data_0U8 # _chem_comp.id 0U8 _chem_comp.name "(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-15 _chem_comp.pdbx_modified_date 2012-07-13 _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 324.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0U8 _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 4FFG _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 0U8 "O1'" "O1'" O 0 1 N N N -0.132 -9.225 53.826 2.700 2.255 -1.987 "O1'" DFA 1 0U8 "C1'" "C1'" C 0 1 N N N -0.063 -10.648 53.905 3.220 1.348 -1.013 "C1'" DFA 2 0U8 "C2'" "C2'" C 0 1 N N R 1.363 -11.372 53.920 2.046 0.708 -0.221 "C2'" DFA 3 0U8 O6 O6 O 0 1 N N N 2.066 -10.451 54.874 1.340 1.793 0.427 O6 DFA 4 0U8 C6 C6 C 0 1 N N N 1.883 -10.782 56.239 0.181 1.298 1.159 C6 DFA 5 0U8 C5 C5 C 0 1 N N R 2.968 -11.678 56.787 -1.088 1.500 0.317 C5 DFA 6 0U8 O5 O5 O 0 1 N N N 2.737 -13.124 56.562 -1.091 0.567 -0.861 O5 DFA 7 0U8 C2 C2 C 0 1 N N R 3.973 -13.693 56.194 -1.759 -0.678 -0.437 C2 DFA 8 0U8 C1 C1 C 0 1 N N N 4.097 -15.064 56.923 -2.469 -1.256 -1.608 C1 DFA 9 0U8 O1 O1 O 0 1 N N N 3.177 -16.055 56.549 -3.525 -0.380 -2.005 O1 DFA 10 0U8 O2 O2 O 0 1 N N N 4.138 -13.785 54.812 -0.821 -1.581 0.113 O2 DFA 11 0U8 "C6'" "C6'" C 0 1 N N N 3.042 -14.428 54.138 0.046 -2.131 -0.878 "C6'" DFA 12 0U8 "C5'" "C5'" C 0 1 N N R 2.129 -13.449 53.474 1.442 -1.387 -0.837 "C5'" DFA 13 0U8 "O5'" "O5'" O 0 1 N N N 1.401 -12.772 54.445 1.275 0.033 -1.032 "O5'" DFA 14 0U8 "C4'" "C4'" C 0 1 N N S 2.721 -12.325 52.538 2.037 -1.603 0.631 "C4'" DFA 15 0U8 "O4'" "O4'" O 0 1 N N N 3.199 -12.716 51.314 3.069 -2.591 0.631 "O4'" DFA 16 0U8 "C3'" "C3'" C 0 1 N N S 1.601 -11.369 52.458 2.609 -0.191 0.911 "C3'" DFA 17 0U8 "O3'" "O3'" O 0 1 N N N 1.972 -10.098 52.012 2.166 0.281 2.185 "O3'" DFA 18 0U8 C3 C3 C 0 1 N N S 4.973 -12.751 56.720 -2.760 -0.201 0.657 C3 DFA 19 0U8 O3 O3 O 0 1 N N N 6.181 -12.942 56.119 -2.746 -1.107 1.762 O3 DFA 20 0U8 C4 C4 C 0 1 N N S 4.389 -11.444 56.416 -2.301 1.146 1.098 C4 DFA 21 0U8 O4 O4 O 0 1 N N N 4.990 -10.453 57.255 -3.329 2.109 0.856 O4 DFA 22 0U8 H1 H1 H 0 1 N N N -1.042 -8.951 53.827 3.378 2.692 -2.520 H1 DFA 23 0U8 H2 H2 H 0 1 N N N -0.580 -10.942 54.831 3.790 0.565 -1.514 H2 DFA 24 0U8 H3 H3 H 0 1 N N N -0.612 -11.043 53.037 3.871 1.887 -0.325 H3 DFA 25 0U8 H4 H4 H 0 1 N N N 1.870 -9.851 56.825 0.311 0.237 1.370 H4 DFA 26 0U8 H5 H5 H 0 1 N N N 0.917 -11.297 56.347 0.084 1.844 2.097 H5 DFA 27 0U8 H6 H6 H 0 1 N N N 2.927 -11.543 57.878 -1.217 2.499 -0.090 H6 DFA 28 0U8 H7 H7 H 0 1 N N N 5.107 -15.455 56.731 -1.768 -1.379 -2.434 H7 DFA 29 0U8 H8 H8 H 0 1 N N N 3.973 -14.882 58.001 -2.885 -2.227 -1.337 H8 DFA 30 0U8 H9 H9 H 0 1 N N N 3.340 -16.845 57.051 -4.033 -0.694 -2.766 H9 DFA 31 0U8 H10 H10 H 0 1 N N N 2.465 -15.006 54.874 0.195 -3.192 -0.681 H10 DFA 32 0U8 H11 H11 H 0 1 N N N 3.447 -15.108 53.374 -0.403 -2.004 -1.863 H11 DFA 33 0U8 H12 H12 H 0 1 N N N 1.429 -14.028 52.854 2.110 -1.862 -1.579 H12 DFA 34 0U8 H13 H13 H 0 1 N N N 3.532 -11.843 53.103 1.250 -1.857 1.342 H13 DFA 35 0U8 H14 H14 H 0 1 N N N 3.915 -13.328 51.434 3.457 -2.754 1.501 H14 DFA 36 0U8 H15 H15 H 0 1 N N N 0.746 -11.787 51.906 3.698 -0.209 0.873 H15 DFA 37 0U8 H16 H16 H 0 1 N N N 1.207 -9.536 51.984 2.452 -0.267 2.929 H16 DFA 38 0U8 H17 H17 H 0 1 N N N 5.052 -12.873 57.810 -3.765 -0.135 0.241 H17 DFA 39 0U8 H18 H18 H 0 1 N N N 6.812 -12.325 56.472 -3.350 -0.865 2.477 H18 DFA 40 0U8 H19 H19 H 0 1 N N N 4.486 -11.196 55.349 -2.062 1.124 2.161 H19 DFA 41 0U8 H20 H20 H 0 1 N N N 4.614 -9.603 57.061 -4.149 1.938 1.339 H20 DFA 42 # 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 0U8 "O4'" "C4'" SING N N 1 0U8 "O3'" "C3'" SING N N 2 0U8 "C3'" "C4'" SING N N 3 0U8 "C3'" "C2'" SING N N 4 0U8 "C4'" "C5'" SING N N 5 0U8 "C5'" "C6'" SING N N 6 0U8 "C5'" "O5'" SING N N 7 0U8 "O1'" "C1'" SING N N 8 0U8 "C1'" "C2'" SING N N 9 0U8 "C2'" "O5'" SING N N 10 0U8 "C2'" O6 SING N N 11 0U8 "C6'" O2 SING N N 12 0U8 O2 C2 SING N N 13 0U8 O6 C6 SING N N 14 0U8 O3 C3 SING N N 15 0U8 C2 O5 SING N N 16 0U8 C2 C3 SING N N 17 0U8 C2 C1 SING N N 18 0U8 C6 C5 SING N N 19 0U8 C4 C3 SING N N 20 0U8 C4 C5 SING N N 21 0U8 C4 O4 SING N N 22 0U8 O1 C1 SING N N 23 0U8 O5 C5 SING N N 24 0U8 "O1'" H1 SING N N 25 0U8 "C1'" H2 SING N N 26 0U8 "C1'" H3 SING N N 27 0U8 C6 H4 SING N N 28 0U8 C6 H5 SING N N 29 0U8 C5 H6 SING N N 30 0U8 C1 H7 SING N N 31 0U8 C1 H8 SING N N 32 0U8 O1 H9 SING N N 33 0U8 "C6'" H10 SING N N 34 0U8 "C6'" H11 SING N N 35 0U8 "C5'" H12 SING N N 36 0U8 "C4'" H13 SING N N 37 0U8 "O4'" H14 SING N N 38 0U8 "C3'" H15 SING N N 39 0U8 "O3'" H16 SING N N 40 0U8 C3 H17 SING N N 41 0U8 O3 H18 SING N N 42 0U8 C4 H19 SING N N 43 0U8 O4 H20 SING N N 44 # 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 0U8 SMILES ACDLabs 12.01 "O1CC3OC(OCC2OC1(CO)C(O)C2O)(CO)C(O)C3O" 0U8 InChI InChI 1.03 "InChI=1S/C12H20O10/c13-3-11-10(18)8(16)6(22-11)2-20-12(4-14)9(17)7(15)5(21-12)1-19-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1" 0U8 InChIKey InChI 1.03 WMUHBTATSZQNJG-TWOHWVPZSA-N 0U8 SMILES_CANONICAL CACTVS 3.370 "OC[C@@]12OC[C@H]3O[C@@](CO)(OC[C@@H](O1)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O" 0U8 SMILES CACTVS 3.370 "OC[C]12OC[CH]3O[C](CO)(OC[CH](O1)[CH](O)[CH]2O)[CH](O)[CH]3O" 0U8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]2[C@H]([C@@H]([C@@](O2)(OC[C@@H]3[C@H]([C@@H]([C@](O1)(O3)CO)O)O)CO)O)O" 0U8 SMILES "OpenEye OEToolkits" 1.7.6 "C1C2C(C(C(O2)(OCC3C(C(C(O1)(O3)CO)O)O)CO)O)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 0U8 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0U8 "Create component" 2012-06-15 RCSB #