data_2Q5 # _chem_comp.id 2Q5 _chem_comp.name "(2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H26 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-05 _chem_comp.pdbx_modified_date 2014-09-12 _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 250.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2Q5 _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 4LUH _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 2Q5 OH OH O 0 1 N N N 78.070 -25.718 6.832 3.444 2.472 0.312 OH 2Q5 1 2Q5 C2 C2 C 0 1 N N R 76.979 -25.890 7.750 4.208 1.454 -0.337 C2 2Q5 2 2Q5 C1 C1 C 0 1 N N N 77.366 -26.968 8.770 3.792 1.362 -1.806 C1 2Q5 3 2Q5 C3 C3 C 0 1 N N N 75.671 -26.185 6.998 3.956 0.111 0.350 C3 2Q5 4 2Q5 O2 O2 O 0 1 N N N 75.511 -25.271 5.907 2.590 -0.269 0.168 O2 2Q5 5 2Q5 C5 C5 C 0 1 N N S 74.180 -25.061 5.422 2.248 -1.516 0.774 C5 2Q5 6 2Q5 C6 C6 C 0 1 N N N 73.533 -24.045 6.345 1.772 -1.273 2.207 C6 2Q5 7 2Q5 C4 C4 C 0 1 N N N 74.161 -24.517 3.976 1.129 -2.183 -0.029 C4 2Q5 8 2Q5 O3 O3 O 0 1 N N N 74.208 -25.607 3.037 -0.055 -1.386 0.051 O3 2Q5 9 2Q5 C7 C7 C 0 1 N N R 74.537 -25.312 1.650 -1.166 -1.923 -0.669 C7 2Q5 10 2Q5 C9 C9 C 0 1 N N N 74.840 -23.834 1.401 -1.153 -1.387 -2.102 C9 2Q5 11 2Q5 C8 C8 C 0 1 N N N 73.489 -25.854 0.652 -2.468 -1.507 0.020 C8 2Q5 12 2Q5 O4 O4 O 0 1 N N N 73.567 -25.446 -0.747 -2.616 -0.088 -0.060 O4 2Q5 13 2Q5 C11 C11 C 0 1 N N R 74.588 -26.011 -1.633 -3.807 0.408 0.557 C11 2Q5 14 2Q5 C12 C12 C 0 1 N N N 74.555 -25.343 -3.012 -4.938 0.441 -0.473 C12 2Q5 15 2Q5 C10 C10 C 0 1 N N N 74.540 -27.532 -1.840 -3.557 1.821 1.086 C10 2Q5 16 2Q5 O5 O5 O 0 1 N N N 75.623 -28.031 -2.676 -3.303 2.702 -0.010 O5 2Q5 17 2Q5 H1 H1 H 0 1 N N N 78.867 -25.537 7.317 3.555 3.353 -0.071 H1 2Q5 18 2Q5 H2 H2 H 0 1 N N N 76.834 -24.950 8.303 5.268 1.701 -0.275 H2 2Q5 19 2Q5 H3 H3 H 0 1 N N N 76.540 -27.113 9.482 2.732 1.116 -1.868 H3 2Q5 20 2Q5 H4 H4 H 0 1 N N N 77.568 -27.914 8.245 3.971 2.320 -2.295 H4 2Q5 21 2Q5 H5 H5 H 0 1 N N N 78.268 -26.651 9.314 4.375 0.586 -2.301 H5 2Q5 22 2Q5 H6 H6 H 0 1 N N N 74.822 -26.078 7.689 4.605 -0.648 -0.087 H6 2Q5 23 2Q5 H7 H7 H 0 1 N N N 75.699 -27.214 6.609 4.169 0.201 1.415 H7 2Q5 24 2Q5 H8 H8 H 0 1 N N N 73.606 -25.999 5.457 3.123 -2.166 0.787 H8 2Q5 25 2Q5 H9 H9 H 0 1 N N N 73.544 -24.427 7.377 1.510 -2.225 2.670 H9 2Q5 26 2Q5 H10 H10 H 0 1 N N N 74.093 -23.099 6.299 2.569 -0.798 2.779 H10 2Q5 27 2Q5 H11 H11 H 0 1 N N N 72.494 -23.872 6.029 0.897 -0.623 2.195 H11 2Q5 28 2Q5 H12 H12 H 0 1 N N N 75.033 -23.865 3.821 1.435 -2.276 -1.071 H12 2Q5 29 2Q5 H13 H13 H 0 1 N N N 73.239 -23.939 3.817 0.929 -3.173 0.380 H13 2Q5 30 2Q5 H14 H14 H 0 1 N N N 75.469 -25.852 1.425 -1.097 -3.011 -0.687 H14 2Q5 31 2Q5 H15 H15 H 0 1 N N N 75.588 -23.485 2.128 -0.226 -1.684 -2.592 H15 2Q5 32 2Q5 H16 H16 H 0 1 N N N 75.233 -23.707 0.382 -2.001 -1.796 -2.650 H16 2Q5 33 2Q5 H17 H17 H 0 1 N N N 73.917 -23.247 1.514 -1.223 -0.299 -2.083 H17 2Q5 34 2Q5 H18 H18 H 0 1 N N N 72.501 -25.545 1.023 -3.311 -1.988 -0.476 H18 2Q5 35 2Q5 H19 H19 H 0 1 N N N 73.562 -26.951 0.672 -2.440 -1.812 1.066 H19 2Q5 36 2Q5 H20 H20 H 0 1 N N N 75.570 -25.783 -1.194 -4.087 -0.246 1.383 H20 2Q5 37 2Q5 H21 H21 H 0 1 N N N 74.588 -24.250 -2.892 -4.657 1.094 -1.300 H21 2Q5 38 2Q5 H22 H22 H 0 1 N N N 75.424 -25.674 -3.600 -5.116 -0.566 -0.850 H22 2Q5 39 2Q5 H23 H23 H 0 1 N N N 73.629 -25.626 -3.534 -5.846 0.819 -0.003 H23 2Q5 40 2Q5 H24 H24 H 0 1 N N N 73.583 -27.790 -2.317 -4.435 2.165 1.633 H24 2Q5 41 2Q5 H25 H25 H 0 1 N N N 74.603 -28.021 -0.857 -2.694 1.812 1.752 H25 2Q5 42 2Q5 H26 H26 H 0 1 N N N 75.543 -28.973 -2.769 -3.136 3.618 0.252 H26 2Q5 43 # 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 2Q5 C12 C11 SING N N 1 2Q5 O5 C10 SING N N 2 2Q5 C10 C11 SING N N 3 2Q5 C11 O4 SING N N 4 2Q5 O4 C8 SING N N 5 2Q5 C8 C7 SING N N 6 2Q5 C9 C7 SING N N 7 2Q5 C7 O3 SING N N 8 2Q5 O3 C4 SING N N 9 2Q5 C4 C5 SING N N 10 2Q5 C5 O2 SING N N 11 2Q5 C5 C6 SING N N 12 2Q5 O2 C3 SING N N 13 2Q5 OH C2 SING N N 14 2Q5 C3 C2 SING N N 15 2Q5 C2 C1 SING N N 16 2Q5 OH H1 SING N N 17 2Q5 C2 H2 SING N N 18 2Q5 C1 H3 SING N N 19 2Q5 C1 H4 SING N N 20 2Q5 C1 H5 SING N N 21 2Q5 C3 H6 SING N N 22 2Q5 C3 H7 SING N N 23 2Q5 C5 H8 SING N N 24 2Q5 C6 H9 SING N N 25 2Q5 C6 H10 SING N N 26 2Q5 C6 H11 SING N N 27 2Q5 C4 H12 SING N N 28 2Q5 C4 H13 SING N N 29 2Q5 C7 H14 SING N N 30 2Q5 C9 H15 SING N N 31 2Q5 C9 H16 SING N N 32 2Q5 C9 H17 SING N N 33 2Q5 C8 H18 SING N N 34 2Q5 C8 H19 SING N N 35 2Q5 C11 H20 SING N N 36 2Q5 C12 H21 SING N N 37 2Q5 C12 H22 SING N N 38 2Q5 C12 H23 SING N N 39 2Q5 C10 H24 SING N N 40 2Q5 C10 H25 SING N N 41 2Q5 O5 H26 SING N N 42 # 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 2Q5 SMILES ACDLabs 12.01 "OC(COC(COC(COC(C)CO)C)C)C" 2Q5 InChI InChI 1.03 "InChI=1S/C12H26O5/c1-9(14)6-15-11(3)8-17-12(4)7-16-10(2)5-13/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12-/m1/s1" 2Q5 InChIKey InChI 1.03 QVHMSMOUDQXMRS-WISYIIOYSA-N 2Q5 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)CO[C@@H](C)CO[C@H](C)CO[C@H](C)CO" 2Q5 SMILES CACTVS 3.385 "C[CH](O)CO[CH](C)CO[CH](C)CO[CH](C)CO" 2Q5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CO)OC[C@@H](C)OC[C@H](C)OC[C@@H](C)O" 2Q5 SMILES "OpenEye OEToolkits" 1.7.6 "CC(CO)OCC(C)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 2Q5 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol" 2Q5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-oxidanylpropoxy]propoxy]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 2Q5 "Create component" 2014-01-05 RCSB 2Q5 "Initial release" 2014-09-17 RCSB #