data_LOG
#

_chem_comp.id                                   LOG
_chem_comp.name                                 "N-acetylglucosaminono-1,5-lactone (Z)-oxime"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C8 H14 N2 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        LOGNAC
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-07-22
_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                       234.207
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LOG
_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       2XM2
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     LOG
_pdbx_chem_comp_synonyms.name        LOGNAC
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
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
LOG  C2   C2    C  0  1  N  N  R   0.112  -31.700  32.516   0.811   0.474  -0.241  C2   LOG   1  
LOG  C3   C3    C  0  1  N  N  R  -0.149  -32.709  33.660  -0.115   1.528   0.379  C3   LOG   2  
LOG  C4   C4    C  0  1  N  N  S  -1.070  -32.129  34.749  -1.525   1.347  -0.193  C4   LOG   3  
LOG  C5   C5    C  0  1  N  N  R  -2.400  -31.736  34.063  -2.033  -0.057   0.143  C5   LOG   4  
LOG  C6   C6    C  0  1  N  N  N  -3.515  -31.269  35.006  -3.426  -0.254  -0.458  C6   LOG   5  
LOG  C7   C7    C  0  1  N  N  N  -0.557  -32.945  30.557   3.214   0.070  -0.212  C7   LOG   6  
LOG  C8   C8    C  0  1  N  N  N  -0.149  -33.470  29.208   4.552   0.099   0.481  C8   LOG   7  
LOG  N2   N2    N  0  1  N  N  N   0.466  -32.327  31.215   2.112   0.503   0.432  N2   LOG   8  
LOG  O1   O1    O  0  1  N  N  N  -1.808  -29.020  31.303   0.223  -3.135   0.570  O1   LOG   9  
LOG  O3   O3    O  0  1  N  N  N   1.145  -32.940  34.206   0.366   2.836   0.059  O3   LOG  10  
LOG  O4   O4    O  0  1  N  N  N  -1.258  -33.166  35.721  -2.400   2.321   0.381  O4   LOG  11  
LOG  O5   O5    O  0  1  N  N  N  -2.181  -30.648  33.153  -1.135  -1.028  -0.405  O5   LOG  12  
LOG  O6   O6    O  0  1  N  N  N  -3.027  -30.184  35.807  -3.948  -1.519  -0.047  O6   LOG  13  
LOG  C1   C1    C  0  1  N  N  N  -1.000  -30.736  32.340   0.172  -0.885  -0.059  C1   LOG  14  
LOG  O7   O7    O  0  1  N  N  N  -1.715  -32.988  31.019   3.128  -0.344  -1.349  O7   LOG  15  
LOG  N1   N1    N  0  1  N  N  N  -0.824  -29.931  31.434   0.842  -1.871   0.408  N1   LOG  16  
LOG  H2   H2    H  0  1  N  N  N   1.002  -31.146  32.849   0.943   0.680  -1.303  H2   LOG  17  
LOG  H3   H3    H  0  1  N  N  N  -0.651  -33.616  33.292  -0.141   1.401   1.461  H3   LOG  18  
LOG  HN2  HA    H  0  1  N  N  N   1.395  -32.298  30.846   2.180   0.834   1.342  HN2  LOG  19  
LOG  H4   H4    H  0  1  N  N  N  -0.657  -31.239  35.246  -1.498   1.475  -1.275  H4   LOG  20  
LOG  HO3  HB    H  0  1  N  Y  N   1.781  -32.991  33.503  -0.173   3.552   0.420  HO3  LOG  21  
LOG  H5   H5    H  0  1  N  N  N  -2.728  -32.666  33.575  -2.083  -0.177   1.225  H5   LOG  22  
LOG  HO4  HC    H  0  1  N  Y  N  -1.300  -34.008  35.283  -3.312   2.265   0.064  HO4  LOG  23  
LOG  H61  H61C  H  0  1  N  N  N  -4.380  -30.932  34.416  -4.087   0.541  -0.111  H61  LOG  24  
LOG  H62  H62C  H  0  1  N  N  N  -3.823  -32.101  35.656  -3.361  -0.223  -1.545  H62  LOG  25  
LOG  HO6  H6    H  0  1  N  Y  N  -2.919  -30.476  36.705  -4.831  -1.711  -0.391  HO6  LOG  26  
LOG  H81  H81C  H  0  1  N  N  N  -0.049  -32.632  28.503   4.431   0.499   1.488  H81  LOG  27  
LOG  H82  H82C  H  0  1  N  N  N   0.815  -33.993  29.294   4.954  -0.913   0.538  H82  LOG  28  
LOG  H83  H83C  H  0  1  N  N  N  -0.914  -34.169  28.840   5.238   0.732  -0.081  H83  LOG  29  
LOG  H1   H1    H  0  1  N  N  N  -2.158  -28.806  32.160   0.808  -3.816   0.928  H1   LOG  30  
#   #
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
LOG  C2  C3   SING  N  N   1  
LOG  C2  N2   SING  N  N   2  
LOG  C2  C1   SING  N  N   3  
LOG  C3  C4   SING  N  N   4  
LOG  C3  O3   SING  N  N   5  
LOG  C4  C5   SING  N  N   6  
LOG  C4  O4   SING  N  N   7  
LOG  C5  C6   SING  N  N   8  
LOG  C5  O5   SING  N  N   9  
LOG  C6  O6   SING  N  N  10  
LOG  C7  C8   SING  N  N  11  
LOG  C7  N2   SING  N  N  12  
LOG  C7  O7   DOUB  N  N  13  
LOG  O1  N1   SING  N  N  14  
LOG  O5  C1   SING  N  N  15  
LOG  C1  N1   DOUB  N  N  16  
LOG  C2  H2   SING  N  N  17  
LOG  C3  H3   SING  N  N  18  
LOG  N2  HN2  SING  N  N  19  
LOG  C4  H4   SING  N  N  20  
LOG  O3  HO3  SING  N  N  21  
LOG  C5  H5   SING  N  N  22  
LOG  O4  HO4  SING  N  N  23  
LOG  C6  H61  SING  N  N  24  
LOG  C6  H62  SING  N  N  25  
LOG  O6  HO6  SING  N  N  26  
LOG  C8  H81  SING  N  N  27  
LOG  C8  H82  SING  N  N  28  
LOG  C8  H83  SING  N  N  29  
LOG  O1  H1   SING  N  Z  30  
#   #
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
LOG  SMILES            ACDLabs               10.04  "O=C(NC1C(=N\O)\OC(CO)C(O)C1O)C"  
LOG  SMILES_CANONICAL  CACTVS                3.352  "CC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\O"  
LOG  SMILES            CACTVS                3.352  "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NO"  
LOG  SMILES_CANONICAL  "OpenEye OEToolkits"  1.6.1  "CC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\O)CO)O)O"  
LOG  SMILES            "OpenEye OEToolkits"  1.6.1  "CC(=O)NC1C(C(C(OC1=NO)CO)O)O"  
LOG  InChI             InChI                 1.03   "InChI=1S/C8H14N2O6/c1-3(12)9-5-7(14)6(13)4(2-11)16-8(5)10-15/h4-7,11,13-15H,2H2,1H3,(H,9,12)/b10-8-/t4-,5-,6-,7-/m1/s1"  
LOG  InChIKey          InChI                 1.03   NJBKCLCEXIDHDR-OANDGCGGSA-N  
#   #
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
LOG  "SYSTEMATIC NAME"  ACDLabs               10.04  
;N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxyimino)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamide (non-preferred
name)
;
  
LOG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-2-hydroxyimino-6-(hydroxymethyl)oxan-3-yl]ethanamide"  
#   #
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
LOG  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
LOG  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
LOG  "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
LOG  "Create component"          2010-07-22  EBI   
LOG  "Modify descriptor"         2011-06-04  RCSB  
LOG  "Other modification"        2020-07-03  RCSB  
LOG  "Modify name"               2020-07-17  RCSB  
LOG  "Modify synonyms"           2020-07-17  RCSB  
LOG  "Modify linking type"       2020-07-17  RCSB  
LOG  "Modify atom id"            2020-07-17  RCSB  
LOG  "Modify component atom id"  2020-07-17  RCSB  
LOG  "Modify leaving atom flag"  2020-07-17  RCSB  
##
