data_17S # _chem_comp.id 17S _chem_comp.name "N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 371.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 17S _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 3MRX _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 17S C1 C1 C 0 1 N N R 33.400 22.819 27.881 -2.319 0.215 -0.437 C1 17S 1 17S N1 N1 N 0 1 N N N 34.462 23.287 28.798 -0.916 0.635 -0.401 N1 17S 2 17S S1 S1 S 0 1 N N N 32.573 24.360 30.389 -1.827 3.083 -0.886 S1 17S 3 17S C2 C2 C 0 1 N N R 33.724 23.065 26.405 -2.417 -1.185 -1.047 C2 17S 4 17S N2 N2 N 0 1 N N N 35.262 24.292 30.667 0.696 2.316 -0.564 N2 17S 5 17S O2 O2 O 0 1 N N N 33.856 24.471 26.181 -1.946 -1.153 -2.396 O2 17S 6 17S C3 C3 C 0 1 N N S 32.626 22.453 25.510 -3.879 -1.642 -1.026 C3 17S 7 17S N3 N3 N 0 1 N N N 35.212 24.911 31.729 1.704 1.372 -0.327 N3 17S 8 17S O3 O3 O 0 1 N N N 32.991 22.531 24.132 -3.971 -2.977 -1.526 O3 17S 9 17S C4 C4 C 0 1 N N S 32.380 20.980 25.866 -4.395 -1.599 0.416 C4 17S 10 17S O4 O4 O 0 1 N N N 31.228 20.502 25.165 -5.779 -1.953 0.439 O4 17S 11 17S C5 C5 C 0 1 N N R 32.180 20.805 27.387 -4.220 -0.182 0.970 C5 17S 12 17S O5 O5 O 0 1 N N N 33.295 21.387 28.102 -2.843 0.192 0.892 O5 17S 13 17S C6 C6 C 0 1 N N N 32.080 19.337 27.793 -4.678 -0.145 2.429 C6 17S 14 17S O6 O6 O 0 1 N N N 33.132 18.598 27.167 -4.625 1.199 2.911 O6 17S 15 17S C7 C7 C 0 1 N N N 34.204 23.949 29.925 -0.595 1.929 -0.597 C7 17S 16 17S O7 O7 O 0 1 N N N 36.749 27.805 37.210 6.979 -2.030 0.653 O7 17S 17 17S C8 C8 C 0 1 N N N 36.371 25.173 32.325 2.947 1.745 -0.295 C8 17S 18 17S C9 C9 C 0 1 Y N N 36.477 25.847 33.537 4.007 0.751 -0.046 C9 17S 19 17S C10 C10 C 0 1 Y N N 35.342 26.058 34.323 3.677 -0.592 0.151 C10 17S 20 17S C11 C11 C 0 1 Y N N 35.458 26.720 35.543 4.672 -1.517 0.384 C11 17S 21 17S C12 C12 C 0 1 Y N N 36.700 27.160 35.999 6.001 -1.115 0.423 C12 17S 22 17S C13 C13 C 0 1 Y N N 37.838 26.938 35.213 6.334 0.219 0.228 C13 17S 23 17S C14 C14 C 0 1 Y N N 37.730 26.277 33.984 5.346 1.150 -0.011 C14 17S 24 17S C15 C15 C 0 1 N N N 38.042 28.341 37.552 8.324 -1.549 0.680 C15 17S 25 17S H1 H1 H 0 1 N N N 32.471 23.370 28.089 -2.893 0.917 -1.042 H1 17S 26 17S HN1 HN1 H 0 1 N N N 35.415 23.098 28.562 -0.218 -0.018 -0.237 HN1 17S 27 17S H2 H2 H 0 1 N N N 34.675 22.577 26.145 -1.811 -1.880 -0.466 H2 17S 28 17S HN2 HN2 H 0 1 N N N 36.165 24.024 30.332 0.927 3.247 -0.704 HN2 17S 29 17S HO2 HO2 H 0 1 N N N 34.057 24.629 25.266 -1.026 -0.867 -2.484 HO2 17S 30 17S H3 H3 H 0 1 N N N 31.707 23.032 25.685 -4.478 -0.976 -1.648 H3 17S 31 17S HO3 HO3 H 0 1 N N N 32.303 22.150 23.600 -3.654 -3.079 -2.434 HO3 17S 32 17S H4 H4 H 0 1 N N N 33.263 20.396 25.566 -3.828 -2.301 1.027 H4 17S 33 17S HO4 HO4 H 0 1 N N N 31.078 19.591 25.387 -5.964 -2.838 0.096 HO4 17S 34 17S H5 H5 H 0 1 N N N 31.236 21.309 27.641 -4.820 0.514 0.383 H5 17S 35 17S H6 H6 H 0 1 N N N 32.171 19.251 28.886 -5.701 -0.516 2.499 H6 17S 36 17S H6A H6A H 0 1 N N N 31.108 18.933 27.474 -4.022 -0.773 3.032 H6A 17S 37 17S HO6 HO6 H 0 1 N N N 33.071 17.684 27.419 -4.902 1.298 3.832 HO6 17S 38 17S H8 H8 H 0 1 N N N 37.279 24.845 31.842 3.204 2.782 -0.452 H8 17S 39 17S H10 H10 H 0 1 N N N 34.377 25.709 33.986 2.644 -0.905 0.122 H10 17S 40 17S H11 H11 H 0 1 N N N 34.577 26.894 36.142 4.418 -2.555 0.537 H11 17S 41 17S H13 H13 H 0 1 N N N 38.803 27.279 35.557 7.369 0.527 0.260 H13 17S 42 17S H14 H14 H 0 1 N N N 38.610 26.100 33.384 5.606 2.186 -0.168 H14 17S 43 17S H15 H15 H 0 1 N N N 37.986 28.837 38.532 9.003 -2.380 0.873 H15 17S 44 17S H15A H15A H 0 0 N N N 38.777 27.524 37.596 8.567 -1.096 -0.281 H15A 17S 45 17S H15B H15B H 0 0 N N N 38.350 29.071 36.789 8.428 -0.805 1.470 H15B 17S 46 # # 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 17S C2 C1 SING N N 1 17S C1 O5 SING N N 2 17S C1 N1 SING N N 3 17S C1 H1 SING N N 4 17S N1 C7 SING N N 5 17S N1 HN1 SING N N 6 17S C7 S1 DOUB N N 7 17S C3 C2 SING N N 8 17S O2 C2 SING N N 9 17S C2 H2 SING N N 10 17S C7 N2 SING N N 11 17S N2 N3 SING N N 12 17S N2 HN2 SING N N 13 17S O2 HO2 SING N N 14 17S O3 C3 SING N E 15 17S C3 C4 SING N N 16 17S C3 H3 SING N N 17 17S N3 C8 DOUB N N 18 17S O3 HO3 SING N N 19 17S O4 C4 SING N N 20 17S C4 C5 SING N N 21 17S C4 H4 SING N N 22 17S O4 HO4 SING N N 23 17S C5 C6 SING N N 24 17S C5 O5 SING N N 25 17S C5 H5 SING N N 26 17S O6 C6 SING N N 27 17S C6 H6 SING N N 28 17S C6 H6A SING N N 29 17S O6 HO6 SING N N 30 17S C12 O7 SING N N 31 17S O7 C15 SING N N 32 17S C8 C9 SING N N 33 17S C8 H8 SING N N 34 17S C9 C14 DOUB Y N 35 17S C9 C10 SING Y N 36 17S C10 C11 DOUB Y N 37 17S C10 H10 SING N N 38 17S C11 C12 SING Y N 39 17S C11 H11 SING N N 40 17S C13 C12 DOUB Y N 41 17S C14 C13 SING Y N 42 17S C13 H13 SING N N 43 17S C14 H14 SING N N 44 17S C15 H15 SING N N 45 17S C15 H15A SING N N 46 17S C15 H15B SING N N 47 # # 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 17S SMILES ACDLabs 12.01 "S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(OC)cc2" 17S SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)/C=N/NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" 17S SMILES CACTVS 3.370 "COc1ccc(cc1)C=NNC(=S)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O" 17S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" 17S SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O" 17S InChI InChI 1.03 "InChI=1S/C15H21N3O6S/c1-23-9-4-2-8(3-5-9)6-16-18-15(25)17-14-13(22)12(21)11(20)10(7-19)24-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,25)/b16-6+/t10-,11-,12+,13-,14-/m1/s1" 17S InChIKey InChI 1.03 GYJJQSIJOBTFIF-VSZQLFBDSA-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 17S "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[(2E)-2-(4-methoxybenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine" 17S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 17S "Create component" 2010-05-03 RCSB 17S "Modify aromatic_flag" 2011-06-04 RCSB 17S "Modify descriptor" 2011-06-04 RCSB 17S "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 17S _pdbx_chem_comp_synonyms.name "4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##