data_MQT # _chem_comp.id MQT _chem_comp.name "methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C17 H22 O8" _chem_comp.mon_nstd_parent_comp_id SDY _chem_comp.pdbx_synonyms ;methyl 6-deoxy-1-seleno-beta-L-galactopyranoside; methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-taloside; methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-D-taloside; methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-taloside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-31 _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 354.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MQT _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 3T1L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 MQT "methyl 6-deoxy-1-seleno-beta-L-galactopyranoside" PDB ? 2 MQT "methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-taloside" PDB ? 3 MQT "methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-D-taloside" PDB ? 4 MQT "methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-taloside" 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 MQT C1 C1 C 0 1 N N R 20.575 -8.762 -1.534 -2.834 -0.222 1.007 C1 MQT 1 MQT O1 O1 O 0 1 N N N 21.515 -9.817 -1.354 -3.708 -1.352 1.051 O1 MQT 2 MQT C2 C2 C 0 1 N N S 19.155 -9.283 -1.374 -1.407 -0.692 0.712 C2 MQT 3 MQT O2 O2 O 0 1 N N N 19.010 -9.873 -0.079 -1.387 -1.425 -0.541 O2 MQT 4 MQT C3 C3 C 0 1 N N S 18.150 -8.148 -1.530 -0.488 0.529 0.607 C3 MQT 5 MQT O3 O3 O 0 1 N N N 16.856 -8.651 -1.185 0.853 0.098 0.254 O3 MQT 6 MQT C4 C4 C 0 1 N N S 18.506 -6.959 -0.636 -1.027 1.468 -0.477 C4 MQT 7 MQT O4 O4 O 0 1 N N N 18.162 -7.274 0.717 -0.996 0.804 -1.742 O4 MQT 8 MQT C5 C5 C 0 1 N N R 19.990 -6.595 -0.761 -2.468 1.854 -0.136 C5 MQT 9 MQT O5 O5 O 0 1 N N N 20.801 -7.752 -0.555 -3.263 0.671 -0.023 O5 MQT 10 MQT C6 C6 C 0 1 N N N 20.442 -5.519 0.228 -3.034 2.743 -1.245 C6 MQT 11 MQT O6 O6 O 0 1 N N N 21.860 -5.322 0.094 -4.336 3.199 -0.873 O6 MQT 12 MQT OAA OAA O 0 1 N N N 15.878 -7.399 -2.888 1.653 1.843 1.368 OAA MQT 13 MQT CAB CAB C 0 1 N N N 15.742 -8.270 -2.044 1.875 0.853 0.701 CAB MQT 14 MQT CAC CAC C 0 1 Y N N 14.422 -8.966 -1.866 3.267 0.475 0.381 CAC MQT 15 MQT CAD CAD C 0 1 Y N N 14.373 -10.232 -1.283 4.329 1.255 0.843 CAD MQT 16 MQT CAE CAE C 0 1 Y N N 13.149 -10.877 -1.113 5.627 0.897 0.540 CAE MQT 17 MQT CAF CAF C 0 1 Y N N 11.973 -10.260 -1.525 5.877 -0.232 -0.220 CAF MQT 18 MQT CAG CAG C 0 1 N N N 10.652 -10.959 -1.343 7.296 -0.617 -0.547 CAG MQT 19 MQT CAH CAH C 0 1 Y N N 12.020 -8.996 -2.105 4.829 -1.009 -0.681 CAH MQT 20 MQT CAI CAI C 0 1 Y N N 13.241 -8.350 -2.275 3.527 -0.666 -0.380 CAI MQT 21 MQT CAN CAN C 0 1 N N N 18.436 -11.212 -0.037 -1.591 -2.750 -0.476 CAN MQT 22 MQT OAO OAO O 0 1 N N N 18.170 -11.889 -1.152 -1.780 -3.280 0.593 OAO MQT 23 MQT CAP CAP C 0 1 N N N 18.177 -11.765 1.136 -1.583 -3.576 -1.736 CAP MQT 24 MQT CAS CAS C 0 1 N N N 22.831 -9.408 -1.726 -5.049 -1.036 1.432 CAS MQT 25 MQT H1 H1 H 0 1 N N N 20.702 -8.350 -2.546 -2.857 0.292 1.968 H1 MQT 26 MQT H2 H2 H 0 1 N N N 18.962 -10.036 -2.152 -1.063 -1.340 1.519 H2 MQT 27 MQT H3 H3 H 0 1 N N N 18.164 -7.790 -2.570 -0.463 1.050 1.564 H3 MQT 28 MQT H4 H4 H 0 1 N N N 17.932 -6.078 -0.960 -0.409 2.365 -0.521 H4 MQT 29 MQT HO4 HO4 H 0 1 N Y N 18.380 -6.540 1.279 -1.324 1.341 -2.476 HO4 MQT 30 MQT H5 H5 H 0 1 N N N 20.112 -6.194 -1.778 -2.486 2.396 0.809 H5 MQT 31 MQT H61 H6 H 0 1 N N N 19.917 -4.577 0.013 -2.378 3.601 -1.393 H61 MQT 32 MQT H62 H6A H 0 1 N N N 20.210 -5.840 1.254 -3.099 2.172 -2.171 H62 MQT 33 MQT HO6 HO6 H 0 1 N Y N 22.147 -4.654 0.706 -4.756 3.769 -1.531 HO6 MQT 34 MQT HAD HAD H 0 1 N N N 15.285 -10.714 -0.963 4.135 2.137 1.436 HAD MQT 35 MQT HAE HAE H 0 1 N N N 13.114 -11.857 -0.661 6.449 1.499 0.897 HAE MQT 36 MQT HAG HAG H 0 1 N N N 10.229 -10.696 -0.362 7.682 -1.276 0.231 HAG MQT 37 MQT HAGA HAGA H 0 0 N N N 9.959 -10.645 -2.137 7.321 -1.133 -1.506 HAGA MQT 38 MQT HAGB HAGB H 0 0 N N N 10.803 -12.047 -1.397 7.913 0.280 -0.600 HAGB MQT 39 MQT HAH HAH H 0 1 N N N 11.107 -8.515 -2.424 5.031 -1.889 -1.273 HAH MQT 40 MQT HAI HAI H 0 1 N N N 13.273 -7.369 -2.725 2.710 -1.276 -0.737 HAI MQT 41 MQT HAP HAP H 0 1 N N N 17.753 -12.768 0.983 -1.398 -2.929 -2.593 HAP MQT 42 MQT HAPA HAPA H 0 0 N N N 19.108 -11.845 1.717 -0.797 -4.329 -1.672 HAPA MQT 43 MQT HAPB HAPB H 0 0 N N N 17.455 -11.141 1.684 -2.549 -4.068 -1.854 HAPB MQT 44 MQT HAS HAS H 0 1 N N N 23.531 -10.243 -1.576 -5.472 -0.329 0.718 HAS MQT 45 MQT HASA HASA H 0 0 N N N 22.837 -9.111 -2.785 -5.648 -1.946 1.442 HASA MQT 46 MQT HASB HASB H 0 0 N N N 23.139 -8.555 -1.104 -5.048 -0.590 2.427 HASB MQT 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 MQT C1 O1 SING N N 1 MQT C1 C2 SING N N 2 MQT C1 O5 SING N N 3 MQT O1 CAS SING N N 4 MQT C2 O2 SING N N 5 MQT C2 C3 SING N N 6 MQT O2 CAN SING N N 7 MQT C3 O3 SING N N 8 MQT C3 C4 SING N N 9 MQT O3 CAB SING N N 10 MQT C4 O4 SING N N 11 MQT C4 C5 SING N N 12 MQT C5 O5 SING N N 13 MQT C5 C6 SING N N 14 MQT C6 O6 SING N N 15 MQT OAA CAB DOUB N N 16 MQT CAB CAC SING N N 17 MQT CAC CAD DOUB Y N 18 MQT CAC CAI SING Y N 19 MQT CAD CAE SING Y N 20 MQT CAE CAF DOUB Y N 21 MQT CAF CAG SING N N 22 MQT CAF CAH SING Y N 23 MQT CAH CAI DOUB Y N 24 MQT CAN OAO DOUB N N 25 MQT CAN CAP SING N N 26 MQT C1 H1 SING N N 27 MQT C2 H2 SING N N 28 MQT C3 H3 SING N N 29 MQT C4 H4 SING N N 30 MQT O4 HO4 SING N N 31 MQT C5 H5 SING N N 32 MQT C6 H61 SING N N 33 MQT C6 H62 SING N N 34 MQT O6 HO6 SING N N 35 MQT CAD HAD SING N N 36 MQT CAE HAE SING N N 37 MQT CAG HAG SING N N 38 MQT CAG HAGA SING N N 39 MQT CAG HAGB SING N N 40 MQT CAH HAH SING N N 41 MQT CAI HAI SING N N 42 MQT CAP HAP SING N N 43 MQT CAP HAPA SING N N 44 MQT CAP HAPB SING N N 45 MQT CAS HAS SING N N 46 MQT CAS HASA SING N N 47 MQT CAS HASB 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 MQT SMILES ACDLabs 12.01 "O=C(OC1C(O)C(OC(OC)C1OC(=O)C)CO)c2ccc(cc2)C" MQT InChI InChI 1.03 "InChI=1S/C17H22O8/c1-9-4-6-11(7-5-9)16(21)25-14-13(20)12(8-18)24-17(22-3)15(14)23-10(2)19/h4-7,12-15,17-18,20H,8H2,1-3H3/t12-,13+,14+,15+,17-/m1/s1" MQT InChIKey InChI 1.03 IYJMKTZAMJWCQH-JLHDYFKBSA-N MQT SMILES_CANONICAL CACTVS 3.370 "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O" MQT SMILES CACTVS 3.370 "CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(C)cc2)[CH]1OC(C)=O" MQT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)C)OC)CO)O" MQT SMILES "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)C)OC)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 MQT "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyranoside" MQT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2R,3S,4S,5S,6R)-5-acetyloxy-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl] 4-methylbenzoate" # _pdbx_chem_comp_related.comp_id MQT _pdbx_chem_comp_related.related_comp_id SDY _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 MQT C1 SDY C1 "Carbohydrate core" 2 MQT C2 SDY C2 "Carbohydrate core" 3 MQT C3 SDY C3 "Carbohydrate core" 4 MQT C4 SDY C4 "Carbohydrate core" 5 MQT C5 SDY C5 "Carbohydrate core" 6 MQT C6 SDY C6 "Carbohydrate core" 7 MQT O1 SDY O1 "Carbohydrate core" 8 MQT O2 SDY O2 "Carbohydrate core" 9 MQT O3 SDY O3 "Carbohydrate core" 10 MQT O4 SDY O4 "Carbohydrate core" 11 MQT O5 SDY O5 "Carbohydrate core" 12 MQT O6 SDY O6 "Carbohydrate core" 13 MQT H1 SDY H1 "Carbohydrate core" 14 MQT H2 SDY H2 "Carbohydrate core" 15 MQT H3 SDY H3 "Carbohydrate core" 16 MQT H4 SDY H4 "Carbohydrate core" 17 MQT H5 SDY H5 "Carbohydrate core" 18 MQT H61 SDY H61 "Carbohydrate core" 19 MQT H62 SDY H62 "Carbohydrate core" 20 MQT HO4 SDY HO4 "Carbohydrate core" 21 MQT HO6 SDY 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 MQT "CARBOHYDRATE ISOMER" D PDB ? MQT "CARBOHYDRATE RING" pyranose PDB ? MQT "CARBOHYDRATE ANOMER" beta PDB ? MQT "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 MQT "Create component" 2011-08-31 PDBJ MQT "Other modification" 2020-07-03 RCSB MQT "Modify parent residue" 2020-07-17 RCSB MQT "Modify synonyms" 2020-07-17 RCSB MQT "Modify internal type" 2020-07-17 RCSB MQT "Modify linking type" 2020-07-17 RCSB MQT "Modify atom id" 2020-07-17 RCSB MQT "Modify component atom id" 2020-07-17 RCSB MQT "Modify leaving atom flag" 2020-07-17 RCSB ##