data_BQZ # _chem_comp.id BQZ _chem_comp.name galactinol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-12 _chem_comp.pdbx_modified_date 2018-04-13 _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 342.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQZ _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 6EQ8 _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 BQZ C4 C1 C 0 1 N N R 86.893 -21.938 63.473 -3.559 0.546 -0.370 C4 BQZ 1 BQZ C5 C2 C 0 1 N N R 88.194 -21.776 62.664 -2.314 1.254 0.171 C5 BQZ 2 BQZ C6 C3 C 0 1 N N N 88.097 -22.352 61.262 -2.710 2.617 0.742 C6 BQZ 3 BQZ C11 C4 C 0 1 N N R 93.633 -20.934 63.624 2.910 1.194 -0.527 C11 BQZ 4 BQZ C7 C5 C 0 1 N N N 91.249 -20.002 63.954 0.924 -0.161 0.151 C7 BQZ 5 BQZ C8 C6 C 0 1 N N S 91.832 -18.713 64.586 1.847 -1.314 0.552 C8 BQZ 6 BQZ C9 C7 C 0 1 N N S 93.221 -18.441 63.998 3.192 -0.752 1.015 C9 BQZ 7 BQZ C10 C8 C 0 1 N N N 94.202 -19.621 64.235 3.833 0.041 -0.126 C10 BQZ 8 BQZ C12 C9 C 0 1 N N S 92.207 -21.216 64.141 1.564 0.632 -0.990 C12 BQZ 9 BQZ C3 C10 C 0 1 N N S 87.112 -21.353 64.901 -3.164 -0.841 -0.885 C3 BQZ 10 BQZ C1 C11 C 0 1 N N R 88.822 -19.722 63.912 -1.293 -0.833 0.767 C1 BQZ 11 BQZ C2 C12 C 0 1 N N R 87.575 -19.877 64.810 -2.497 -1.625 0.250 C2 BQZ 12 BQZ O1 O1 O 0 1 N N N 89.978 -20.320 64.543 -0.333 -0.686 -0.281 O1 BQZ 13 BQZ O2 O2 O 0 1 N N N 87.809 -19.317 66.074 -2.060 -2.894 -0.239 O2 BQZ 14 BQZ O3 O3 O 0 1 N N N 85.863 -21.449 65.595 -4.332 -1.538 -1.325 O3 BQZ 15 BQZ O4 O4 O 0 1 N N N 85.853 -21.230 62.828 -4.524 0.411 0.674 O4 BQZ 16 BQZ O5 O5 O 0 1 N N N 88.550 -20.342 62.625 -1.725 0.458 1.202 O5 BQZ 17 BQZ O6 O6 O 0 1 N N N 89.360 -22.139 60.601 -1.535 3.326 1.141 O6 BQZ 18 BQZ O8 O7 O 0 1 N N N 91.872 -18.838 66.054 2.050 -2.174 -0.570 O8 BQZ 19 BQZ O9 O8 O 0 1 N N N 93.721 -17.268 64.542 4.055 -1.828 1.390 O9 BQZ 20 BQZ O10 O9 O 0 1 N N N 95.461 -19.312 63.647 5.090 0.566 0.306 O10 BQZ 21 BQZ O11 O10 O 0 1 N N N 94.451 -22.046 63.970 3.509 1.934 -1.593 O11 BQZ 22 BQZ O12 O11 O 0 1 N N N 91.707 -22.350 63.456 0.702 1.708 -1.365 O12 BQZ 23 BQZ H1 H1 H 0 1 N N N 86.649 -23.007 63.557 -3.984 1.130 -1.186 H1 BQZ 24 BQZ H2 H2 H 0 1 N N N 88.989 -22.317 63.198 -1.595 1.393 -0.636 H2 BQZ 25 BQZ H3 H3 H 0 1 N N N 87.295 -21.845 60.705 -3.239 3.190 -0.019 H3 BQZ 26 BQZ H4 H4 H 0 1 N N N 87.882 -23.429 61.316 -3.359 2.475 1.606 H4 BQZ 27 BQZ H5 H5 H 0 1 N N N 93.592 -20.819 62.531 2.755 1.850 0.329 H5 BQZ 28 BQZ H6 H6 H 0 1 N N N 91.124 -19.829 62.875 0.768 0.495 1.007 H6 BQZ 29 BQZ H7 H7 H 0 1 N N N 91.174 -17.874 64.316 1.390 -1.879 1.365 H7 BQZ 30 BQZ H8 H8 H 0 1 N N N 93.105 -18.323 62.911 3.037 -0.095 1.871 H8 BQZ 31 BQZ H9 H9 H 0 1 N N N 94.316 -19.765 65.320 3.989 -0.615 -0.982 H9 BQZ 32 BQZ H10 H10 H 0 1 N N N 92.272 -21.432 65.218 1.720 -0.025 -1.846 H10 BQZ 33 BQZ H11 H11 H 0 1 N N N 87.887 -21.942 65.413 -2.467 -0.737 -1.717 H11 BQZ 34 BQZ H12 H12 H 0 1 N N N 89.004 -18.647 63.764 -0.840 -1.365 1.603 H12 BQZ 35 BQZ H13 H13 H 0 1 N N N 86.761 -19.319 64.324 -3.212 -1.771 1.060 H13 BQZ 36 BQZ H14 H14 H 0 1 N N N 87.035 -19.420 66.615 -1.623 -3.443 0.427 H14 BQZ 37 BQZ H15 H15 H 0 1 N N N 85.960 -21.100 66.473 -4.155 -2.426 -1.664 H15 BQZ 38 BQZ H16 H16 H 0 1 N N N 85.048 -21.327 63.324 -5.339 -0.034 0.402 H16 BQZ 39 BQZ H17 H17 H 0 1 N N N 89.321 -22.493 59.720 -1.710 4.201 1.513 H17 BQZ 40 BQZ H18 H18 H 0 1 N N N 92.231 -18.043 66.430 2.627 -2.929 -0.388 H18 BQZ 41 BQZ H19 H19 H 0 1 N N N 93.107 -16.560 64.387 4.927 -1.545 1.694 H19 BQZ 42 BQZ H20 H20 H 0 1 N N N 95.800 -18.510 64.026 5.727 -0.110 0.576 H20 BQZ 43 BQZ H21 H21 H 0 1 N N N 95.337 -21.896 63.662 4.367 2.320 -1.370 H21 BQZ 44 BQZ H22 H22 H 0 1 N N N 90.828 -22.542 63.760 1.046 2.254 -2.085 H22 BQZ 45 # 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 BQZ O6 C6 SING N N 1 BQZ C6 C5 SING N N 2 BQZ O5 C5 SING N N 3 BQZ O5 C1 SING N N 4 BQZ C5 C4 SING N N 5 BQZ O4 C4 SING N N 6 BQZ O12 C12 SING N N 7 BQZ C4 C3 SING N N 8 BQZ C11 O11 SING N N 9 BQZ C11 C12 SING N N 10 BQZ C11 C10 SING N N 11 BQZ O10 C10 SING N N 12 BQZ C1 O1 SING N N 13 BQZ C1 C2 SING N N 14 BQZ C7 C12 SING N N 15 BQZ C7 O1 SING N N 16 BQZ C7 C8 SING N N 17 BQZ C9 C10 SING N N 18 BQZ C9 O9 SING N N 19 BQZ C9 C8 SING N N 20 BQZ C8 O8 SING N N 21 BQZ C2 C3 SING N N 22 BQZ C2 O2 SING N N 23 BQZ C3 O3 SING N N 24 BQZ C4 H1 SING N N 25 BQZ C5 H2 SING N N 26 BQZ C6 H3 SING N N 27 BQZ C6 H4 SING N N 28 BQZ C11 H5 SING N N 29 BQZ C7 H6 SING N N 30 BQZ C8 H7 SING N N 31 BQZ C9 H8 SING N N 32 BQZ C10 H9 SING N N 33 BQZ C12 H10 SING N N 34 BQZ C3 H11 SING N N 35 BQZ C1 H12 SING N N 36 BQZ C2 H13 SING N N 37 BQZ O2 H14 SING N N 38 BQZ O3 H15 SING N N 39 BQZ O4 H16 SING N N 40 BQZ O6 H17 SING N N 41 BQZ O8 H18 SING N N 42 BQZ O9 H19 SING N N 43 BQZ O10 H20 SING N N 44 BQZ O11 H21 SING N N 45 BQZ O12 H22 SING N N 46 # 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 BQZ InChI InChI 1.03 "InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1" BQZ InChIKey InChI 1.03 VCWMRQDBPZKXKG-DXNLKLAMSA-N BQZ SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" BQZ SMILES CACTVS 3.385 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O" BQZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O" BQZ SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)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 BQZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},2~{R},4~{S},5~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BQZ "Create component" 2017-10-12 EBI BQZ "Other modification" 2018-02-27 EBI BQZ "Initial release" 2018-04-18 RCSB #