data_CQX # _chem_comp.id CQX _chem_comp.name "(2S,3S,4S,5S,6R)-2-(2-decoxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H36 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 3-Oxatridecyl-alpha-D-mannopyranoside _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-14 _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 364.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQX _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 6JY3 _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 CQX C1 C1 C 0 1 N N S 16.450 39.396 13.799 -5.095 0.155 -1.393 C1 CQX 1 CQX C2 C2 C 0 1 N N S 14.985 39.361 14.250 -4.094 1.315 -1.367 C2 CQX 2 CQX C3 C3 C 0 1 N N S 14.769 39.399 15.767 -4.068 1.921 0.039 C3 CQX 3 CQX C4 C4 C 0 1 N N R 15.702 40.381 16.536 -3.716 0.828 1.052 C4 CQX 4 CQX C6 C5 C 0 1 N N S 17.111 40.605 14.465 -4.703 -0.870 -0.325 C6 CQX 5 CQX O49 O1 O 0 1 N N N 17.247 38.244 14.154 -6.407 0.651 -1.120 O49 CQX 6 CQX O55 O2 O 0 1 N N N 14.368 38.202 13.678 -4.493 2.312 -2.310 O55 CQX 7 CQX O7 O3 O 0 1 N N N 13.345 39.709 15.992 -3.085 2.957 0.094 O7 CQX 8 CQX O5 O4 O 0 1 N N N 16.940 40.697 15.882 -4.668 -0.234 0.954 O5 CQX 9 CQX C57 C6 C 0 1 N N N 16.165 39.870 17.932 -3.747 1.413 2.465 C57 CQX 10 CQX O61 O5 O 0 1 N N N 15.552 40.618 18.954 -3.306 0.424 3.399 O61 CQX 11 CQX O16 O6 O 0 1 N N N 16.609 41.768 13.820 -3.413 -1.404 -0.628 O16 CQX 12 CQX C18 C7 C 0 1 N N N 17.261 42.887 14.397 -3.046 -2.529 0.174 C18 CQX 13 CQX C19 C8 C 0 1 N N N 16.450 44.037 13.951 -1.654 -3.014 -0.234 C19 CQX 14 CQX O22 O7 O 0 1 N N N 16.784 44.062 12.613 -0.690 -2.005 0.068 O22 CQX 15 CQX C25 C9 C 0 1 N N N 16.036 45.039 11.966 0.651 -2.360 -0.276 C25 CQX 16 CQX C28 C10 C 0 1 N N N 17.036 45.896 11.228 1.593 -1.211 0.090 C28 CQX 17 CQX C31 C11 C 0 1 N N N 16.823 45.339 9.885 3.028 -1.591 -0.279 C31 CQX 18 CQX C34 C12 C 0 1 N N N 17.806 45.852 8.929 3.970 -0.442 0.087 C34 CQX 19 CQX C37 C13 C 0 1 N N N 17.854 44.719 7.974 5.406 -0.823 -0.282 C37 CQX 20 CQX C40 C14 C 0 1 N N N 18.178 45.074 6.550 6.348 0.326 0.084 C40 CQX 21 CQX C43 C15 C 0 1 N N N 17.869 43.727 5.900 7.783 -0.054 -0.284 C43 CQX 22 CQX C46 C16 C 0 1 N N N 18.524 43.639 4.567 8.725 1.095 0.082 C46 CQX 23 CQX C49 C17 C 0 1 N N N 19.352 42.414 4.477 10.160 0.714 -0.287 C49 CQX 24 CQX C52 C18 C 0 1 N N N 19.987 42.492 3.123 11.102 1.863 0.079 C52 CQX 25 CQX H1 H1 H 0 1 N N N 16.475 39.541 12.709 -5.080 -0.317 -2.375 H1 CQX 26 CQX H2 H2 H 0 1 N N N 14.497 40.254 13.832 -3.101 0.946 -1.623 H2 CQX 27 CQX H3 H3 H 0 1 N N N 14.967 38.389 16.155 -5.048 2.336 0.275 H3 CQX 28 CQX H4 H4 H 0 1 N N N 15.137 41.311 16.698 -2.719 0.443 0.839 H4 CQX 29 CQX H5 H5 H 0 1 N N N 18.189 40.535 14.255 -5.436 -1.677 -0.310 H5 CQX 30 CQX H6 H6 H 0 1 N N N 18.133 38.360 13.832 -7.093 -0.031 -1.121 H6 CQX 31 CQX H7 H7 H 0 1 N N N 13.458 38.162 13.946 -4.538 1.994 -3.222 H7 CQX 32 CQX H8 H8 H 0 1 N N N 13.171 39.741 16.925 -3.243 3.682 -0.525 H8 CQX 33 CQX H9 H9 H 0 1 N N N 15.888 38.811 18.041 -3.087 2.279 2.514 H9 CQX 34 CQX H10 H10 H 0 1 N N N 17.257 39.973 18.012 -4.765 1.716 2.711 H10 CQX 35 CQX H11 H11 H 0 1 N N N 15.842 40.297 19.800 -3.300 0.726 4.317 H11 CQX 36 CQX H12 H12 H 0 1 N N N 17.267 42.814 15.495 -3.036 -2.238 1.225 H12 CQX 37 CQX H13 H13 H 0 1 N N N 18.294 42.971 14.030 -3.769 -3.331 0.026 H13 CQX 38 CQX H14 H14 H 0 1 N N N 16.743 44.966 14.462 -1.412 -3.925 0.314 H14 CQX 39 CQX H15 H15 H 0 1 N N N 15.375 43.860 14.100 -1.641 -3.221 -1.304 H15 CQX 40 CQX H16 H16 H 0 1 N N N 15.479 45.643 12.697 0.942 -3.256 0.271 H16 CQX 41 CQX H17 H17 H 0 1 N N N 15.331 44.577 11.259 0.712 -2.553 -1.347 H17 CQX 42 CQX H18 H18 H 0 1 N N N 18.064 45.740 11.586 1.303 -0.314 -0.458 H18 CQX 43 CQX H19 H19 H 0 1 N N N 16.788 46.966 11.280 1.532 -1.018 1.161 H19 CQX 44 CQX H20 H20 H 0 1 N N N 15.814 45.611 9.541 3.319 -2.488 0.269 H20 CQX 45 CQX H21 H21 H 0 1 N N N 16.910 44.244 9.934 3.089 -1.784 -1.350 H21 CQX 46 CQX H22 H22 H 0 1 N N N 18.783 46.028 9.403 3.680 0.454 -0.461 H22 CQX 47 CQX H23 H23 H 0 1 N N N 17.461 46.778 8.446 3.909 -0.250 1.158 H23 CQX 48 CQX H24 H24 H 0 1 N N N 16.870 44.228 7.983 5.696 -1.719 0.266 H24 CQX 49 CQX H25 H25 H 0 1 N N N 18.619 44.012 8.328 5.467 -1.015 -1.353 H25 CQX 50 CQX H26 H26 H 0 1 N N N 19.232 45.362 6.425 6.057 1.223 -0.463 H26 CQX 51 CQX H27 H27 H 0 1 N N N 17.531 45.877 6.166 6.287 0.519 1.156 H27 CQX 52 CQX H28 H28 H 0 1 N N N 16.781 43.623 5.778 8.073 -0.951 0.263 H28 CQX 53 CQX H29 H29 H 0 1 N N N 18.245 42.918 6.544 7.844 -0.247 -1.355 H29 CQX 54 CQX H30 H30 H 0 1 N N N 19.165 44.521 4.419 8.435 1.991 -0.466 H30 CQX 55 CQX H31 H31 H 0 1 N N N 17.751 43.612 3.785 8.664 1.287 1.153 H31 CQX 56 CQX H32 H32 H 0 1 N N N 18.726 41.514 4.562 10.451 -0.182 0.261 H32 CQX 57 CQX H33 H33 H 0 1 N N N 20.118 42.403 5.266 10.222 0.522 -1.358 H33 CQX 58 CQX H34 H34 H 0 1 N N N 20.628 41.612 2.967 10.812 2.760 -0.468 H34 CQX 59 CQX H35 H35 H 0 1 N N N 19.203 42.516 2.351 11.041 2.056 1.150 H35 CQX 60 CQX H36 H36 H 0 1 N N N 20.596 43.406 3.056 12.125 1.592 -0.184 H36 CQX 61 # # 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 CQX C52 C49 SING N N 1 CQX C49 C46 SING N N 2 CQX C46 C43 SING N N 3 CQX C43 C40 SING N N 4 CQX C40 C37 SING N N 5 CQX C37 C34 SING N N 6 CQX C34 C31 SING N N 7 CQX C31 C28 SING N N 8 CQX C28 C25 SING N N 9 CQX C25 O22 SING N N 10 CQX O22 C19 SING N N 11 CQX O55 C2 SING N N 12 CQX C1 O49 SING N N 13 CQX C1 C2 SING N N 14 CQX C1 C6 SING N N 15 CQX O16 C18 SING N N 16 CQX O16 C6 SING N N 17 CQX C19 C18 SING N N 18 CQX C2 C3 SING N N 19 CQX C6 O5 SING N N 20 CQX C3 O7 SING N N 21 CQX C3 C4 SING N N 22 CQX O5 C4 SING N N 23 CQX C4 C57 SING N N 24 CQX C57 O61 SING N N 25 CQX C1 H1 SING N N 26 CQX C2 H2 SING N N 27 CQX C3 H3 SING N N 28 CQX C4 H4 SING N N 29 CQX C6 H5 SING N N 30 CQX O49 H6 SING N N 31 CQX O55 H7 SING N N 32 CQX O7 H8 SING N N 33 CQX C57 H9 SING N N 34 CQX C57 H10 SING N N 35 CQX O61 H11 SING N N 36 CQX C18 H12 SING N N 37 CQX C18 H13 SING N N 38 CQX C19 H14 SING N N 39 CQX C19 H15 SING N N 40 CQX C25 H16 SING N N 41 CQX C25 H17 SING N N 42 CQX C28 H18 SING N N 43 CQX C28 H19 SING N N 44 CQX C31 H20 SING N N 45 CQX C31 H21 SING N N 46 CQX C34 H22 SING N N 47 CQX C34 H23 SING N N 48 CQX C37 H24 SING N N 49 CQX C37 H25 SING N N 50 CQX C40 H26 SING N N 51 CQX C40 H27 SING N N 52 CQX C43 H28 SING N N 53 CQX C43 H29 SING N N 54 CQX C46 H30 SING N N 55 CQX C46 H31 SING N N 56 CQX C49 H32 SING N N 57 CQX C49 H33 SING N N 58 CQX C52 H34 SING N N 59 CQX C52 H35 SING N N 60 CQX C52 H36 SING N N 61 # # 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 CQX InChI InChI 1.03 "InChI=1S/C18H36O7/c1-2-3-4-5-6-7-8-9-10-23-11-12-24-18-17(22)16(21)15(20)14(13-19)25-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17+,18+/m1/s1" CQX InChIKey InChI 1.03 VOSUWWUWOMLIMI-ZBRFXRBCSA-N CQX SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" CQX SMILES CACTVS 3.385 "CCCCCCCCCCOCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" CQX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCOCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" CQX SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCOCCOC1C(C(C(C(O1)CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id CQX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{S},4~{S},5~{S},6~{R})-2-(2-decoxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CQX "Create component" 2019-05-14 PDBJ CQX "Initial release" 2019-09-18 RCSB CQX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CQX _pdbx_chem_comp_synonyms.name 3-Oxatridecyl-alpha-D-mannopyranoside _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##