data_510 # _chem_comp.id 510 _chem_comp.name ;methyl (2S,4R)-1-[(2S,3R,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-pyrrolidine-2-carbox ylate ; _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H22 N2 O12 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-08 _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 450.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 510 _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 4ZWZ _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 510 C1 C1 C 0 1 N N S 16.685 7.489 12.770 -1.574 -0.492 -0.977 C1 510 1 510 C2 C2 C 0 1 N N R 15.422 7.735 12.117 -3.046 -0.884 -1.124 C2 510 2 510 C3 C3 C 0 1 N N R 15.376 8.974 11.343 -3.759 -0.677 0.216 C3 510 3 510 C4 C4 C 0 1 N N S 16.335 10.084 11.594 -3.586 0.781 0.653 C4 510 4 510 C5 C5 C 0 1 N N S 17.201 9.991 12.868 -2.093 1.109 0.732 C5 510 5 510 C6 C6 C 0 1 N N N 18.565 10.251 12.708 -1.913 2.581 1.109 C6 510 6 510 O2 O2 O 0 1 N N N 15.166 6.576 11.274 -3.661 -0.067 -2.123 O2 510 7 510 O3 O3 O 0 1 N N N 15.230 8.720 9.903 -5.149 -0.971 0.069 O3 510 8 510 O4 O4 O 0 1 N N N 17.103 10.369 10.440 -4.215 1.642 -0.299 O4 510 9 510 O6 O6 O 0 1 N N N 18.998 10.853 13.868 -0.522 2.863 1.277 O6 510 10 510 O5 O5 O 0 1 N N N 17.081 8.633 13.495 -1.486 0.866 -0.539 O5 510 11 510 SBN SBN S 0 1 N N N 16.309 6.417 14.210 -0.778 -1.574 0.242 SBN 510 12 510 OAN OAN O 0 1 N N N 14.987 6.996 14.861 -1.302 -1.332 1.541 OAN 510 13 510 OAO OAO O 0 1 N N N 17.582 6.572 15.188 -0.662 -2.896 -0.266 OAO 510 14 510 N N N 0 1 N N N 16.104 5.097 13.789 0.783 -1.028 0.323 N 510 15 510 CD1 CD1 C 0 1 N N N 15.518 4.361 14.561 1.259 0.094 1.152 CD1 510 16 510 CG CG C 0 1 N N R 16.301 2.920 14.625 2.545 0.591 0.446 CG 510 17 510 OD2 OD2 O 0 1 N N N 16.473 2.552 16.099 2.227 1.447 -0.654 OD2 510 18 510 SBM SBM S 0 1 N N N 15.600 1.355 16.736 2.422 2.928 -0.361 SBM 510 19 510 OAL OAL O 0 1 N N N 14.110 1.640 16.357 1.913 3.630 -1.488 OAL 510 20 510 OAM OAM O 0 1 N N N 15.855 1.412 18.268 1.953 3.141 0.963 OAM 510 21 510 NAF NAF N 0 1 N N N 16.068 -0.033 15.972 4.053 3.212 -0.332 NAF 510 22 510 CB CB C 0 1 N N N 17.350 3.132 14.218 3.164 -0.742 -0.049 CB 510 23 510 CA CA C 0 1 N N S 17.205 4.297 13.224 1.925 -1.586 -0.416 CA 510 24 510 C C C 0 1 N N N 16.985 3.592 11.863 2.142 -3.022 -0.014 C 510 25 510 O O O 0 1 N N N 17.743 3.783 11.013 1.420 -3.536 0.807 O 510 26 510 OAS OAS O 0 1 N N N 15.919 2.721 11.670 3.139 -3.731 -0.568 OAS 510 27 510 CAA CAA C 0 1 N N N 16.068 1.634 10.767 3.289 -5.108 -0.134 CAA 510 28 510 H1 H1 H 0 1 N N N 17.459 7.018 12.146 -1.072 -0.596 -1.939 H1 510 29 510 H2 H2 H 0 1 N N N 14.637 7.782 12.886 -3.116 -1.932 -1.416 H2 510 30 510 H3 H3 H 0 1 N N N 14.407 9.413 11.622 -3.322 -1.336 0.966 H3 510 31 510 H4 H4 H 0 1 N N N 15.704 10.970 11.757 -4.043 0.924 1.632 H4 510 32 510 H5 H5 H 0 1 N N N 16.789 10.717 13.584 -1.622 0.480 1.487 H5 510 33 510 H61 H6 H 0 1 N N N 19.112 9.311 12.543 -2.319 3.211 0.318 H61 510 34 510 H62 H7 H 0 1 N N N 18.724 10.923 11.852 -2.440 2.784 2.042 H62 510 35 510 HO2 H8 H 0 1 N Y N 14.340 6.691 10.820 -4.597 -0.262 -2.269 HO2 510 36 510 HO3 H9 H 0 1 N Y N 15.204 9.547 9.436 -5.662 -0.860 0.881 HO3 510 37 510 HO4 H10 H 0 1 N Y N 17.705 11.079 10.627 -4.145 2.583 -0.084 HO4 510 38 510 HO6 H11 H 0 1 N Y N 19.925 11.046 13.798 -0.334 3.781 1.517 HO6 510 39 510 H14 H14 H 0 1 N N N 15.500 4.816 15.562 0.512 0.887 1.182 H14 510 40 510 H15 H15 H 0 1 N N N 15.695 2.161 14.108 3.208 1.093 1.150 H15 510 41 510 H16 H16 H 0 1 N N N 15.550 -0.806 16.337 4.399 4.080 -0.593 H16 510 42 510 H17 H17 H 0 1 N N N 15.893 0.052 14.991 4.662 2.511 -0.054 H17 510 43 510 H18 H18 H 0 1 N N N 18.026 3.414 15.038 3.792 -0.575 -0.924 H18 510 44 510 H19 H19 H 0 1 N N N 17.746 2.243 13.706 3.731 -1.223 0.748 H19 510 45 510 H20 H20 H 0 1 N N N 18.137 4.881 13.194 1.740 -1.523 -1.488 H20 510 46 510 H21 H21 H 0 1 N N N 15.135 1.052 10.736 4.129 -5.565 -0.658 H21 510 47 510 H22 H22 H 0 1 N N N 16.292 2.021 9.762 3.475 -5.132 0.940 H22 510 48 510 H23 H23 H 0 1 N N N 16.892 0.988 11.104 2.377 -5.661 -0.357 H23 510 49 510 H12 H12 H 0 1 N N N 14.487 4.205 14.211 1.489 -0.250 2.160 H12 510 50 # # 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 510 C1 C2 SING N N 1 510 C1 O5 SING N N 2 510 C1 SBN SING N N 3 510 C2 C3 SING N N 4 510 C2 O2 SING N N 5 510 C3 C4 SING N N 6 510 C3 O3 SING N N 7 510 C4 C5 SING N N 8 510 C4 O4 SING N N 9 510 C5 C6 SING N N 10 510 C5 O5 SING N N 11 510 C6 O6 SING N N 12 510 SBN OAN DOUB N N 13 510 SBN OAO DOUB N N 14 510 SBN N SING N N 15 510 N CD1 SING N N 16 510 N CA SING N N 17 510 CD1 CG SING N N 18 510 CG OD2 SING N N 19 510 CG CB SING N N 20 510 OD2 SBM SING N N 21 510 SBM OAL DOUB N N 22 510 SBM OAM DOUB N N 23 510 SBM NAF SING N N 24 510 CB CA SING N N 25 510 CA C SING N N 26 510 C O DOUB N N 27 510 C OAS SING N N 28 510 OAS CAA SING N N 29 510 C1 H1 SING N N 30 510 C2 H2 SING N N 31 510 C3 H3 SING N N 32 510 C4 H4 SING N N 33 510 C5 H5 SING N N 34 510 C6 H61 SING N N 35 510 C6 H62 SING N N 36 510 O2 HO2 SING N N 37 510 O3 HO3 SING N N 38 510 O4 HO4 SING N N 39 510 O6 HO6 SING N N 40 510 CD1 H14 SING N N 41 510 CG H15 SING N N 42 510 NAF H16 SING N N 43 510 NAF H17 SING N N 44 510 CB H18 SING N N 45 510 CB H19 SING N N 46 510 CA H20 SING N N 47 510 CAA H21 SING N N 48 510 CAA H22 SING N N 49 510 CAA H23 SING N N 50 510 CD1 H12 SING N N 51 # # 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 510 InChI InChI 1.03 "InChI=1S/C12H22N2O12S2/c1-24-11(19)6-2-5(26-28(13,22)23)3-14(6)27(20,21)12-10(18)9(17)8(16)7(4-15)25-12/h5-10,12,15-18H,2-4H2,1H3,(H2,13,22,23)/t5-,6+,7+,8-,9-,10-,12+/m1/s1" 510 InChIKey InChI 1.03 UAWWGJXMKLHLED-ROERLBIISA-N 510 SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@H]1C[C@H](CN1[S](=O)(=O)[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O[S](N)(=O)=O" 510 SMILES CACTVS 3.385 "COC(=O)[CH]1C[CH](CN1[S](=O)(=O)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)O[S](N)(=O)=O" 510 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)OS(=O)(=O)N" 510 SMILES "OpenEye OEToolkits" 1.9.2 "COC(=O)C1CC(CN1S(=O)(=O)C2C(C(C(C(O2)CO)O)O)O)OS(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id 510 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.9.2 _pdbx_chem_comp_identifier.identifier ;methyl (2S,4R)-1-[(2S,3R,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-pyrrolidine-2-carbox ylate ; # # 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 510 "CARBOHYDRATE ISOMER" L PDB ? 510 "CARBOHYDRATE RING" pyranose PDB ? 510 "CARBOHYDRATE ANOMER" alpha PDB ? 510 "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 510 "Create component" 2015-07-08 RCSB 510 "Initial release" 2015-08-05 RCSB 510 "Other modification" 2020-07-03 RCSB 510 "Modify name" 2020-07-17 RCSB 510 "Modify internal type" 2020-07-17 RCSB 510 "Modify linking type" 2020-07-17 RCSB 510 "Modify atom id" 2020-07-17 RCSB 510 "Modify component atom id" 2020-07-17 RCSB 510 "Modify leaving atom flag" 2020-07-17 RCSB ##