data_88Q # _chem_comp.id 88Q _chem_comp.name "1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-C-(hydroxymethyl)-L-manno-decitol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-15 _chem_comp.pdbx_modified_date 2014-09-05 _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 262.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 88Q _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 4AIZ _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 88Q O5 O5 O 0 1 N N N 21.015 -12.607 -31.604 -3.096 2.384 0.131 O5 88Q 1 88Q C11 C11 C 0 1 N N N 20.209 -11.879 -30.705 -2.935 1.267 -0.745 C11 88Q 2 88Q C10 C10 C 0 1 N N S 21.063 -11.379 -29.560 -3.307 -0.020 -0.006 C10 88Q 3 88Q C9 C9 C 0 1 N N N 20.145 -10.756 -28.531 -3.017 -1.227 -0.902 C9 88Q 4 88Q C8 C8 C 0 1 N N N 20.949 -10.368 -27.333 -1.514 -1.287 -1.188 C8 88Q 5 88Q O4 O4 O 0 1 N N N 22.039 -10.451 -30.022 -4.697 0.006 0.327 O4 88Q 6 88Q C12 C12 C 0 1 N N N 21.697 -12.519 -29.033 -2.476 -0.132 1.275 C12 88Q 7 88Q O6 O6 O 0 1 N N N 22.609 -12.288 -28.033 -1.090 -0.215 0.936 O6 88Q 8 88Q C7 C7 C 0 1 N N S 22.315 -11.039 -27.328 -0.752 -1.351 0.138 C7 88Q 9 88Q C5 C5 C 0 1 N N S 22.316 -11.533 -25.969 0.753 -1.351 -0.138 C5 88Q 10 88Q O3 O3 O 0 1 N N N 22.547 -10.336 -25.357 1.091 -0.214 -0.935 O3 88Q 11 88Q C6 C6 C 0 1 N N N 21.661 -9.962 -24.368 2.477 -0.130 -1.275 C6 88Q 12 88Q C4 C4 C 0 1 N N N 20.957 -12.240 -25.998 1.515 -1.288 1.188 C4 88Q 13 88Q C3 C3 C 0 1 N N N 20.095 -11.787 -24.866 3.019 -1.227 0.901 C3 88Q 14 88Q C2 C2 C 0 1 N N S 20.976 -11.181 -23.805 3.308 -0.018 0.006 C2 88Q 15 88Q O2 O2 O 0 1 N N N 21.941 -12.119 -23.345 4.698 0.007 -0.327 O2 88Q 16 88Q C1 C1 C 0 1 N N N 20.098 -10.716 -22.676 2.935 1.268 0.747 C1 88Q 17 88Q O1 O1 O 0 1 N N N 20.903 -10.020 -21.756 3.089 2.385 -0.131 O1 88Q 18 88Q H5 H5 H 0 1 N N N 20.482 -12.922 -32.324 -2.877 3.235 -0.272 H5 88Q 19 88Q H111 H111 H 0 0 N N N 19.757 -11.023 -31.227 -3.585 1.389 -1.612 H111 88Q 20 88Q H112 H112 H 0 0 N N N 19.414 -12.531 -30.313 -1.897 1.210 -1.074 H112 88Q 21 88Q H91C H91C H 0 0 N N N 19.665 -9.863 -28.958 -3.329 -2.141 -0.395 H91C 88Q 22 88Q H92C H92C H 0 0 N N N 19.373 -11.483 -28.237 -3.564 -1.125 -1.839 H92C 88Q 23 88Q H4 H4 H 0 1 N N N 22.563 -10.150 -29.289 -4.952 0.746 0.895 H4 88Q 24 88Q H121 H121 H 0 0 N N N 20.917 -13.183 -28.632 -2.646 0.746 1.897 H121 88Q 25 88Q H122 H122 H 0 0 N N N 22.221 -13.025 -29.857 -2.770 -1.028 1.822 H122 88Q 26 88Q H81C H81C H 0 0 N N N 21.088 -9.277 -27.336 -1.291 -2.175 -1.780 H81C 88Q 27 88Q H82C H82C H 0 0 N N N 20.403 -10.666 -26.426 -1.212 -0.396 -1.739 H82C 88Q 28 88Q H7 H7 H 0 1 N N N 23.109 -10.294 -27.488 -1.024 -2.263 0.670 H7 88Q 29 88Q HA HA H 0 1 N N N 23.123 -12.262 -25.804 1.025 -2.262 -0.671 HA 88Q 30 88Q H41C H41C H 0 0 N N N 20.453 -12.011 -26.948 1.214 -0.397 1.739 H41C 88Q 31 88Q H42C H42C H 0 0 N N N 21.114 -13.326 -25.918 1.293 -2.176 1.779 H42C 88Q 32 88Q H61C H61C H 0 0 N N N 22.208 -9.447 -23.564 2.772 -1.026 -1.822 H61C 88Q 33 88Q H62C H62C H 0 0 N N N 20.907 -9.283 -24.792 2.647 0.749 -1.896 H62C 88Q 34 88Q H31C H31C H 0 0 N N N 19.376 -11.035 -25.225 3.565 -1.125 1.839 H31C 88Q 35 88Q H32C H32C H 0 0 N N N 19.549 -12.646 -24.449 3.331 -2.139 0.393 H32C 88Q 36 88Q H2 H2 H 0 1 N N N 21.499 -12.882 -22.993 4.952 0.746 -0.898 H2 88Q 37 88Q H11C H11C H 0 0 N N N 19.313 -10.050 -23.064 1.900 1.207 1.080 H11C 88Q 38 88Q H12C H12C H 0 0 N N N 19.633 -11.583 -22.184 3.589 1.392 1.610 H12C 88Q 39 88Q H1 H1 H 0 1 N N N 20.368 -9.716 -21.032 2.869 3.236 0.273 H1 88Q 40 # 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 88Q O5 C11 SING N N 1 88Q C11 C10 SING N N 2 88Q C10 C9 SING N N 3 88Q C10 O4 SING N N 4 88Q C10 C12 SING N N 5 88Q C9 C8 SING N N 6 88Q C8 C7 SING N N 7 88Q C12 O6 SING N N 8 88Q O6 C7 SING N N 9 88Q C7 C5 SING N N 10 88Q C5 O3 SING N N 11 88Q C5 C4 SING N N 12 88Q O3 C6 SING N N 13 88Q C6 C2 SING N N 14 88Q C4 C3 SING N N 15 88Q C3 C2 SING N N 16 88Q C2 O2 SING N N 17 88Q C2 C1 SING N N 18 88Q C1 O1 SING N N 19 88Q O5 H5 SING N N 20 88Q C11 H111 SING N N 21 88Q C11 H112 SING N N 22 88Q C9 H91C SING N N 23 88Q C9 H92C SING N N 24 88Q O4 H4 SING N N 25 88Q C12 H121 SING N N 26 88Q C12 H122 SING N N 27 88Q C8 H81C SING N N 28 88Q C8 H82C SING N N 29 88Q C7 H7 SING N N 30 88Q C5 HA SING N N 31 88Q C4 H41C SING N N 32 88Q C4 H42C SING N N 33 88Q C6 H61C SING N N 34 88Q C6 H62C SING N N 35 88Q C3 H31C SING N N 36 88Q C3 H32C SING N N 37 88Q O2 H2 SING N N 38 88Q C1 H11C SING N N 39 88Q C1 H12C SING N N 40 88Q O1 H1 SING N N 41 # 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 88Q SMILES ACDLabs 12.01 "OCC1(O)CCC(OC1)C2OCC(O)(CO)CC2" 88Q InChI InChI 1.03 "InChI=1S/C12H22O6/c13-5-11(15)3-1-9(17-7-11)10-2-4-12(16,6-14)8-18-10/h9-10,13-16H,1-8H2/t9-,10-,11-,12-/m0/s1" 88Q InChIKey InChI 1.03 FJMBBGDZFKPKCM-BJDJZHNGSA-N 88Q SMILES_CANONICAL CACTVS 3.385 "OC[C@@]1(O)CC[C@H](OC1)[C@@H]2CC[C@](O)(CO)CO2" 88Q SMILES CACTVS 3.385 "OC[C]1(O)CC[CH](OC1)[CH]2CC[C](O)(CO)CO2" 88Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1C[C@@](CO[C@@H]1[C@@H]2CC[C@@](CO2)(CO)O)(CO)O" 88Q SMILES "OpenEye OEToolkits" 1.9.2 "C1CC(COC1C2CCC(CO2)(CO)O)(CO)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 88Q "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,2'S,5S,5'S)-5,5'-bis(hydroxymethyl)octahydro-2H,2'H-2,2'-bipyran-5,5'-diol" 88Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S,6S)-3-(hydroxymethyl)-6-[(2S,5S)-5-(hydroxymethyl)-5-oxidanyl-oxan-2-yl]oxan-3-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 88Q "Create component" 2012-02-15 EBI 88Q "Initial release" 2013-03-06 RCSB 88Q "Modify descriptor" 2014-09-05 RCSB #