data_UUU # _chem_comp.id UUU _chem_comp.name "(1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-13 _chem_comp.pdbx_modified_date 2017-05-05 _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 193.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UUU _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 5JAW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 UUU C1 C1 C 0 1 N N S 61.051 31.206 -34.565 0.568 1.008 -0.168 C1 UUU 1 UUU C2 C2 C 0 1 N N R 62.066 30.960 -35.677 1.161 -0.371 -0.464 C2 UUU 2 UUU C3 C3 C 0 1 N N R 62.918 29.702 -35.421 0.444 -1.426 0.382 C3 UUU 3 UUU C4 C4 C 0 1 N N S 62.100 28.468 -35.109 -1.047 -1.428 0.039 C4 UUU 4 UUU C5 C5 C 0 1 N N S 61.109 28.771 -33.984 -1.640 -0.048 0.335 C5 UUU 5 UUU C6 C6 C 0 1 N N S 60.194 29.980 -34.356 -0.923 1.007 -0.511 C6 UUU 6 UUU C8 C7 C 0 1 N N N 62.948 32.193 -35.822 2.652 -0.370 -0.121 C8 UUU 7 UUU O8 O1 O 0 1 N N N 62.202 33.259 -36.362 3.339 0.532 -0.991 O8 UUU 8 UUU O1 O2 O 0 1 N N N 61.715 31.598 -33.362 0.738 1.313 1.218 O1 UUU 9 UUU O6 O3 O 0 1 N N N 59.210 30.206 -33.303 -1.477 2.295 -0.235 O6 UUU 10 UUU O5 O4 O 0 1 N N N 60.322 27.586 -33.708 -3.032 -0.050 0.015 O5 UUU 11 UUU N1 N1 N 0 1 N N N 63.916 29.983 -34.345 0.619 -1.113 1.806 N1 UUU 12 UUU H1 H1 H 0 1 N N N 60.393 32.025 -34.891 1.079 1.760 -0.770 H1 UUU 13 UUU H2 H2 H 0 1 N N N 61.517 30.815 -36.619 1.031 -0.603 -1.521 H2 UUU 14 UUU H3 H3 H 0 1 N N N 63.477 29.499 -36.346 0.866 -2.408 0.171 H3 UUU 15 UUU H4 H4 H 0 1 N N N 62.743 27.613 -34.853 -1.557 -2.179 0.641 H4 UUU 16 UUU H6 H6 H 0 1 N N N 61.681 29.045 -33.085 -1.510 0.184 1.392 H6 UUU 17 UUU H7 H7 H 0 1 N N N 59.677 29.743 -35.298 -1.053 0.774 -1.568 H7 UUU 18 UUU H8 H8 H 0 1 N N N 63.790 31.962 -36.491 2.787 -0.051 0.913 H8 UUU 19 UUU H9 H9 H 0 1 N N N 63.334 32.483 -34.834 3.055 -1.375 -0.247 H9 UUU 20 UUU H10 H10 H 0 1 N N N 62.759 34.024 -36.449 4.292 0.584 -0.830 H10 UUU 21 UUU H11 H11 H 0 1 N N N 61.072 31.748 -32.679 0.385 2.175 1.477 H11 UUU 22 UUU H12 H12 H 0 1 N N N 58.683 29.424 -33.188 -2.421 2.367 -0.429 H12 UUU 23 UUU H13 H13 H 0 1 N N N 59.705 27.771 -33.009 -3.474 0.795 0.177 H13 UUU 24 UUU H14 H14 H 0 1 N N N 64.468 29.166 -34.180 0.154 -1.796 2.386 H14 UUU 25 UUU H15 H15 H 0 1 N N N 64.511 30.735 -34.630 1.597 -1.042 2.044 H15 UUU 26 UUU O2 O5 O 0 1 N Y N 61.245 28.196 -36.249 -1.217 -1.732 -1.347 O2 UUU 27 UUU H5 H5 H 0 1 N N N 60.721 27.423 -36.075 -2.140 -1.750 -1.635 H5 UUU 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 UUU O8 C8 SING N N 1 UUU C8 C2 SING N N 2 UUU C2 C3 SING N N 3 UUU C2 C1 SING N N 4 UUU C3 C4 SING N N 5 UUU C3 N1 SING N N 6 UUU C4 C5 SING N N 7 UUU C1 C6 SING N N 8 UUU C1 O1 SING N N 9 UUU C6 C5 SING N N 10 UUU C6 O6 SING N N 11 UUU C5 O5 SING N N 12 UUU C1 H1 SING N N 13 UUU C2 H2 SING N N 14 UUU C3 H3 SING N N 15 UUU C4 H4 SING N N 16 UUU C5 H6 SING N N 17 UUU C6 H7 SING N N 18 UUU C8 H8 SING N N 19 UUU C8 H9 SING N N 20 UUU O8 H10 SING N N 21 UUU O1 H11 SING N N 22 UUU O6 H12 SING N N 23 UUU O5 H13 SING N N 24 UUU N1 H14 SING N N 25 UUU N1 H15 SING N N 26 UUU C4 O2 SING N N 27 UUU O2 H5 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 UUU SMILES ACDLabs 12.01 "C1(C(C(C(C(C1CO)N)O)O)O)O" UUU InChI InChI 1.03 "InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3+,4-,5-,6-,7-/m0/s1" UUU InChIKey InChI 1.03 SWVTZDDSAFUTKS-OUIVRQFQSA-N UUU SMILES_CANONICAL CACTVS 3.385 "N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO" UUU SMILES CACTVS 3.385 "N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO" UUU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C([C@@H]1[C@@H]([C@@H]([C@H](C([C@@H]1N)O)O)O)O)O" UUU SMILES "OpenEye OEToolkits" 2.0.4 "C(C1C(C(C(C(C1O)O)O)O)N)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 UUU "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol" UUU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1~{S},2~{S},3~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UUU "Create component" 2016-04-13 EBI UUU "Initial release" 2017-05-10 RCSB ##