data_5QP # _chem_comp.id 5QP _chem_comp.name "(1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H24 O10" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ;(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{R},2~{S},3~{R},5~{S},6~{R})-2-(hydroxymethyl)-3,5,6-tris(oxida nyl)cyclohexyl]oxy-oxane-3,4,5-triol; gluosyl epi-cyclophellitol (bound form); (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucoside; (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl D-glucoside; (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-10 _chem_comp.pdbx_modified_date 2020-07-17 _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 340.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5QP _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 5EMY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 5QP ;(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{R},2~{S},3~{R},5~{S},6~{R})-2-(hydroxymethyl)-3,5,6-tris(oxida nyl)cyclohexyl]oxy-oxane-3,4,5-triol ; PDB ? 2 5QP "gluosyl epi-cyclophellitol (bound form)" PDB ? 3 5QP "(1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucoside" PDB ? 4 5QP "(1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl D-glucoside" PDB ? 5 5QP "(1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl glucoside" PDB ? # # 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 5QP O2 O2 O 0 1 N N N -12.070 -15.362 26.450 1.728 -2.858 1.059 O2 5QP 1 5QP C2 C2 C 0 1 N N R -13.269 -15.970 26.345 2.192 -1.862 0.145 C2 5QP 2 5QP C3 C3 C 0 1 N N S -13.238 -17.165 27.084 2.965 -0.784 0.910 C3 5QP 3 5QP O3 O3 O 0 1 N N N -12.948 -16.881 28.441 4.125 -1.364 1.512 O3 5QP 4 5QP C4 C4 C 0 1 N N S -14.457 -17.830 26.982 3.390 0.315 -0.068 C4 5QP 5 5QP O4 O4 O 0 1 N N N -14.411 -19.013 27.656 4.049 1.362 0.648 O4 5QP 6 5QP C5 C5 C 0 1 N N R -14.740 -18.028 25.584 2.148 0.876 -0.765 C5 5QP 7 5QP C6 C6 C 0 1 N N N -16.003 -18.793 25.372 2.569 1.934 -1.786 C6 5QP 8 5QP O6 O6 O 0 1 N N N -17.166 -18.056 25.836 1.405 2.539 -2.353 O6 5QP 9 5QP O5 O5 O 0 1 N N N -14.818 -16.897 24.950 1.458 -0.184 -1.431 O5 5QP 10 5QP C1 C1 C 0 1 N N S -13.676 -16.129 24.954 0.996 -1.218 -0.561 C1 5QP 11 5QP O1 O1 O 0 1 N N N -12.660 -16.624 24.099 0.112 -0.660 0.414 O1 5QP 12 5QP CAX CAX C 0 1 N N R -12.820 -16.523 22.670 -1.163 -0.278 -0.108 CAX 5QP 13 5QP CAT CAT C 0 1 N N R -12.152 -15.356 22.107 -2.094 -1.492 -0.118 CAT 5QP 14 5QP OAI OAI O 0 1 N N N -12.687 -14.193 22.461 -1.531 -2.518 -0.939 OAI 5QP 15 5QP CAO CAO C 0 1 N N S -12.208 -15.345 20.656 -3.458 -1.084 -0.677 CAO 5QP 16 5QP OAD OAD O 0 1 N N N -11.390 -14.277 20.256 -4.328 -2.217 -0.686 OAD 5QP 17 5QP CAN CAN C 0 1 N N N -11.874 -16.483 20.009 -4.061 0.014 0.202 CAN 5QP 18 5QP CAR CAR C 0 1 N N R -12.484 -17.612 20.687 -3.130 1.228 0.212 CAR 5QP 19 5QP OAG OAG O 0 1 N N N -11.913 -18.719 20.134 -3.693 2.254 1.033 OAG 5QP 20 5QP CAV CAV C 0 1 N N S -12.278 -17.646 22.073 -1.765 0.819 0.771 CAV 5QP 21 5QP CAK CAK C 0 1 N N N -12.780 -18.948 22.687 -0.834 2.033 0.781 CAK 5QP 22 5QP OAB OAB O 0 1 N N N -13.990 -19.104 22.494 -1.336 3.011 1.694 OAB 5QP 23 5QP HO2 H21 H 0 1 N Y N -11.838 -15.275 27.367 1.229 -3.573 0.642 HO2 5QP 24 5QP H2 H22 H 0 1 N N N -14.019 -15.318 26.816 2.846 -2.324 -0.595 H2 5QP 25 5QP H3 H31 H 0 1 N N N -12.443 -17.810 26.682 2.327 -0.359 1.685 H3 5QP 26 5QP HO3 H32 H 0 1 N Y N -12.928 -17.691 28.937 3.930 -2.073 2.139 HO3 5QP 27 5QP H4 H41 H 0 1 N N N -15.248 -17.196 27.409 4.069 -0.101 -0.811 H4 5QP 28 5QP HO4 H42 H 0 1 N Y N -14.223 -18.849 28.573 4.844 1.077 1.119 HO4 5QP 29 5QP H5 H51 H 0 1 N N N -13.924 -18.632 25.162 1.488 1.329 -0.024 H5 5QP 30 5QP H61 H62 H 0 1 N N N -16.118 -18.999 24.298 3.171 2.696 -1.293 H61 5QP 31 5QP H62 H61 H 0 1 N N N -15.940 -19.743 25.923 3.155 1.463 -2.576 H62 5QP 32 5QP HO6 H63 H 0 1 N Y N -17.949 -18.572 25.685 1.597 3.221 -3.011 HO6 5QP 33 5QP H1 H11 H 0 1 N N N -13.947 -15.127 24.589 0.467 -1.973 -1.142 H1 5QP 34 5QP HAX1 HAX1 H 0 0 N N N -13.893 -16.460 22.436 -1.041 0.095 -1.125 HAX1 5QP 35 5QP HAT1 HAT1 H 0 0 N N N -11.095 -15.389 22.409 -2.215 -1.866 0.899 HAT1 5QP 36 5QP HAI1 HAI1 H 0 0 N N N -12.688 -14.120 23.408 -2.069 -3.319 -0.992 HAI1 5QP 37 5QP HAO1 HAO1 H 0 0 N N N -13.241 -15.087 20.381 -3.337 -0.710 -1.694 HAO1 5QP 38 5QP HAD1 HAD1 H 0 0 N N N -11.644 -13.490 20.724 -5.213 -2.031 -1.029 HAD1 5QP 39 5QP HAN1 HAN1 H 0 0 N N N -12.237 -16.437 18.972 -5.033 0.306 -0.196 HAN1 5QP 40 5QP H1A H1 H 0 1 N Y N -10.780 -16.600 20.010 -4.182 -0.359 1.219 H1A 5QP 41 5QP HAR1 HAR1 H 0 0 N N N -13.564 -17.605 20.480 -3.009 1.602 -0.805 HAR1 5QP 42 5QP HAG1 HAG1 H 0 0 N N N -12.274 -19.498 20.540 -4.560 2.562 0.737 HAG1 5QP 43 5QP HAV1 HAV1 H 0 0 N N N -11.192 -17.627 22.247 -1.886 0.446 1.788 HAV1 5QP 44 5QP HAK1 HAK1 H 0 0 N N N -12.235 -19.790 22.235 0.163 1.723 1.093 HAK1 5QP 45 5QP HAK2 HAK2 H 0 0 N N N -12.591 -18.928 23.770 -0.785 2.462 -0.220 HAK2 5QP 46 5QP HAB1 HAB1 H 0 0 N N N -14.271 -19.922 22.888 -0.794 3.810 1.752 HAB1 5QP 47 # # 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 5QP CAN CAO SING N N 1 5QP CAN CAR SING N N 2 5QP OAG CAR SING N N 3 5QP OAD CAO SING N N 4 5QP CAO CAT SING N N 5 5QP CAR CAV SING N N 6 5QP CAV CAX SING N N 7 5QP CAV CAK SING N N 8 5QP CAT OAI SING N N 9 5QP CAT CAX SING N N 10 5QP OAB CAK SING N N 11 5QP CAX O1 SING N N 12 5QP O1 C1 SING N N 13 5QP O5 C1 SING N N 14 5QP O5 C5 SING N N 15 5QP C1 C2 SING N N 16 5QP C6 C5 SING N N 17 5QP C6 O6 SING N N 18 5QP C5 C4 SING N N 19 5QP C2 O2 SING N N 20 5QP C2 C3 SING N N 21 5QP C4 C3 SING N N 22 5QP C4 O4 SING N N 23 5QP C3 O3 SING N N 24 5QP O2 HO2 SING N N 25 5QP C2 H2 SING N N 26 5QP C3 H3 SING N N 27 5QP O3 HO3 SING N N 28 5QP C4 H4 SING N N 29 5QP O4 HO4 SING N N 30 5QP C5 H5 SING N N 31 5QP C6 H61 SING N N 32 5QP C6 H62 SING N N 33 5QP O6 HO6 SING N N 34 5QP C1 H1 SING N N 35 5QP CAX HAX1 SING N N 36 5QP CAT HAT1 SING N N 37 5QP OAI HAI1 SING N N 38 5QP CAO HAO1 SING N N 39 5QP OAD HAD1 SING N N 40 5QP CAN HAN1 SING N N 41 5QP CAN H1A SING N N 42 5QP CAR HAR1 SING N N 43 5QP OAG HAG1 SING N N 44 5QP CAV HAV1 SING N N 45 5QP CAK HAK1 SING N N 46 5QP CAK HAK2 SING N N 47 5QP OAB HAB1 SING N N 48 # # 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 5QP InChI InChI 1.03 "InChI=1S/C13H24O10/c14-2-4-5(16)1-6(17)8(18)12(4)23-13-11(21)10(20)9(19)7(3-15)22-13/h4-21H,1-3H2/t4-,5+,6-,7+,8+,9+,10-,11+,12+,13+/m0/s1" 5QP InChIKey InChI 1.03 POWCVSWKDOOEBI-FELRGSJNSA-N 5QP SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C[C@@H](O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" 5QP SMILES CACTVS 3.385 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO)[CH](O)[CH](O)[CH]1O" 5QP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O" 5QP SMILES "OpenEye OEToolkits" 2.0.4 "C1C(C(C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O)CO)O" # _pdbx_chem_comp_identifier.comp_id 5QP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier ;(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{R},2~{S},3~{R},5~{S},6~{R})-2-(hydroxymethyl)-3,5,6-tris(oxida nyl)cyclohexyl]oxy-oxane-3,4,5-triol ; # _pdbx_chem_comp_related.comp_id 5QP _pdbx_chem_comp_related.related_comp_id GLC _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 5QP C1 GLC C1 "Carbohydrate core" 2 5QP C2 GLC C2 "Carbohydrate core" 3 5QP C3 GLC C3 "Carbohydrate core" 4 5QP C4 GLC C4 "Carbohydrate core" 5 5QP C5 GLC C5 "Carbohydrate core" 6 5QP C6 GLC C6 "Carbohydrate core" 7 5QP O1 GLC O1 "Carbohydrate core" 8 5QP O2 GLC O2 "Carbohydrate core" 9 5QP O3 GLC O3 "Carbohydrate core" 10 5QP O4 GLC O4 "Carbohydrate core" 11 5QP O5 GLC O5 "Carbohydrate core" 12 5QP O6 GLC O6 "Carbohydrate core" 13 5QP H1 GLC H1 "Carbohydrate core" 14 5QP HO2 GLC HO2 "Carbohydrate core" 15 5QP H2 GLC H2 "Carbohydrate core" 16 5QP H3 GLC H3 "Carbohydrate core" 17 5QP HO3 GLC HO3 "Carbohydrate core" 18 5QP H4 GLC H4 "Carbohydrate core" 19 5QP HO4 GLC HO4 "Carbohydrate core" 20 5QP H5 GLC H5 "Carbohydrate core" 21 5QP H62 GLC H62 "Carbohydrate core" 22 5QP H61 GLC H61 "Carbohydrate core" 23 5QP HO6 GLC HO6 "Carbohydrate core" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support 5QP "CARBOHYDRATE ISOMER" D PDB ? 5QP "CARBOHYDRATE RING" pyranose PDB ? 5QP "CARBOHYDRATE ANOMER" alpha PDB ? 5QP "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5QP "Create component" 2015-11-10 RCSB 5QP "Initial release" 2016-07-06 RCSB 5QP "Other modification" 2020-07-03 RCSB 5QP "Modify parent residue" 2020-07-17 RCSB 5QP "Modify name" 2020-07-17 RCSB 5QP "Modify synonyms" 2020-07-17 RCSB 5QP "Modify internal type" 2020-07-17 RCSB 5QP "Modify linking type" 2020-07-17 RCSB 5QP "Modify atom id" 2020-07-17 RCSB 5QP "Modify component atom id" 2020-07-17 RCSB 5QP "Modify leaving atom flag" 2020-07-17 RCSB ##