C@@H](C)CO[C@@H](C)CO" 3P9 SMILES CACTVS 3.385 "C[CH](O)CO[CH](C)CO[CH](C)CO" 3P9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](CO)OC[C@H](C)OC[C@@H](C)O" 3P9 SMILES "OpenEye OEToolkits" 1.9.2 "CC(CO)OCC(C)OCC(C)O" # # 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 3P9 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol" 3P9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[(2S)-2-[(2R)-2-oxidanylpropoxy]propoxy]propan-1-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 3P9 "Create component" 2014-10-01 EBI 3P9 "Initial release" 2015-07-07 RCSB 3P9 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3P9 _pdbx_chem_comp_synonyms.name Polypropyleneglycol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##