data_Z2T # _chem_comp.id Z2T _chem_comp.name "(1S)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl)-D-glucitol" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H17 Cl O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-01 _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 320.723 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z2T _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 3NP9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 Z2T C1A C1 C 0 1 Y N N 33.638 23.978 30.133 1.656 -0.850 -0.585 C1A Z2T 1 Z2T O1 O1 O 0 1 N N N 32.291 24.135 30.335 1.302 -2.015 -1.191 O1 Z2T 2 Z2T C2A C2 C 0 1 Y N N 34.127 23.439 28.946 0.678 0.041 -0.171 C2A Z2T 3 Z2T C3A C3 C 0 1 Y N N 35.502 23.286 28.763 1.037 1.225 0.445 C3A Z2T 4 Z2T C4A C4 C 0 1 Y N N 36.396 23.684 29.758 2.376 1.521 0.650 C4A Z2T 5 Z2T O4A O4 O 0 1 N N N 37.729 23.525 29.538 2.729 2.686 1.256 O4A Z2T 6 Z2T C5A C5 C 0 1 Y N N 35.908 24.231 30.946 3.355 0.630 0.237 C5A Z2T 7 Z2T C6A C6 C 0 1 Y N N 34.532 24.376 31.122 2.996 -0.556 -0.375 C6A Z2T 8 Z2T CL6 CL6 CL 0 1 N N N 33.905 25.034 32.582 4.221 -1.674 -0.887 CL6 Z2T 9 Z2T C7 C7 C 0 1 N N N 38.532 23.689 30.710 4.126 2.927 1.435 C7 Z2T 10 Z2T C1 "C1'" C 0 1 N N S 33.146 22.983 27.867 -0.778 -0.281 -0.393 C1 Z2T 11 Z2T C2 "C2'" C 0 1 N N R 33.610 23.159 26.415 -1.290 -1.149 0.759 C2 Z2T 12 Z2T O2 "O2'" O 0 1 N N N 33.865 24.547 26.136 -0.576 -2.387 0.778 O2 Z2T 13 Z2T C3 "C3'" C 0 1 N N R 32.549 22.568 25.464 -2.784 -1.422 0.557 C3 Z2T 14 Z2T O3 "O3'" O 0 1 N N N 33.007 22.642 24.113 -3.287 -2.170 1.665 O3 Z2T 15 Z2T C4 "C4'" C 0 1 N N S 32.243 21.103 25.823 -3.527 -0.086 0.460 C4 Z2T 16 Z2T O4 "O4'" O 0 1 N N N 31.083 20.664 25.111 -4.911 -0.327 0.199 O4 Z2T 17 Z2T C5 "C5'" C 0 1 N N R 31.998 20.918 27.337 -2.928 0.741 -0.680 C5 Z2T 18 Z2T O5 "O5'" O 0 1 N N N 33.038 21.549 28.129 -1.531 0.932 -0.446 O5 Z2T 19 Z2T C6 "C6'" C 0 1 N N N 31.926 19.436 27.748 -3.625 2.102 -0.744 C6 Z2T 20 Z2T O6 "O6'" O 0 1 N N N 33.040 18.721 27.196 -3.149 2.828 -1.879 O6 Z2T 21 Z2T HO1 HO1 H 0 1 N N N 32.141 24.514 31.193 1.164 -2.751 -0.579 HO1 Z2T 22 Z2T H3A H3 H 0 1 N N N 35.877 22.857 27.845 0.275 1.919 0.767 H3A Z2T 23 Z2T H5A H5 H 0 1 N N N 36.591 24.540 31.723 4.398 0.861 0.397 H5A Z2T 24 Z2T H7 H7 H 0 1 N N N 39.592 23.546 30.452 4.620 2.941 0.463 H7 Z2T 25 Z2T H7A H7A H 0 1 N N N 38.387 24.701 31.115 4.269 3.888 1.929 H7A Z2T 26 Z2T H7B H7B H 0 1 N N N 38.235 22.946 31.465 4.556 2.135 2.049 H7B Z2T 27 Z2T H1 "H1'" H 0 1 N N N 32.226 23.583 27.931 -0.891 -0.820 -1.334 H1 Z2T 28 Z2T H2 "H2'" H 0 1 N N N 34.554 22.617 26.257 -1.140 -0.627 1.704 H2 Z2T 29 Z2T HO2 "HO2'" H 0 1 N Y N 34.151 24.642 25.235 -0.850 -2.988 1.485 HO2 Z2T 30 Z2T H3 "H3'" H 0 1 N N N 31.626 23.157 25.573 -2.930 -1.988 -0.363 H3 Z2T 31 Z2T HO3 "HO3'" H 0 1 N Y N 32.348 22.276 23.534 -4.230 -2.379 1.604 HO3 Z2T 32 Z2T H4 "H4'" H 0 1 N N N 33.121 20.505 25.539 -3.422 0.458 1.399 H4 Z2T 33 Z2T HO4 "HO4'" H 0 1 N Y N 30.897 19.760 25.335 -5.354 -0.851 0.881 HO4 Z2T 34 Z2T H5 "H5'" H 0 1 N N N 31.027 21.396 27.533 -3.070 0.215 -1.624 H5 Z2T 35 Z2T H61 "H6'" H 0 1 N N N 31.953 19.361 28.845 -4.702 1.955 -0.833 H61 Z2T 36 Z2T H62 "H6'A" H 0 1 N N N 30.990 18.999 27.371 -3.409 2.664 0.164 H62 Z2T 37 Z2T HO6 "HO6'" H 0 1 N Y N 32.990 17.808 27.453 -3.548 3.702 -1.983 HO6 Z2T 38 # # 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 Z2T C2A C1A DOUB Y N 1 Z2T C1A O1 SING N N 2 Z2T C1A C6A SING Y N 3 Z2T O1 HO1 SING N N 4 Z2T C1 C2A SING N N 5 Z2T C3A C2A SING Y N 6 Z2T C3A C4A DOUB Y N 7 Z2T C3A H3A SING N N 8 Z2T O4A C4A SING N N 9 Z2T C4A C5A SING Y N 10 Z2T O4A C7 SING N N 11 Z2T C5A C6A DOUB Y N 12 Z2T C5A H5A SING N N 13 Z2T C6A CL6 SING N N 14 Z2T C7 H7 SING N N 15 Z2T C7 H7A SING N N 16 Z2T C7 H7B SING N N 17 Z2T C2 C1 SING N N 18 Z2T C1 O5 SING N N 19 Z2T C1 H1 SING N N 20 Z2T C3 C2 SING N N 21 Z2T O2 C2 SING N N 22 Z2T C2 H2 SING N N 23 Z2T O2 HO2 SING N N 24 Z2T O3 C3 SING N N 25 Z2T C3 C4 SING N N 26 Z2T C3 H3 SING N N 27 Z2T O3 HO3 SING N N 28 Z2T O4 C4 SING N N 29 Z2T C4 C5 SING N N 30 Z2T C4 H4 SING N N 31 Z2T O4 HO4 SING N N 32 Z2T C5 C6 SING N N 33 Z2T C5 O5 SING N N 34 Z2T C5 H5 SING N N 35 Z2T O6 C6 SING N N 36 Z2T C6 H61 SING N N 37 Z2T C6 H62 SING N N 38 Z2T O6 HO6 SING N N 39 # # 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 Z2T SMILES ACDLabs 12.01 "Clc1cc(OC)cc(c1O)C2OC(CO)C(O)C(O)C2O" Z2T SMILES_CANONICAL CACTVS 3.370 "COc1cc(Cl)c(O)c(c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" Z2T SMILES CACTVS 3.370 "COc1cc(Cl)c(O)c(c1)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O" Z2T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cc(c(c(c1)Cl)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" Z2T SMILES "OpenEye OEToolkits" 1.7.0 "COc1cc(c(c(c1)Cl)O)C2C(C(C(C(O2)CO)O)O)O" Z2T InChI InChI 1.03 "InChI=1S/C13H17ClO7/c1-20-5-2-6(9(16)7(14)3-5)13-12(19)11(18)10(17)8(4-15)21-13/h2-3,8,10-13,15-19H,4H2,1H3/t8-,10-,11+,12-,13+/m1/s1" Z2T InChIKey InChI 1.03 MBLREHINSXJTTD-ZMHPAJMFSA-N # # 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 Z2T "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl)-D-glucitol" Z2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxy-phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol" # # 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 Z2T "CARBOHYDRATE ISOMER" D PDB ? Z2T "CARBOHYDRATE RING" pyranose PDB ? Z2T "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 Z2T "Create component" 2010-07-01 RCSB Z2T "Modify aromatic_flag" 2011-06-04 RCSB Z2T "Modify descriptor" 2011-06-04 RCSB Z2T "Other modification" 2020-07-03 RCSB Z2T "Modify internal type" 2020-07-17 RCSB Z2T "Modify linking type" 2020-07-17 RCSB Z2T "Modify atom id" 2020-07-17 RCSB Z2T "Modify component atom id" 2020-07-17 RCSB Z2T "Modify leaving atom flag" 2020-07-17 RCSB ##