data_IF7
#

_chem_comp.id                                   IF7
_chem_comp.name                                 "(3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)piperidin-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H11 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "ISO-GALACTO-FAGOMINE LACTAM"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-03-17
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       161.156
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    IF7
_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       4UFJ
_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
IF7  O     O     O  0  1  N  N  N  75.928  90.855  19.724  -2.638  -1.259  -0.132  O     IF7   1  
IF7  C2    C2    C  0  1  N  N  N  76.986  90.292  19.427  -1.505  -0.826  -0.117  C2    IF7   2  
IF7  C3    C3    C  0  1  N  N  S  78.082  90.315  20.484  -1.260   0.544  -0.681  C3    IF7   3  
IF7  O3    O3    O  0  1  N  N  N  77.527  90.109  21.773  -2.303   1.425  -0.258  O3    IF7   4  
IF7  C4    C4    C  0  1  N  N  S  79.166  89.279  20.201   0.087   1.077  -0.188  C4    IF7   5  
IF7  O2    O2    O  0  1  N  N  N  78.683  87.981  20.531   0.001   1.390   1.203  O2    IF7   6  
IF7  C5    C5    C  0  1  N  N  R  79.599  89.338  18.736   1.148  -0.008  -0.409  C5    IF7   7  
IF7  C6    C6    C  0  1  N  N  N  80.710  88.355  18.433   2.534   0.558  -0.095  C6    IF7   8  
IF7  O1    O1    O  0  1  N  N  N  81.202  88.540  17.121   3.530  -0.417  -0.412  O1    IF7   9  
IF7  C1    C1    C  0  1  N  N  N  78.403  89.037  17.822   0.850  -1.181   0.526  C1    IF7  10  
IF7  N     N     N  0  1  N  N  N  77.176  89.729  18.241  -0.544  -1.590   0.405  N     IF7  11  
IF7  H3    H3    H  0  1  N  N  N  78.555  91.308  20.452  -1.251   0.490  -1.770  H3    IF7  12  
IF7  H     H     H  0  1  N  N  N  76.426  89.779  17.581  -0.788  -2.474   0.722  H     IF7  13  
IF7  HA    HA    H  0  1  N  N  N  76.592  90.273  21.745  -3.187   1.153  -0.541  HA    IF7  14  
IF7  H4    H4    H  0  1  N  N  N  80.039  89.516  20.826   0.355   1.972  -0.750  H4    IF7  15  
IF7  H2    H2    H  0  1  N  N  N  79.359  87.337  20.354  -0.664   2.060   1.415  H2    IF7  16  
IF7  H5    H5    H  0  1  N  N  N  79.957  90.355  18.518   1.116  -0.346  -1.445  H5    IF7  17  
IF7  H61C  H61C  H  0  0  N  N  N  81.530  88.506  19.150   2.703   1.456  -0.690  H61C  IF7  18  
IF7  H62C  H62C  H  0  0  N  N  N  80.321  87.331  18.531   2.594   0.807   0.964  H62C  IF7  19  
IF7  H11C  H11C  H  0  0  N  N  N  78.654  89.355  16.799   1.497  -2.020   0.269  H11C  IF7  20  
IF7  H12C  H12C  H  0  0  N  N  N  78.216  87.953  17.833   1.045  -0.881   1.555  H12C  IF7  21  
IF7  H1    H1    H  0  1  N  N  N  81.897  87.915  16.952   4.435  -0.126  -0.238  H1    IF7  22  
#   #
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
IF7  O   C2    DOUB  N  N   1  
IF7  C2  C3    SING  N  N   2  
IF7  C2  N     SING  N  N   3  
IF7  C3  O3    SING  N  N   4  
IF7  C3  C4    SING  N  N   5  
IF7  C4  O2    SING  N  N   6  
IF7  C4  C5    SING  N  N   7  
IF7  C5  C6    SING  N  N   8  
IF7  C5  C1    SING  N  N   9  
IF7  C6  O1    SING  N  N  10  
IF7  C1  N     SING  N  N  11  
IF7  C3  H3    SING  N  N  12  
IF7  N   H     SING  N  N  13  
IF7  O3  HA    SING  N  N  14  
IF7  C4  H4    SING  N  N  15  
IF7  O2  H2    SING  N  N  16  
IF7  C5  H5    SING  N  N  17  
IF7  C6  H61C  SING  N  N  18  
IF7  C6  H62C  SING  N  N  19  
IF7  C1  H11C  SING  N  N  20  
IF7  C1  H12C  SING  N  N  21  
IF7  O1  H1    SING  N  N  22  
#   #
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
IF7  InChI             InChI                 1.03   "InChI=1S/C6H11NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-5,8-10H,1-2H2,(H,7,11)/t3-,4+,5+/m1/s1"  
IF7  InChIKey          InChI                 1.03   ARBXEMIAJIJEQI-WISUUJSJSA-N  
IF7  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1CNC(=O)[C@@H](O)[C@H]1O"  
IF7  SMILES            CACTVS                3.385  "OC[CH]1CNC(=O)[CH](O)[CH]1O"  
IF7  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C1[C@@H]([C@@H]([C@@H](C(=O)N1)O)O)CO"  
IF7  SMILES            "OpenEye OEToolkits"  1.7.6  "C1C(C(C(C(=O)N1)O)O)CO"  
#
_pdbx_chem_comp_identifier.comp_id          IF7
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.7.6
_pdbx_chem_comp_identifier.identifier       "(3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)piperidin-2-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
IF7  "Create component"    2015-03-17  EBI   
IF7  "Initial release"     2015-03-25  RCSB  
IF7  "Other modification"  2016-11-01  EBI   
IF7  "Modify synonyms"     2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     IF7
_pdbx_chem_comp_synonyms.name        "ISO-GALACTO-FAGOMINE LACTAM"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
