data_24S # _chem_comp.id 24S _chem_comp.name "N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H18 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone; N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine; N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine; N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-03 _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 386.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 24S _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 3MSC _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 24S "2-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone" PDB ? 2 24S "N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine" PDB ? 3 24S "N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine" PDB ? 4 24S "N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine" 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 24S C1 C1 C 0 1 N N R 18.958 13.190 58.447 2.388 -0.292 0.332 C1 24S 1 24S C2 C2 C 0 1 N N R 17.644 13.525 59.178 3.131 -1.615 0.130 C2 24S 2 24S O2 O2 O 0 1 N N N 16.896 14.485 58.417 2.665 -2.574 1.081 O2 24S 3 24S C3 C3 C 0 1 N N S 17.980 14.120 60.558 4.632 -1.384 0.330 C3 24S 4 24S O3 O3 O 0 1 N N N 16.783 14.397 61.288 5.341 -2.598 0.072 O3 24S 5 24S C4 C4 C 0 1 N N S 18.916 13.196 61.361 5.104 -0.298 -0.641 C4 24S 6 24S O4 O4 O 0 1 N N N 19.345 13.869 62.561 6.488 -0.023 -0.414 O4 24S 7 24S C5 C5 C 0 1 N N R 20.139 12.784 60.508 4.285 0.974 -0.410 C5 24S 8 24S O5 O5 O 0 1 N N N 19.705 12.225 59.229 2.897 0.683 -0.581 O5 24S 9 24S C6 C6 C 0 1 N N N 21.019 11.764 61.248 4.709 2.045 -1.417 C6 24S 10 24S O6 O6 O 0 1 N N N 21.806 11.023 60.308 4.029 3.268 -1.127 O6 24S 11 24S NAL NAL N 0 1 N N N 18.745 12.649 57.091 0.958 -0.492 0.086 NAL 24S 12 24S CAM CAM C 0 1 N N N 18.649 13.432 56.015 0.048 0.189 0.810 CAM 24S 13 24S NAN NAN N 0 1 N N N 18.467 12.865 54.830 -1.268 0.005 0.584 NAN 24S 14 24S SAO SAO S 0 1 N N N 18.755 15.162 56.118 0.563 1.289 2.017 SAO 24S 15 24S NAP NAP N 0 1 N N N 18.370 13.587 53.843 -1.689 -0.814 -0.472 NAP 24S 16 24S CAQ CAQ C 0 1 N N N 18.180 13.169 52.603 -2.948 -0.881 -0.778 CAQ 24S 17 24S CAR CAR C 0 1 Y N N 18.042 11.873 52.098 -3.864 0.204 -0.377 CAR 24S 18 24S CAS CAS C 0 1 Y N N 17.362 10.808 52.730 -5.235 -0.040 -0.265 CAS 24S 19 24S CAT CAT C 0 1 Y N N 17.288 9.575 52.073 -6.085 0.979 0.111 CAT 24S 20 24S CAU CAU C 0 1 Y N N 17.855 9.387 50.812 -5.582 2.241 0.377 CAU 24S 21 24S CAV CAV C 0 1 Y N N 18.508 10.445 50.185 -4.226 2.489 0.268 CAV 24S 22 24S CAW CAW C 0 1 Y N N 18.593 11.676 50.828 -3.363 1.478 -0.102 CAW 24S 23 24S NAX NAX N 1 1 N N N 16.790 10.880 53.943 -5.774 -1.389 -0.550 NAX 24S 24 24S OAY OAY O 0 1 N N N 16.883 9.757 54.815 -5.014 -2.314 -0.776 OAY 24S 25 24S OAZ OAZ O -1 1 N N N 16.087 12.035 54.408 -6.978 -1.574 -0.558 OAZ 24S 26 24S H1 H1 H 0 1 N N N 19.515 14.132 58.337 2.536 0.056 1.355 H1 24S 27 24S H2 H2 H 0 1 N N N 17.044 12.611 59.296 2.950 -1.984 -0.879 H2 24S 28 24S HO2 HO2 H 0 1 N Y N 16.087 14.689 58.871 1.719 -2.766 1.015 HO2 24S 29 24S H3 H3 H 0 1 N N N 18.516 15.067 60.396 4.819 -1.064 1.355 H3 24S 30 24S HO3 HO3 H 0 1 N Y N 17.006 14.763 62.136 5.087 -3.332 0.647 HO3 24S 31 24S H4 H4 H 0 1 N N N 18.367 12.283 61.635 4.964 -0.641 -1.667 H4 24S 32 24S HO4 HO4 H 0 1 N Y N 19.922 13.299 63.055 7.067 -0.788 -0.539 HO4 24S 33 24S H5 H5 H 0 1 N N N 20.737 13.689 60.325 4.458 1.339 0.603 H5 24S 34 24S H61 H6 H 0 1 N N N 21.687 12.296 61.942 5.786 2.203 -1.348 H61 24S 35 24S H62 H6A H 0 1 N N N 20.377 11.071 61.811 4.454 1.717 -2.425 H62 24S 36 24S HO6 HO6 H 0 1 N Y N 22.347 10.395 60.772 4.251 3.993 -1.728 HO6 24S 37 24S HNAL HNAL H 0 0 N N N 18.670 11.659 56.974 0.666 -1.115 -0.597 HNAL 24S 38 24S HNAN HNAN H 0 0 N N N 18.410 11.870 54.743 -1.923 0.439 1.152 HNAN 24S 39 24S HAQ HAQ H 0 1 N N N 18.122 13.953 51.863 -3.326 -1.731 -1.327 HAQ 24S 40 24S HAT HAT H 0 1 N N N 16.781 8.751 52.552 -7.145 0.792 0.197 HAT 24S 41 24S HAU HAU H 0 1 N N N 17.788 8.426 50.325 -6.253 3.035 0.670 HAU 24S 42 24S HAV HAV H 0 1 N N N 18.945 10.311 49.207 -3.841 3.477 0.476 HAV 24S 43 24S HAW HAW H 0 1 N N N 19.095 12.496 50.336 -2.304 1.674 -0.187 HAW 24S 44 # # 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 24S C1 C2 SING N N 1 24S C1 O5 SING N N 2 24S C2 C3 SING N N 3 24S O2 C2 SING N N 4 24S C3 O3 SING N N 5 24S C3 C4 SING N N 6 24S C4 O4 SING N N 7 24S C5 C4 SING N N 8 24S C5 C6 SING N N 9 24S O5 C5 SING N N 10 24S O6 C6 SING N N 11 24S NAL C1 SING N N 12 24S CAM NAL SING N N 13 24S CAM SAO DOUB N N 14 24S NAN CAM SING N N 15 24S NAP NAN SING N N 16 24S CAQ NAP DOUB N N 17 24S CAR CAQ SING N N 18 24S CAR CAS SING Y N 19 24S CAS NAX SING N N 20 24S CAT CAS DOUB Y N 21 24S CAU CAT SING Y N 22 24S CAV CAU DOUB Y N 23 24S CAV CAW SING Y N 24 24S CAW CAR DOUB Y N 25 24S NAX OAZ SING N N 26 24S NAX OAY DOUB N N 27 24S C1 H1 SING N N 28 24S C2 H2 SING N N 29 24S O2 HO2 SING N Z 30 24S C3 H3 SING N N 31 24S O3 HO3 SING N N 32 24S C4 H4 SING N N 33 24S O4 HO4 SING N N 34 24S C5 H5 SING N N 35 24S C6 H61 SING N N 36 24S C6 H62 SING N N 37 24S O6 HO6 SING N N 38 24S NAL HNAL SING N N 39 24S NAN HNAN SING N N 40 24S CAQ HAQ SING N N 41 24S CAT HAT SING N N 42 24S CAU HAU SING N N 43 24S CAV HAV SING N N 44 24S CAW HAW SING N N 45 # # 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 24S SMILES ACDLabs 12.01 "S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C\c2ccccc2[N+]([O-])=O" 24S SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@@H](NC(=S)N\N=C/c2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" 24S SMILES CACTVS 3.370 "OC[CH]1O[CH](NC(=S)NN=Cc2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O" 24S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)/C=N\NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[N+](=O)[O-]" 24S SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-]" 24S InChI InChI 1.03 "InChI=1S/C14H18N4O7S/c19-6-9-10(20)11(21)12(22)13(25-9)16-14(26)17-15-5-7-3-1-2-4-8(7)18(23)24/h1-5,9-13,19-22H,6H2,(H2,16,17,26)/b15-5-/t9-,10-,11+,12-,13-/m1/s1" 24S InChIKey InChI 1.03 HIBBBAGNJNCOKR-ARDSGTFASA-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 24S "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[(2Z)-2-(2-nitrobenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine" 24S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[(Z)-(2-nitrophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea" # # 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 24S "CARBOHYDRATE ISOMER" D PDB ? 24S "CARBOHYDRATE RING" pyranose PDB ? 24S "CARBOHYDRATE ANOMER" beta PDB ? 24S "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 24S "Create component" 2010-05-03 RCSB 24S "Modify aromatic_flag" 2011-06-04 RCSB 24S "Modify descriptor" 2011-06-04 RCSB 24S "Other modification" 2020-07-03 RCSB 24S "Modify synonyms" 2020-07-17 RCSB 24S "Modify internal type" 2020-07-17 RCSB 24S "Modify linking type" 2020-07-17 RCSB 24S "Modify atom id" 2020-07-17 RCSB 24S "Modify component atom id" 2020-07-17 RCSB 24S "Modify leaving atom flag" 2020-07-17 RCSB ##