data_1SD # _chem_comp.id 1SD _chem_comp.name "(1S)-1,5-anhydro-1-sulfamoyl-D-galactitol" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 N O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-sulfonamide; (1S)-D-Galactopyranosylsulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-02 _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 243.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1SD _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 3HKQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 1SD "(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-sulfonamide" PDB ? 2 1SD "(1S)-D-Galactopyranosylsulfonamide" 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 1SD O2 O2 O 0 1 N N N 17.046 2.150 13.814 -1.007 2.387 -0.546 O2 1SD 1 1SD C2 C2 C 0 1 N N R 16.560 3.477 14.036 -0.110 1.403 -0.027 C2 1SD 2 1SD C3 C3 C 0 1 N N S 17.254 4.443 13.075 1.308 1.684 -0.534 C3 1SD 3 1SD O3 O3 O 0 1 N N N 16.865 4.141 11.732 1.752 2.948 -0.036 O3 1SD 4 1SD C4 C4 C 0 1 N N R 16.840 5.877 13.407 2.245 0.580 -0.035 C4 1SD 5 1SD O4 O4 O 0 1 N N N 15.443 6.037 13.147 2.293 0.603 1.393 O4 1SD 6 1SD C5 C5 C 0 1 N N R 17.113 6.161 14.885 1.718 -0.778 -0.507 C5 1SD 7 1SD C6 C6 C 0 1 N N N 16.693 7.594 15.218 2.615 -1.891 0.038 C6 1SD 8 1SD O6 O6 O 0 1 N N N 15.297 7.754 14.957 2.193 -3.147 -0.497 O6 1SD 9 1SD O5 O5 O 0 1 N N N 16.362 5.237 15.688 0.385 -0.962 -0.027 O5 1SD 10 1SD C1 C1 C 0 1 N N S 16.823 3.891 15.486 -0.546 0.014 -0.499 C1 1SD 11 1SD SAI SAI S 0 1 N N N 15.919 2.779 16.626 -2.197 -0.357 0.156 SAI 1SD 12 1SD OAM OAM O 0 1 N N N 16.367 3.043 18.033 -2.169 -0.413 1.576 OAM 1SD 13 1SD OAE OAE O 0 1 N N N 14.445 3.035 16.523 -3.186 0.398 -0.529 OAE 1SD 14 1SD NAJ NAJ N 0 1 N N N 16.244 1.230 16.237 -2.483 -1.921 -0.308 NAJ 1SD 15 1SD HO2 HO2 H 0 1 N Y N 17.154 2.004 12.882 -0.787 3.293 -0.290 HO2 1SD 16 1SD H2 H2 H 0 1 N N N 15.476 3.506 13.852 -0.121 1.439 1.063 H2 1SD 17 1SD H3 H3 H 0 1 N N N 18.344 4.339 13.177 1.309 1.701 -1.623 H3 1SD 18 1SD HO3 HO3 H 0 1 N Y N 15.919 4.074 11.683 2.644 3.191 -0.319 HO3 1SD 19 1SD H4 H4 H 0 1 N N N 17.418 6.578 12.786 3.246 0.743 -0.436 H4 1SD 20 1SD HO4 HO4 H 0 1 N Y N 14.969 6.072 13.970 2.869 -0.071 1.778 HO4 1SD 21 1SD H5 H5 H 0 1 N N N 18.187 6.043 15.093 1.720 -0.809 -1.597 H5 1SD 22 1SD H61 H6 H 0 1 N N N 16.893 7.797 16.280 3.648 -1.701 -0.254 H61 1SD 23 1SD H62 H6A H 0 1 N N N 17.265 8.298 14.596 2.544 -1.916 1.125 H62 1SD 24 1SD HO6 HO6 H 0 1 N Y N 14.823 7.790 15.779 2.719 -3.900 -0.194 HO6 1SD 25 1SD H1 H1 H 0 1 N N N 17.902 3.826 15.688 -0.574 -0.008 -1.589 H1 1SD 26 1SD HNAJ HNAJ H 0 0 N N N 16.311 1.142 15.243 -3.046 -2.493 0.237 HNAJ 1SD 27 1SD HNAA HNAA H 0 0 N N N 17.111 0.956 16.654 -2.089 -2.265 -1.125 HNAA 1SD 28 # # 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 1SD O2 C2 SING N N 1 1SD C2 C3 SING N N 2 1SD C2 C1 SING N N 3 1SD C3 O3 SING N N 4 1SD C3 C4 SING N N 5 1SD C4 O4 SING N N 6 1SD C4 C5 SING N N 7 1SD C5 C6 SING N N 8 1SD C5 O5 SING N N 9 1SD C6 O6 SING N N 10 1SD O5 C1 SING N N 11 1SD C1 SAI SING N N 12 1SD SAI OAM DOUB N N 13 1SD SAI OAE DOUB N N 14 1SD SAI NAJ SING N N 15 1SD O2 HO2 SING N N 16 1SD C2 H2 SING N N 17 1SD C3 H3 SING N N 18 1SD O3 HO3 SING N N 19 1SD C4 H4 SING N N 20 1SD O4 HO4 SING N N 21 1SD C5 H5 SING N N 22 1SD C6 H61 SING N N 23 1SD C6 H62 SING N N 24 1SD O6 HO6 SING N N 25 1SD C1 H1 SING N N 26 1SD NAJ HNAJ SING N N 27 1SD NAJ HNAA SING N N 28 # # 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 1SD SMILES ACDLabs 10.04 "O=S(=O)(N)C1OC(C(O)C(O)C1O)CO" 1SD SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" 1SD SMILES CACTVS 3.341 "N[S](=O)(=O)[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" 1SD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S(=O)(=O)N)O)O)O)O" 1SD SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)S(=O)(=O)N)O)O)O)O" 1SD InChI InChI 1.03 "InChI=1S/C6H13NO7S/c7-15(12,13)6-5(11)4(10)3(9)2(1-8)14-6/h2-6,8-11H,1H2,(H2,7,12,13)/t2-,3+,4+,5-,6+/m1/s1" 1SD InChIKey InChI 1.03 OQMMAWGZUDHRTA-PHYPRBDBSA-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 1SD "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-1,5-anhydro-1-sulfamoyl-D-galactitol" 1SD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-sulfonamide" # # 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 1SD "CARBOHYDRATE ISOMER" D PDB ? 1SD "CARBOHYDRATE RING" pyranose PDB ? 1SD "CARBOHYDRATE ANOMER" beta PDB ? 1SD "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 1SD "Create component" 2009-06-02 PDBJ 1SD "Modify descriptor" 2011-06-04 RCSB 1SD "Other modification" 2020-07-03 RCSB 1SD "Modify name" 2020-07-17 RCSB 1SD "Modify synonyms" 2020-07-17 RCSB 1SD "Modify internal type" 2020-07-17 RCSB 1SD "Modify linking type" 2020-07-17 RCSB 1SD "Modify atom id" 2020-07-17 RCSB 1SD "Modify component atom id" 2020-07-17 RCSB 1SD "Modify leaving atom flag" 2020-07-17 RCSB ##