data_SNW
#

_chem_comp.id                                   SNW
_chem_comp.name                                 Deoxyfructosylglutamine
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H20 N2 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        santhopine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-06-12
_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                       308.285
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SNW
_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       5L9M
_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
SNW  OAB  O1   O  0  1  N  N  N  13.982  63.857  -11.750  -2.993  -1.939  -0.627  OAB  SNW   1  
SNW  CAF  C1   C  0  1  N  N  S  15.230  63.874  -12.401  -2.812  -0.525  -0.538  CAF  SNW   2  
SNW  CAG  C2   C  0  1  N  N  R  15.383  63.047  -13.556  -4.010   0.100   0.184  CAG  SNW   3  
SNW  OAC  O2   O  0  1  N  N  N  14.877  61.703  -13.308  -5.196  -0.116  -0.583  OAC  SNW   4  
SNW  CAH  C3   C  0  1  N  N  R  16.683  63.011  -14.111  -3.769   1.604   0.343  CAH  SNW   5  
SNW  OAI  O3   O  0  1  N  N  N  17.526  62.137  -13.401  -3.688   2.213  -0.947  OAI  SNW   6  
SNW  CAO  C4   C  0  1  N  N  N  17.326  64.380  -14.237  -2.456   1.826   1.097  CAO  SNW   7  
SNW  OAN  O4   O  0  1  N  N  N  17.104  65.152  -13.095  -1.388   1.194   0.388  OAN  SNW   8  
SNW  CAM  C5   C  0  1  N  N  R  15.804  65.258  -12.633  -1.535  -0.221   0.249  CAM  SNW   9  
SNW  OAQ  O5   O  0  1  N  N  N  15.021  65.862  -13.493  -1.621  -0.820   1.543  OAQ  SNW  10  
SNW  CAL  C6   C  0  1  N  N  N  15.867  66.082  -11.385  -0.326  -0.788  -0.497  CAL  SNW  11  
SNW  N    N1   N  0  1  N  N  N  16.571  67.334  -11.517   0.899  -0.495   0.260  N    SNW  12  
SNW  CA   C7   C  0  1  N  N  S  16.438  68.228  -10.396   2.083  -1.027  -0.428  CA   SNW  13  
SNW  C    C8   C  0  1  N  N  N  15.182  69.018  -10.539   2.274  -2.474  -0.053  C    SNW  14  
SNW  O    O6   O  0  1  N  N  N  14.468  68.894  -11.531   1.504  -3.007   0.709  O    SNW  15  
SNW  CB   C9   C  0  1  N  N  N  17.605  69.214  -10.383   3.317  -0.224  -0.012  CB   SNW  16  
SNW  CG   C10  C  0  1  N  N  N  17.724  70.135  -11.548   3.177   1.218  -0.503  CG   SNW  17  
SNW  CD   C11  C  0  1  N  N  N  18.972  70.984  -11.622   4.393   2.009  -0.094  CD   SNW  18  
SNW  OE1  O7   O  0  1  N  N  N  19.584  71.257  -10.625   5.284   1.472   0.530  OE1  SNW  19  
SNW  NE2  N2   N  0  1  N  N  N  19.441  71.432  -12.856   4.490   3.313  -0.420  NE2  SNW  20  
SNW  OXT  O8   O  0  1  N  N  N  14.902  69.814   -9.663   3.302  -3.169  -0.566  OXT  SNW  21  
SNW  H1   H1   H  0  1  N  N  N  14.006  64.443  -11.003  -3.786  -2.205  -1.113  H1   SNW  22  
SNW  H2   H2   H  0  1  N  N  N  15.923  63.436  -11.667  -2.731  -0.104  -1.540  H2   SNW  23  
SNW  H3   H3   H  0  1  N  N  N  14.728  63.476  -14.329  -4.123  -0.359   1.167  H3   SNW  24  
SNW  H4   H4   H  0  1  N  N  N  14.004  61.756  -12.936  -5.996   0.254  -0.184  H4   SNW  25  
SNW  H5   H5   H  0  1  N  N  N  16.591  62.621  -15.135  -4.592   2.047   0.904  H5   SNW  26  
SNW  H6   H6   H  0  1  N  N  N  17.112  61.285  -13.330  -3.536   3.168  -0.923  H6   SNW  27  
SNW  H7   H7   H  0  1  N  N  N  18.409  64.255  -14.380  -2.258   2.895   1.176  H7   SNW  28  
SNW  H8   H8   H  0  1  N  N  N  16.898  64.898  -15.108  -2.533   1.396   2.096  H8   SNW  29  
SNW  H9   H9   H  0  1  N  N  N  14.141  65.914  -13.139  -0.845  -0.668   2.100  H9   SNW  30  
SNW  H10  H10  H  0  1  N  N  N  14.837  66.301  -11.068  -0.438  -1.867  -0.603  H10  SNW  31  
SNW  H11  H11  H  0  1  N  N  N  16.370  65.487  -10.608  -0.261  -0.331  -1.484  H11  SNW  32  
SNW  H12  H12  H  0  1  N  N  N  17.543  67.132  -11.639   0.992   0.495   0.427  H12  SNW  33  
SNW  H14  H14  H  0  1  N  N  N  16.423  67.666   -9.450   1.943  -0.946  -1.506  H14  SNW  34  
SNW  H15  H15  H  0  1  N  N  N  18.534  68.628  -10.327   3.406  -0.231   1.074  H15  SNW  35  
SNW  H16  H16  H  0  1  N  N  N  16.860  70.815  -11.524   3.088   1.225  -1.589  H16  SNW  36  
SNW  H17  H17  H  0  1  N  N  N  20.279  71.975  -12.905   3.777   3.743  -0.918  H17  SNW  37  
SNW  H18  H18  H  0  1  N  N  N  18.939  71.210  -13.692   5.273   3.822  -0.156  H18  SNW  38  
SNW  H19  H19  H  0  1  N  N  N  14.099  70.267   -9.891   3.383  -4.094  -0.296  H19  SNW  39  
SNW  H13  H13  H  0  1  N  N  N  17.507  69.833   -9.479   4.207  -0.673  -0.453  H13  SNW  40  
SNW  H20  H20  H  0  1  N  N  N  17.683  69.523  -12.461   2.286   1.667  -0.063  H20  SNW  41  
#   #
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
SNW  CAO  CAH  SING  N  N   1  
SNW  CAO  OAN  SING  N  N   2  
SNW  CAH  CAG  SING  N  N   3  
SNW  CAH  OAI  SING  N  N   4  
SNW  CAG  OAC  SING  N  N   5  
SNW  CAG  CAF  SING  N  N   6  
SNW  OAQ  CAM  SING  N  N   7  
SNW  OAN  CAM  SING  N  N   8  
SNW  NE2  CD   SING  N  N   9  
SNW  CAM  CAF  SING  N  N  10  
SNW  CAM  CAL  SING  N  N  11  
SNW  CAF  OAB  SING  N  N  12  
SNW  CD   CG   SING  N  N  13  
SNW  CD   OE1  DOUB  N  N  14  
SNW  CG   CB   SING  N  N  15  
SNW  O    C    DOUB  N  N  16  
SNW  N    CAL  SING  N  N  17  
SNW  N    CA   SING  N  N  18  
SNW  C    CA   SING  N  N  19  
SNW  C    OXT  SING  N  N  20  
SNW  CA   CB   SING  N  N  21  
SNW  OAB  H1   SING  N  N  22  
SNW  CAF  H2   SING  N  N  23  
SNW  CAG  H3   SING  N  N  24  
SNW  OAC  H4   SING  N  N  25  
SNW  CAH  H5   SING  N  N  26  
SNW  OAI  H6   SING  N  N  27  
SNW  CAO  H7   SING  N  N  28  
SNW  CAO  H8   SING  N  N  29  
SNW  OAQ  H9   SING  N  N  30  
SNW  CAL  H10  SING  N  N  31  
SNW  CAL  H11  SING  N  N  32  
SNW  N    H12  SING  N  N  33  
SNW  CA   H14  SING  N  N  34  
SNW  CB   H15  SING  N  N  35  
SNW  CG   H16  SING  N  N  36  
SNW  NE2  H17  SING  N  N  37  
SNW  NE2  H18  SING  N  N  38  
SNW  OXT  H19  SING  N  N  39  
SNW  CB   H13  SING  N  N  40  
SNW  CG   H20  SING  N  N  41  
#   #
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
SNW  InChI             InChI                 1.03   "InChI=1S/C11H20N2O8/c12-7(15)2-1-5(10(18)19)13-4-11(20)9(17)8(16)6(14)3-21-11/h5-6,8-9,13-14,16-17,20H,1-4H2,(H2,12,15)(H,18,19)/t5-,6+,8+,9-,11+/m0/s1"  
SNW  InChIKey          InChI                 1.03   SNIATPDKUZZXAT-VISRLPHGSA-N  
SNW  SMILES_CANONICAL  CACTVS                3.385  "NC(=O)CC[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(O)=O"  
SNW  SMILES            CACTVS                3.385  "NC(=O)CC[CH](NC[C]1(O)OC[CH](O)[CH](O)[CH]1O)C(O)=O"  
SNW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "C1[C@H]([C@H]([C@@H]([C@](O1)(CN[C@@H](CCC(=O)N)C(=O)O)O)O)O)O"  
SNW  SMILES            "OpenEye OEToolkits"  2.0.5  "C1C(C(C(C(O1)(CNC(CCC(=O)N)C(=O)O)O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          SNW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "(2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{R},3~{S},4~{R},5~{R})-2,3,4,5-tetrakis(oxidanyl)oxan-2-yl]methylamino]pentanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SNW  "Create component"  2016-06-12  EBI   
SNW  "Initial release"   2016-09-21  RCSB  
SNW  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SNW
_pdbx_chem_comp_synonyms.name        santhopine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
