data_3LJ # _chem_comp.id 3LJ _chem_comp.name 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 N O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-acetyl-6-O-sulfo-alpha-D-glucosamine; 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucose; 2-amino-2-deoxy-6-O-sulfo-D-glucose; 2-amino-2-deoxy-6-O-sulfo-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-12 _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 259.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3LJ _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 4R9J _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 3LJ N-acetyl-6-O-sulfo-alpha-D-glucosamine PDB ? 2 3LJ 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucose PDB ? 3 3LJ 2-amino-2-deoxy-6-O-sulfo-D-glucose PDB ? 4 3LJ 2-amino-2-deoxy-6-O-sulfo-glucose 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 3LJ O1 O1 O 0 1 N Y N 53.614 6.240 -15.462 2.167 1.904 -1.173 O1 3LJ 1 3LJ C1 C1 C 0 1 N N S 54.917 5.745 -15.616 2.057 1.611 0.221 C1 3LJ 2 3LJ C2 C2 C 0 1 N N R 55.774 6.448 -14.564 3.119 0.581 0.612 C2 3LJ 3 3LJ C3 C3 C 0 1 N N R 56.628 7.602 -15.037 2.866 -0.719 -0.158 C3 3LJ 4 3LJ C4 C4 C 0 1 N N S 57.310 7.210 -16.331 1.445 -1.208 0.140 C4 3LJ 5 3LJ C5 C5 C 0 1 N N R 56.225 6.944 -17.423 0.447 -0.108 -0.232 C5 3LJ 6 3LJ C6 C6 C 0 1 N N N 56.776 6.420 -18.763 -0.970 -0.565 0.119 C6 3LJ 7 3LJ O3 O3 O 0 1 N N N 57.607 7.902 -14.005 3.809 -1.711 0.255 O3 3LJ 8 3LJ O4 O4 O 0 1 N N N 58.275 8.265 -16.529 1.172 -2.381 -0.628 O4 3LJ 9 3LJ O5 O5 O 0 1 N N N 55.326 5.865 -16.988 0.758 1.082 0.496 O5 3LJ 10 3LJ O6 O6 O 0 1 N N N 57.644 5.305 -18.476 -1.911 0.412 -0.333 O6 3LJ 11 3LJ N2 N N 0 1 N N N 55.008 6.916 -13.427 4.452 1.098 0.276 N2 3LJ 12 3LJ S S S 0 1 N N N 58.087 4.367 -19.684 -3.361 0.058 -0.035 S 3LJ 13 3LJ O7 O7 O 0 1 N N N 56.944 3.752 -20.152 -4.156 1.017 -0.719 O7 3LJ 14 3LJ O8 O8 O 0 1 N N N 58.702 5.229 -20.670 -3.483 -1.342 -0.242 O8 3LJ 15 3LJ O9 O9 O 0 1 N N N 59.100 3.410 -18.885 -3.586 0.294 1.451 O9 3LJ 16 3LJ HO1 H1 H 0 1 N N N 53.349 6.158 -14.553 1.523 2.552 -1.491 HO1 3LJ 17 3LJ H1 H2 H 0 1 N N N 54.913 4.676 -15.358 2.207 2.524 0.798 H1 3LJ 18 3LJ H2 H3 H 0 1 N N N 56.472 5.687 -14.186 3.063 0.387 1.683 H2 3LJ 19 3LJ H3 H4 H 0 1 N N N 55.988 8.478 -15.216 2.973 -0.537 -1.227 H3 3LJ 20 3LJ H4 H5 H 0 1 N N N 57.845 6.264 -16.161 1.354 -1.438 1.202 H4 3LJ 21 3LJ H5 H6 H 0 1 N N N 55.656 7.869 -17.599 0.510 0.093 -1.302 H5 3LJ 22 3LJ H61 H7 H 0 1 N N N 57.343 7.214 -19.271 -1.175 -1.519 -0.367 H61 3LJ 23 3LJ H62 H8 H 0 1 N N N 55.946 6.092 -19.407 -1.058 -0.681 1.199 H62 3LJ 24 3LJ HO3 H9 H 0 1 N Y N 57.159 8.145 -13.204 4.731 -1.465 0.101 HO3 3LJ 25 3LJ HO4 H10 H 0 1 N Y N 58.863 8.301 -15.783 1.771 -3.119 -0.445 HO4 3LJ 26 3LJ HN2 H11 H 0 1 N N N 55.619 7.365 -12.775 4.641 1.959 0.768 HN2 3LJ 27 3LJ H12 H12 H 0 1 N N N 54.315 7.567 -13.737 5.166 0.410 0.465 H12 3LJ 28 3LJ H13 H13 H 0 1 N N N 58.746 2.529 -18.853 -4.485 0.098 1.749 H13 3LJ 29 # # 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 3LJ O8 S DOUB N N 1 3LJ O7 S DOUB N N 2 3LJ S O9 SING N N 3 3LJ S O6 SING N N 4 3LJ C6 O6 SING N N 5 3LJ C6 C5 SING N N 6 3LJ C5 O5 SING N N 7 3LJ C5 C4 SING N N 8 3LJ O5 C1 SING N N 9 3LJ O4 C4 SING N N 10 3LJ C4 C3 SING N N 11 3LJ C1 O1 SING N N 12 3LJ C1 C2 SING N N 13 3LJ C3 C2 SING N N 14 3LJ C3 O3 SING N N 15 3LJ C2 N2 SING N N 16 3LJ O1 HO1 SING N N 17 3LJ C1 H1 SING N N 18 3LJ C2 H2 SING N N 19 3LJ C3 H3 SING N N 20 3LJ C4 H4 SING N N 21 3LJ C5 H5 SING N N 22 3LJ C6 H61 SING N N 23 3LJ C6 H62 SING N N 24 3LJ O3 HO3 SING N N 25 3LJ O4 HO4 SING N N 26 3LJ N2 HN2 SING N N 27 3LJ N2 H12 SING N N 28 3LJ O9 H13 SING N N 29 # # 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 3LJ SMILES ACDLabs 12.01 "O=S(=O)(O)OCC1OC(O)C(N)C(O)C1O" 3LJ InChI InChI 1.03 "InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1" 3LJ InChIKey InChI 1.03 MTDHILKWIRSIHB-UKFBFLRUSA-N 3LJ SMILES_CANONICAL CACTVS 3.385 "N[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O" 3LJ SMILES CACTVS 3.385 "N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O" 3LJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OS(=O)(=O)O" 3LJ SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O" # # 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 3LJ "SYSTEMATIC NAME" ACDLabs 12.01 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose 3LJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,5R,6S)-5-azanyl-3,4,6-tris(oxidanyl)oxan-2-yl]methyl hydrogen sulfate" 3LJ "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpN[6S]a 3LJ "COMMON NAME" GMML 1.0 6-sulfo-a-D-glucopyranose-osamine 3LJ "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-GlcpN6SO3 # # 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 3LJ "CARBOHYDRATE ISOMER" D PDB ? 3LJ "CARBOHYDRATE RING" pyranose PDB ? 3LJ "CARBOHYDRATE ANOMER" alpha PDB ? 3LJ "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 3LJ "Create component" 2014-09-12 RCSB 3LJ "Initial release" 2014-11-05 RCSB 3LJ "Other modification" 2020-07-03 RCSB 3LJ "Modify synonyms" 2020-07-17 RCSB 3LJ "Modify internal type" 2020-07-17 RCSB 3LJ "Modify linking type" 2020-07-17 RCSB 3LJ "Modify atom id" 2020-07-17 RCSB 3LJ "Modify component atom id" 2020-07-17 RCSB 3LJ "Modify leaving atom flag" 2020-07-17 RCSB ##