data_C76
#

_chem_comp.id                                   C76
_chem_comp.name                                 "2,2,2-tris(fluoranyl)-N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H12 F3 N O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        N-trifluoroacetyl-D-glucosamine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-12
_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                       275.179
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    C76
_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       6JTK
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
C76  C1   C1   C  0  1  N  N  R  28.172  78.065  106.047   0.786   1.097   0.326  C1   C76   1  
C76  C2   C2   C  0  1  N  N  R  29.578  77.775  106.395   0.201  -0.199  -0.242  C2   C76   2  
C76  C3   C3   C  0  1  N  N  R  29.717  76.601  107.282   1.079  -1.378   0.189  C3   C76   3  
C76  C4   C4   C  0  1  N  N  S  28.913  76.793  108.529   2.515  -1.131  -0.285  C4   C76   4  
C76  C5   C5   C  0  1  N  N  R  27.443  77.038  108.199   3.010   0.201   0.284  C5   C76   5  
C76  C6   C6   C  0  1  N  N  N  26.648  77.420  109.380   4.422   0.483  -0.233  C6   C76   6  
C76  C7   C7   C  0  1  N  N  N  31.518  78.085  104.748  -2.200   0.201  -0.350  C7   C76   7  
C76  C8   C8   C  0  1  N  N  N  32.012  77.875  103.321  -3.599   0.007   0.176  C8   C76   8  
C76  N2   N1   N  0  1  N  N  N  30.200  77.625  105.053  -1.158  -0.388   0.270  N2   C76   9  
C76  O1   O1   O  0  1  N  N  N  28.102  79.197  105.299   0.004   2.208  -0.119  O1   C76  10  
C76  O3   O2   O  0  1  N  N  N  31.081  76.376  107.576   0.582  -2.583  -0.397  O3   C76  11  
C76  O4   O3   O  0  1  N  N  N  29.062  75.713  109.436   3.358  -2.190   0.174  O4   C76  12  
C76  O5   O4   O  0  1  N  N  N  27.263  78.088  107.258   2.132   1.250  -0.129  O5   C76  13  
C76  O6   O5   O  0  1  N  N  N  26.871  78.711  109.866   4.929   1.666   0.388  O6   C76  14  
C76  O7   O6   O  0  1  N  N  N  32.229  78.603  105.592  -2.012   0.888  -1.332  O7   C76  15  
C76  F    F1   F  0  1  N  N  N  33.277  77.582  103.373  -4.502   0.710  -0.628  F    C76  16  
C76  F01  F2   F  0  1  N  N  N  31.309  76.862  102.782  -3.919  -1.355   0.156  F01  C76  17  
C76  F02  F3   F  0  1  N  N  N  31.809  79.033  102.581  -3.673   0.484   1.489  F02  C76  18  
C76  H1   H1   H  0  1  N  N  N  27.827  77.227  105.424   0.773   1.056   1.415  H1   C76  19  
C76  H2   H2   H  0  1  N  N  N  30.013  78.654  106.893   0.177  -0.141  -1.330  H2   C76  20  
C76  H3   H3   H  0  1  N  N  N  29.316  75.724  106.753   1.062  -1.467   1.275  H3   C76  21  
C76  H4   H4   H  0  1  N  N  N  29.286  77.705  109.018   2.537  -1.094  -1.374  H4   C76  22  
C76  H5   H5   H  0  1  N  N  N  27.030  76.106  107.786   3.026   0.147   1.373  H5   C76  23  
C76  H6   H6   H  0  1  N  N  N  25.584  77.338  109.113   5.071  -0.359   0.004  H6   C76  24  
C76  H7   H7   H  0  1  N  N  N  26.879  76.710  110.188   4.391   0.625  -1.314  H7   C76  25  
C76  H8   H8   H  0  1  N  N  N  29.671  77.181  104.330  -1.309  -0.937   1.055  H8   C76  26  
C76  H9   H9   H  0  1  N  N  N  27.195  79.376  105.080   0.318   3.064   0.203  H9   C76  27  
C76  H10  H10  H  0  1  N  N  N  31.162  75.620  108.146   1.092  -3.372  -0.166  H10  C76  28  
C76  H11  H11  H  0  1  N  N  N  28.537  75.875  110.211   4.283  -2.099  -0.090  H11  C76  29  
C76  H12  H12  H  0  1  N  N  N  26.318  78.865  110.623   5.823   1.906   0.106  H12  C76  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
C76  F02  C8   SING  N  N   1  
C76  F01  C8   SING  N  N   2  
C76  C8   F    SING  N  N   3  
C76  C8   C7   SING  N  N   4  
C76  C7   N2   SING  N  N   5  
C76  C7   O7   DOUB  N  N   6  
C76  N2   C2   SING  N  N   7  
C76  O1   C1   SING  N  N   8  
C76  C1   C2   SING  N  N   9  
C76  C1   O5   SING  N  N  10  
C76  C2   C3   SING  N  N  11  
C76  O5   C5   SING  N  N  12  
C76  C3   O3   SING  N  N  13  
C76  C3   C4   SING  N  N  14  
C76  C5   C4   SING  N  N  15  
C76  C5   C6   SING  N  N  16  
C76  C4   O4   SING  N  N  17  
C76  C6   O6   SING  N  N  18  
C76  C1   H1   SING  N  N  19  
C76  C2   H2   SING  N  N  20  
C76  C3   H3   SING  N  N  21  
C76  C4   H4   SING  N  N  22  
C76  C5   H5   SING  N  N  23  
C76  C6   H6   SING  N  N  24  
C76  C6   H7   SING  N  N  25  
C76  N2   H8   SING  N  N  26  
C76  O1   H9   SING  N  N  27  
C76  O3   H10  SING  N  N  28  
C76  O4   H11  SING  N  N  29  
C76  O6   H12  SING  N  N  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
C76  InChI             InChI                 1.03   "InChI=1S/C8H12F3NO6/c9-8(10,11)7(17)12-3-5(15)4(14)2(1-13)18-6(3)16/h2-6,13-16H,1H2,(H,12,17)/t2-,3-,4-,5-,6-/m1/s1"  
C76  InChIKey          InChI                 1.03   ZXNYUXIMAXVSFN-QZABAPFNSA-N  
C76  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1O[C@@H](O)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O"  
C76  SMILES            CACTVS                3.385  "OC[CH]1O[CH](O)[CH](NC(=O)C(F)(F)F)[CH](O)[CH]1O"  
C76  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)C(F)(F)F)O)O)O"  
C76  SMILES            "OpenEye OEToolkits"  2.0.6  "C(C1C(C(C(C(O1)O)NC(=O)C(F)(F)F)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          C76
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2,2,2-tris(fluoranyl)-~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
C76  "Create component"  2019-04-12  PDBJ  
C76  "Initial release"   2020-05-13  RCSB  
C76  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     C76
_pdbx_chem_comp_synonyms.name        N-trifluoroacetyl-D-glucosamine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
