data_2TB # _chem_comp.id 2TB _chem_comp.name 1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 2TB _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 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 2TB C1 C1 C 0 1 N N R -11.557 -0.159 -9.082 -1.227 1.008 0.325 C1 2TB 1 2TB C2 C2 C 0 1 N N N -12.825 -1.000 -8.882 0.035 1.727 -0.156 C2 2TB 2 2TB C3 C3 C 0 1 N N S -12.547 -2.497 -8.987 1.271 0.965 0.326 C3 2TB 3 2TB C4 C4 C 0 1 N N R -11.483 -2.862 -7.961 1.247 -0.456 -0.241 C4 2TB 4 2TB C5 C5 C 0 1 N N S -10.177 -2.140 -8.302 -0.015 -1.176 0.240 C5 2TB 5 2TB C6 C6 C 0 1 N N S -10.367 -0.615 -8.223 -1.252 -0.413 -0.241 C6 2TB 6 2TB N1 N1 N 1 1 N N N -11.834 1.290 -8.801 -2.414 1.740 -0.137 N1 2TB 7 2TB N3 N3 N 1 1 N N N -13.801 -3.293 -8.782 2.482 1.655 -0.136 N3 2TB 8 2TB O5 O5 O 0 1 N N N -9.159 -2.557 -7.401 -0.038 -2.503 -0.289 O5 2TB 9 2TB O4 O4 O 0 1 N N N -11.268 -4.285 -7.942 2.401 -1.168 0.209 O4 2TB 10 2TB O6 O6 O 0 1 N N N -9.184 0.050 -8.713 -2.430 -1.085 0.208 O6 2TB 11 2TB H1 H1 H 0 1 N N N -11.215 -0.216 -10.124 -1.228 0.965 1.415 H1 2TB 12 2TB H21 1H2 H 0 1 N N N -13.575 -0.710 -9.632 0.035 1.770 -1.245 H21 2TB 13 2TB H22 2H2 H 0 1 N N N -13.266 -0.784 -7.916 0.052 2.739 0.248 H22 2TB 14 2TB H3 H3 H 0 1 N N N -12.118 -2.785 -9.963 1.270 0.922 1.415 H3 2TB 15 2TB H4 H4 H 0 1 N N N -11.831 -2.706 -6.927 1.247 -0.413 -1.330 H4 2TB 16 2TB H5 H5 H 0 1 N N N -9.886 -2.403 -9.329 -0.016 -1.218 1.329 H5 2TB 17 2TB H6 H6 H 0 1 N N N -10.515 -0.353 -7.166 -1.251 -0.370 -1.330 H6 2TB 18 2TB HN11 1HN1 H 0 0 N N N -12.536 1.679 -9.472 -2.413 1.779 -1.145 HN11 2TB 19 2TB HN12 2HN1 H 0 0 N N N -12.174 1.477 -7.828 -2.398 2.677 0.237 HN12 2TB 20 2TB HN13 3HN1 H 0 0 N N N -10.965 1.847 -8.944 -3.246 1.265 0.181 HN13 2TB 21 2TB HN31 1HN3 H 0 0 N N N -13.543 -4.288 -8.640 2.499 2.592 0.237 HN31 2TB 22 2TB HN32 2HN3 H 0 0 N N N -14.368 -2.975 -7.966 3.298 1.153 0.181 HN32 2TB 23 2TB HN33 3HN3 H 0 0 N N N -14.414 -3.272 -9.640 2.483 1.695 -1.145 HN33 2TB 24 2TB HO5 HO5 H 0 1 N N N -8.279 -2.243 -7.645 -0.847 -2.920 0.038 HO5 2TB 25 2TB HO4 HO4 H 0 1 N N N -10.604 -4.512 -7.301 2.347 -2.056 -0.170 HO4 2TB 26 2TB HO6 HO6 H 0 1 N N N -8.448 -0.231 -8.182 -2.406 -1.975 -0.170 HO6 2TB 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 2TB C1 C2 SING N N 1 2TB C1 C6 SING N N 2 2TB C1 N1 SING N N 3 2TB C1 H1 SING N N 4 2TB C2 C3 SING N N 5 2TB C2 H21 SING N N 6 2TB C2 H22 SING N N 7 2TB C3 C4 SING N N 8 2TB C3 N3 SING N N 9 2TB C3 H3 SING N N 10 2TB C4 C5 SING N N 11 2TB C4 O4 SING N N 12 2TB C4 H4 SING N N 13 2TB C5 C6 SING N N 14 2TB C5 O5 SING N N 15 2TB C5 H5 SING N N 16 2TB C6 O6 SING N N 17 2TB C6 H6 SING N N 18 2TB N1 HN11 SING N N 19 2TB N1 HN12 SING N N 20 2TB N1 HN13 SING N N 21 2TB N3 HN31 SING N N 22 2TB N3 HN32 SING N N 23 2TB N3 HN33 SING N N 24 2TB O5 HO5 SING N N 25 2TB O4 HO4 SING N N 26 2TB O6 HO6 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 2TB SMILES ACDLabs 10.04 "OC1C([NH3+])CC(C(O)C1O)[NH3+]" 2TB SMILES_CANONICAL CACTVS 3.341 "[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O" 2TB SMILES CACTVS 3.341 "[NH3+][CH]1C[CH]([NH3+])[CH](O)[CH](O)[CH]1O" 2TB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3+])O)O)O)[NH3+]" 2TB SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(C1[NH3+])O)O)O)[NH3+]" 2TB InChI InChI 1.03 "InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6-" 2TB InChIKey InChI 1.03 DTFAJAKTSMLKAT-JDCCYXBGSA-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 2TB "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diaminium" 2TB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,2S,4R,5S)-5-azaniumyl-2,3,4-trihydroxy-cyclohexyl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2TB "Create component" 1999-07-08 RCSB 2TB "Modify descriptor" 2011-06-04 RCSB #