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  
##
