data_NSQ # _chem_comp.id NSQ _chem_comp.name "4-nitrophenyl alpha-D-6-sulfoquinovoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H15 N O10 S" _chem_comp.mon_nstd_parent_comp_id G6D _chem_comp.pdbx_synonyms 4-NITROPHENYL-ALPHA-D-SULFOQUINOVOSIDE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-28 _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 365.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NSQ _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 5AEE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NSQ _pdbx_chem_comp_synonyms.name 4-NITROPHENYL-ALPHA-D-SULFOQUINOVOSIDE _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 NSQ O12 O12 O 0 1 N N N 31.811 5.931 -3.037 0.311 -2.648 1.227 O12 NSQ 1 NSQ S10 S10 S 0 1 N N N 31.347 5.137 -1.914 -0.290 -2.797 -0.052 S10 NSQ 2 NSQ O13 O13 O 0 1 N N N 32.010 5.200 -0.618 0.386 -2.388 -1.232 O13 NSQ 3 NSQ O11 O11 O 0 1 N N N 29.880 5.227 -1.713 -0.454 -4.301 -0.216 O11 NSQ 4 NSQ C6 C9 C 0 1 N N N 31.562 3.541 -2.569 -1.987 -2.156 -0.036 C6 NSQ 5 NSQ C5 C1 C 0 1 N N S 31.047 2.409 -1.709 -1.956 -0.635 0.126 C5 NSQ 6 NSQ O5 O2 O 0 1 N N N 29.602 2.416 -1.721 -1.341 -0.046 -1.021 O5 NSQ 7 NSQ C1 C3 C 0 1 N N R 28.955 1.272 -1.180 -1.237 1.378 -0.961 C1 NSQ 8 NSQ C2 C4 C 0 1 N N R 29.458 -0.067 -1.678 -2.638 1.987 -0.868 C2 NSQ 9 NSQ O2 O16 O 0 1 N N N 28.730 -1.084 -0.969 -2.535 3.407 -0.750 O2 NSQ 10 NSQ C3 C8 C 0 1 N N S 30.975 -0.177 -1.503 -3.351 1.421 0.364 C3 NSQ 11 NSQ O3 O15 O 0 1 N N N 31.596 -1.409 -1.993 -4.686 1.927 0.419 O3 NSQ 12 NSQ C4 C6 C 0 1 N N S 31.606 1.046 -2.175 -3.387 -0.107 0.263 C4 NSQ 13 NSQ O4 O14 O 0 1 N N N 32.991 0.927 -1.905 -3.985 -0.650 1.442 O4 NSQ 14 NSQ O1 O1 O 0 1 N N N 29.209 1.336 0.244 -0.477 1.752 0.189 O1 NSQ 15 NSQ C25 C25 C 0 1 Y N N 28.597 2.293 0.917 0.853 1.471 0.169 C25 NSQ 16 NSQ C26 C26 C 0 1 Y N N 27.201 2.347 0.907 1.650 1.807 1.253 C26 NSQ 17 NSQ C27 C27 C 0 1 Y N N 26.606 3.370 1.585 3.001 1.519 1.230 C27 NSQ 18 NSQ C28 C28 C 0 1 Y N N 27.345 4.325 2.256 3.559 0.898 0.128 C28 NSQ 19 NSQ N32 N32 N 1 1 N N N 26.670 5.358 2.905 5.006 0.591 0.106 N32 NSQ 20 NSQ O33 O33 O -1 1 N N N 27.393 6.138 3.557 5.706 0.886 1.058 O33 NSQ 21 NSQ O34 O34 O 0 1 N N N 25.394 5.514 2.804 5.498 0.043 -0.864 O34 NSQ 22 NSQ C29 C29 C 0 1 Y N N 28.742 4.270 2.251 2.766 0.562 -0.954 C29 NSQ 23 NSQ C30 C30 C 0 1 Y N N 29.385 3.244 1.564 1.413 0.842 -0.933 C30 NSQ 24 NSQ H11 H11 H 0 1 N N N 29.691 5.306 -0.785 0.382 -4.788 -0.242 H11 NSQ 25 NSQ H61 H91C H 0 1 N N N 31.038 3.498 -3.535 -2.481 -2.412 -0.974 H61 NSQ 26 NSQ H62 H92C H 0 1 N N N 32.639 3.382 -2.728 -2.535 -2.599 0.796 H62 NSQ 27 NSQ H5 H1 H 0 1 N N N 31.396 2.578 -0.679 -1.386 -0.376 1.018 H5 NSQ 28 NSQ H4 H6 H 0 1 N N N 31.435 0.964 -3.259 -3.969 -0.401 -0.610 H4 NSQ 29 NSQ H1 H3 H 0 1 N N N 27.872 1.332 -1.364 -0.741 1.744 -1.860 H1 NSQ 30 NSQ H2 H4 H 0 1 N N N 29.233 -0.142 -2.752 -3.205 1.736 -1.765 H2 NSQ 31 NSQ HO2 H16 H 0 1 N Y N 29.021 -1.941 -1.257 -2.089 3.832 -1.495 HO2 NSQ 32 NSQ H3 H8 H 0 1 N N N 31.183 -0.098 -0.426 -2.812 1.715 1.265 H3 NSQ 33 NSQ HO3 H15 H 0 1 N Y N 32.533 -1.376 -1.837 -4.739 2.891 0.477 HO3 NSQ 34 NSQ HO4 H14 H 0 1 N Y N 33.301 0.080 -2.203 -4.894 -0.357 1.592 HO4 NSQ 35 NSQ H26 H26 H 0 1 N N N 26.615 1.607 0.382 1.216 2.293 2.114 H26 NSQ 36 NSQ H30 H30 H 0 1 N N N 30.463 3.186 1.533 0.793 0.576 -1.777 H30 NSQ 37 NSQ H27 H27 H 0 1 N N N 25.528 3.435 1.598 3.623 1.781 2.074 H27 NSQ 38 NSQ H29 H29 H 0 1 N N N 29.318 5.018 2.776 3.203 0.077 -1.814 H29 NSQ 39 # # 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 NSQ O12 S10 DOUB N N 1 NSQ S10 O13 DOUB N N 2 NSQ S10 O11 SING N N 3 NSQ S10 C6 SING N N 4 NSQ C6 C5 SING N N 5 NSQ C5 O5 SING N N 6 NSQ C5 C4 SING N N 7 NSQ O5 C1 SING N N 8 NSQ C1 C2 SING N N 9 NSQ C1 O1 SING N N 10 NSQ C2 O2 SING N N 11 NSQ C2 C3 SING N N 12 NSQ C3 O3 SING N N 13 NSQ C3 C4 SING N N 14 NSQ C4 O4 SING N N 15 NSQ O1 C25 SING N N 16 NSQ C25 C26 SING Y N 17 NSQ C25 C30 DOUB Y N 18 NSQ C26 C27 DOUB Y N 19 NSQ C27 C28 SING Y N 20 NSQ C28 N32 SING N N 21 NSQ C28 C29 DOUB Y N 22 NSQ N32 O33 SING N N 23 NSQ N32 O34 DOUB N N 24 NSQ C29 C30 SING Y N 25 NSQ O11 H11 SING N N 26 NSQ C6 H61 SING N N 27 NSQ C6 H62 SING N N 28 NSQ C5 H5 SING N N 29 NSQ C4 H4 SING N N 30 NSQ C1 H1 SING N N 31 NSQ C2 H2 SING N N 32 NSQ O2 HO2 SING N N 33 NSQ C3 H3 SING N N 34 NSQ O3 HO3 SING N N 35 NSQ O4 HO4 SING N N 36 NSQ C26 H26 SING N N 37 NSQ C30 H30 SING N N 38 NSQ C27 H27 SING N N 39 NSQ C29 H29 SING N N 40 # # 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 NSQ InChI InChI 1.03 "InChI=1S/C12H15NO10S/c14-9-8(5-24(19,20)21)23-12(11(16)10(9)15)22-7-3-1-6(2-4-7)13(17)18/h1-4,8-12,14-16H,5H2,(H,19,20,21)/t8-,9-,10+,11-,12+/m1/s1" NSQ InChIKey InChI 1.03 JRVQBBIDMNDOQV-ZIQFBCGOSA-N NSQ SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@H](O)[C@@H](C[S](O)(=O)=O)O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H]1O" NSQ SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](C[S](O)(=O)=O)O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH]1O" NSQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CS(=O)(=O)O)O)O)O" NSQ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CS(=O)(=O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id NSQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "[(2S,3S,4S,5R,6R)-6-(4-nitrophenoxy)-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid" # _pdbx_chem_comp_related.comp_id NSQ _pdbx_chem_comp_related.related_comp_id G6D _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 NSQ C5 G6D C5 "Carbohydrate core" 2 NSQ C1 G6D C1 "Carbohydrate core" 3 NSQ C2 G6D C2 "Carbohydrate core" 4 NSQ C4 G6D C4 "Carbohydrate core" 5 NSQ C3 G6D C3 "Carbohydrate core" 6 NSQ C6 G6D C6 "Carbohydrate core" 7 NSQ O1 G6D O1 "Carbohydrate core" 8 NSQ O4 G6D O4 "Carbohydrate core" 9 NSQ O3 G6D O3 "Carbohydrate core" 10 NSQ O2 G6D O2 "Carbohydrate core" 11 NSQ O5 G6D O5 "Carbohydrate core" 12 NSQ H5 G6D H5 "Carbohydrate core" 13 NSQ HO4 G6D HO4 "Carbohydrate core" 14 NSQ HO3 G6D HO3 "Carbohydrate core" 15 NSQ HO2 G6D HO2 "Carbohydrate core" 16 NSQ H1 G6D H1 "Carbohydrate core" 17 NSQ H2 G6D H2 "Carbohydrate core" 18 NSQ H4 G6D H4 "Carbohydrate core" 19 NSQ H3 G6D H3 "Carbohydrate core" 20 NSQ H61 G6D H61 "Carbohydrate core" 21 NSQ H62 G6D H62 "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 NSQ "CARBOHYDRATE ISOMER" D PDB ? NSQ "CARBOHYDRATE RING" pyranose PDB ? NSQ "CARBOHYDRATE ANOMER" alpha PDB ? NSQ "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 NSQ "Create component" 2015-08-28 EBI NSQ "Other modification" 2015-08-28 EBI NSQ "Initial release" 2016-02-10 RCSB NSQ "Other modification" 2020-07-03 RCSB NSQ "Modify parent residue" 2020-07-17 RCSB NSQ "Modify name" 2020-07-17 RCSB NSQ "Modify synonyms" 2020-07-17 RCSB NSQ "Modify internal type" 2020-07-17 RCSB NSQ "Modify linking type" 2020-07-17 RCSB NSQ "Modify atom id" 2020-07-17 RCSB NSQ "Modify component atom id" 2020-07-17 RCSB NSQ "Modify leaving atom flag" 2020-07-17 RCSB ##