data_TOC # _chem_comp.id TOC _chem_comp.name "2,6-diammonio-2,3,6-trideoxy-alpha-D-glucopyranose" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE; 2,6-diammonio-2,3,6-trideoxy-alpha-D-glucose; 2,6-diammonio-2,3,6-trideoxy-D-glucose; 2,6-diammonio-2,3,6-trideoxy-glucose ; _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 1999-07-08 _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 164.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TOC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2TOB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 TOC "2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE" PDB ? 2 TOC "2,6-diammonio-2,3,6-trideoxy-alpha-D-glucose" PDB ? 3 TOC "2,6-diammonio-2,3,6-trideoxy-D-glucose" PDB ? 4 TOC "2,6-diammonio-2,3,6-trideoxy-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 TOC C1 C1 C 0 1 N N S -10.721 -4.750 -6.739 -0.987 -1.195 0.237 C1 TOC 1 TOC C2 C2 C 0 1 N N R -9.521 -5.658 -7.028 -1.815 0.048 0.571 C2 TOC 2 TOC C3 C3 C 0 1 N N N -9.977 -7.020 -7.552 -1.191 1.265 -0.121 C3 TOC 3 TOC C4 C4 C 0 1 N N S -10.990 -7.608 -6.583 0.289 1.343 0.268 C4 TOC 4 TOC C5 C5 C 0 1 N N R -12.161 -6.651 -6.443 0.959 0.003 -0.045 C5 TOC 5 TOC C6 C6 C 0 1 N N N -13.213 -7.187 -5.489 2.445 0.082 0.307 C6 TOC 6 TOC N2 N2 N 1 1 N N N -8.637 -5.007 -8.047 -3.193 -0.138 0.096 N2 TOC 7 TOC N6 N6 N 1 1 N N N -13.666 -8.527 -6.001 3.113 -1.159 -0.105 N6 TOC 8 TOC O1 O1 O 0 1 N Y N -11.268 -4.285 -7.942 -0.959 -1.379 -1.180 O1 TOC 9 TOC O4 O4 O 0 1 N N N -11.447 -8.869 -7.051 0.926 2.381 -0.480 O4 TOC 10 TOC O5 O5 O 0 1 N N N -11.690 -5.397 -5.921 0.345 -1.033 0.721 O5 TOC 11 TOC H1 H1 H 0 1 N N N -10.407 -3.893 -6.111 -1.439 -2.069 0.707 H1 TOC 12 TOC H2 H2 H 0 1 N N N -8.981 -5.756 -6.073 -1.819 0.204 1.650 H2 TOC 13 TOC H3 H31 H 0 1 N N N -9.112 -7.685 -7.695 -1.281 1.156 -1.202 H3 TOC 14 TOC H32 H32 H 0 1 N N N -10.468 -6.905 -8.529 -1.703 2.171 0.202 H32 TOC 15 TOC H4 H4 H 0 1 N N N -10.523 -7.595 -5.588 0.376 1.556 1.333 H4 TOC 16 TOC H5 H5 H 0 1 N N N -12.590 -6.416 -7.429 0.849 -0.218 -1.106 H5 TOC 17 TOC H61 H61 H 0 1 N N N -14.071 -6.497 -5.442 2.557 0.215 1.384 H61 TOC 18 TOC H62 H62 H 0 1 N N N -12.786 -7.299 -4.480 2.897 0.928 -0.212 H62 TOC 19 TOC HN21 HN21 H 0 0 N N N -7.710 -5.477 -8.150 -3.599 -0.943 0.549 HN21 TOC 20 TOC HN22 HN22 H 0 0 N N N -9.105 -4.960 -8.977 -3.738 0.682 0.317 HN22 TOC 21 TOC HN23 HN23 H 0 0 N N N -8.464 -4.017 -7.749 -3.188 -0.279 -0.903 HN23 TOC 22 TOC HN61 HN61 H 0 0 N N N -14.214 -9.064 -5.298 2.695 -1.942 0.375 HN61 TOC 23 TOC HN62 HN62 H 0 0 N N N -14.208 -8.460 -6.885 4.094 -1.107 0.127 HN62 TOC 24 TOC HN63 HN63 H 0 0 N N N -12.777 -9.047 -6.247 3.010 -1.282 -1.101 HN63 TOC 25 TOC HO1 HO1 H 0 1 N Y N -12.012 -3.722 -7.762 -0.433 -2.173 -1.348 HO1 TOC 26 TOC HO4 HO4 H 0 1 N Y N -10.702 -9.502 -7.166 0.469 3.204 -0.260 HO4 TOC 27 # # 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 TOC C1 C2 SING N N 1 TOC C1 O1 SING N N 2 TOC C1 O5 SING N N 3 TOC C1 H1 SING N N 4 TOC C2 C3 SING N N 5 TOC C2 N2 SING N N 6 TOC C2 H2 SING N N 7 TOC C3 C4 SING N N 8 TOC C3 H3 SING N N 9 TOC C3 H32 SING N N 10 TOC C4 C5 SING N N 11 TOC C4 O4 SING N N 12 TOC C4 H4 SING N N 13 TOC C5 C6 SING N N 14 TOC C5 O5 SING N N 15 TOC C5 H5 SING N N 16 TOC C6 N6 SING N N 17 TOC C6 H61 SING N N 18 TOC C6 H62 SING N N 19 TOC N2 HN21 SING N N 20 TOC N2 HN22 SING N N 21 TOC N2 HN23 SING N N 22 TOC N6 HN61 SING N N 23 TOC N6 HN62 SING N N 24 TOC N6 HN63 SING N N 25 TOC O1 HO1 SING N N 26 TOC O4 HO4 SING N N 27 # # 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 TOC SMILES ACDLabs 10.04 "OC1C(OC(O)C([NH3+])C1)C[NH3+]" TOC SMILES_CANONICAL CACTVS 3.341 "[NH3+]C[C@H]1O[C@H](O)[C@H]([NH3+])C[C@@H]1O" TOC SMILES CACTVS 3.341 "[NH3+]C[CH]1O[CH](O)[CH]([NH3+])C[CH]1O" TOC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@H](O[C@@H]([C@H]1O)C[NH3+])O)[NH3+]" TOC SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(OC(C1O)C[NH3+])O)[NH3+]" TOC InChI InChI 1.03 "InChI=1S/C6H14N2O3/c7-2-5-4(9)1-3(8)6(10)11-5/h3-6,9-10H,1-2,7-8H2/p+2/t3-,4+,5-,6+/m1/s1" TOC InChIKey InChI 1.03 CEGXIUROHCNLCL-MOJAZDJTSA-P # # 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 TOC "SYSTEMATIC NAME" ACDLabs 10.04 "2,6-diammonio-2,3,6-trideoxy-alpha-D-ribo-hexopyranose" TOC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3R,5S,6R)-6-(azaniumylmethyl)-2,5-dihydroxy-oxan-3-yl]azanium" TOC "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-3-deoxy-GlcpN6N # # 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 TOC "CARBOHYDRATE ISOMER" D PDB ? TOC "CARBOHYDRATE RING" pyranose PDB ? TOC "CARBOHYDRATE ANOMER" alpha PDB ? TOC "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 TOC "Create component" 1999-07-08 EBI TOC "Modify descriptor" 2011-06-04 RCSB TOC "Other modification" 2020-07-03 RCSB TOC "Modify name" 2020-07-17 RCSB TOC "Modify synonyms" 2020-07-17 RCSB TOC "Modify linking type" 2020-07-17 RCSB TOC "Modify atom id" 2020-07-17 RCSB TOC "Modify component atom id" 2020-07-17 RCSB TOC "Modify leaving atom flag" 2020-07-17 RCSB ##