data_TUX
#

_chem_comp.id                                   TUX
_chem_comp.name                                 "1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H41 N O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        TU-514
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-03-18
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       431.563
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TUX
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
TUX  C3G   C3G   C  0  1  N  N  R   5.466   -5.158   6.917   0.451   0.102  -4.125  C3G   TUX   1  
TUX  C4G   C4G   C  0  1  N  N  S   5.507   -6.627   7.308   1.858  -0.368  -4.512  C4G   TUX   2  
TUX  C5G   C5G   C  0  1  N  N  R   4.921   -7.490   6.193   2.227   0.228  -5.872  C5G   TUX   3  
TUX  C2G   C2G   C  0  1  N  N  S   4.038   -4.770   6.572  -0.511  -0.229  -5.270  C2G   TUX   4  
TUX  C1G   C1G   C  0  1  N  N  N   3.490   -5.682   5.475   0.038   0.360  -6.571  C1G   TUX   5  
TUX  O5G   O5G   O  0  1  N  N  N   3.582   -7.072   5.855   1.307  -0.219  -6.866  O5G   TUX   6  
TUX  O3G   O3G   O  0  1  N  N  N   5.957   -4.324   7.983   0.024  -0.579  -2.916  O3G   TUX   7  
TUX  O1A   O1A   O  0  1  N  N  N   8.219   -4.409   7.500   0.870   1.013  -1.639  O1A   TUX   8  
TUX  C1A   C1A   C  0  1  N  N  N   7.326   -4.609   8.323   0.283  -0.039  -1.715  C1A   TUX   9  
TUX  C2A   C2A   C  0  1  N  N  N   7.674   -5.102   9.718  -0.160  -0.747  -0.460  C2A   TUX  10  
TUX  C3A   C3A   C  0  1  N  N  N   8.618   -4.101  10.376   0.255   0.073   0.761  C3A   TUX  11  
TUX  C4A   C4A   C  0  1  N  N  N   8.997   -4.521  11.794  -0.194  -0.644   2.035  C4A   TUX  12  
TUX  C5A   C5A   C  0  1  N  N  N   9.933   -3.469  12.383   0.220   0.176   3.257  C5A   TUX  13  
TUX  C6A   C6A   C  0  1  N  N  N  10.349   -3.795  13.813  -0.229  -0.541   4.531  C6A   TUX  14  
TUX  C7A   C7A   C  0  1  N  N  N  11.269   -2.683  14.305   0.186   0.279   5.754  C7A   TUX  15  
TUX  C8A   C8A   C  0  1  N  N  N  11.738   -2.914  15.738  -0.263  -0.439   7.027  C8A   TUX  16  
TUX  C9A   C9A   C  0  1  N  N  N  12.656   -1.769  16.151   0.151   0.382   8.250  C9A   TUX  17  
TUX  CAA   CAA   C  0  1  N  N  N  13.174   -1.960  17.572  -0.298  -0.336   9.523  CAA   TUX  18  
TUX  CBA   CBA   C  0  1  N  N  N  14.099   -0.805  17.944   0.117   0.484  10.746  CBA   TUX  19  
TUX  CCA   CCA   C  0  1  N  N  N  14.642   -0.982  19.356  -0.332  -0.233  12.020  CCA   TUX  20  
TUX  CDA   CDA   C  0  1  N  N  N  15.561    0.181  19.719   0.082   0.587  13.242  CDA   TUX  21  
TUX  CEA   CEA   C  0  1  N  N  N  16.111    0.008  21.132  -0.367  -0.130  14.516  CEA   TUX  22  
TUX  CZH   CZH   C  0  1  N  N  N   3.979   -3.299   6.159  -1.886   0.373  -4.974  CZH   TUX  23  
TUX  CYH   CYH   C  0  1  N  N  N   2.534   -2.874   5.943  -2.832   0.046  -6.100  CYH   TUX  24  
TUX  OYH   OYH   O  0  1  N  N  N   1.658   -3.721   5.781  -2.445  -0.604  -7.047  OYH   TUX  25  
TUX  NXH   NXH   N  0  1  N  N  N   2.280   -1.570   5.951  -4.108   0.478  -6.056  NXH   TUX  26  
TUX  OXH   OXH   O  0  1  N  N  N   0.935   -1.096   5.761  -4.997   0.170  -7.114  OXH   TUX  27  
TUX  O4G   O4G   O  0  1  N  N  N   6.844   -7.026   7.569   2.801   0.063  -3.528  O4G   TUX  28  
TUX  C6G   C6G   C  0  1  N  N  N   4.858   -8.960   6.557   3.642  -0.212  -6.253  C6G   TUX  29  
TUX  O6G   O6G   O  0  1  N  N  N   4.329   -9.731   5.488   3.993   0.352  -7.517  O6G   TUX  30  
TUX  H3G   H3G   H  0  1  N  N  N   6.091   -5.008   6.026   0.460   1.178  -3.955  H3G   TUX  31  
TUX  H4G   H4G   H  0  1  N  N  N   4.880   -6.757   8.201   1.870  -1.456  -4.576  H4G   TUX  32  
TUX  H5G   H5G   H  0  1  N  N  N   5.545   -7.360   5.297   2.191   1.316  -5.809  H5G   TUX  33  
TUX  H2G   H2G   H  0  1  N  N  N   3.433   -4.912   7.478  -0.601  -1.311  -5.370  H2G   TUX  34  
TUX  H1G1  1H1G  H  0  0  N  N  N   4.103   -5.553   4.572  -0.654   0.148  -7.386  H1G1  TUX  35  
TUX  H1G2  2H1G  H  0  0  N  N  N   2.446   -5.484   5.220   0.148   1.439  -6.462  H1G2  TUX  36  
TUX  H2A2  2H2A  H  0  0  N  N  N   8.159   -6.087   9.661   0.307  -1.730  -0.413  H2A2  TUX  37  
TUX  H2A3  3H2A  H  0  0  N  N  N   6.759   -5.189  10.321  -1.244  -0.860  -0.471  H2A3  TUX  38  
TUX  H3A3  3H3A  H  0  0  N  N  N   8.123   -3.120  10.418  -0.212   1.057   0.714  H3A3  TUX  39  
TUX  H3A2  2H3A  H  0  0  N  N  N   9.530   -4.018   9.768   1.339   0.186   0.772  H3A2  TUX  40  
TUX  H4A2  2H4A  H  0  0  N  N  N   9.498   -5.499  11.780   0.273  -1.628   2.082  H4A2  TUX  41  
TUX  H4A3  3H4A  H  0  0  N  N  N   8.089   -4.590  12.408  -1.278  -0.757   2.025  H4A3  TUX  42  
TUX  H5A3  3H5A  H  0  0  N  N  N   9.422   -2.498  12.383  -0.246   1.160   3.210  H5A3  TUX  43  
TUX  H5A2  2H5A  H  0  0  N  N  N  10.853   -3.421  11.777   1.304   0.289   3.268  H5A2  TUX  44  
TUX  H6A2  2H6A  H  0  0  N  N  N  10.873   -4.760  13.842   0.238  -1.525   4.578  H6A2  TUX  45  
TUX  H6A3  3H6A  H  0  0  N  N  N   9.457   -3.851  14.452  -1.313  -0.655   4.521  H6A3  TUX  46  
TUX  H7A3  3H7A  H  0  0  N  N  N  10.730   -1.734  14.237  -0.281   1.262   5.707  H7A3  TUX  47  
TUX  H7A2  2H7A  H  0  0  N  N  N  12.148   -2.634  13.650   1.270   0.392   5.764  H7A2  TUX  48  
TUX  H8A2  2H8A  H  0  0  N  N  N  12.285   -3.855  15.814   0.204  -1.422   7.074  H8A2  TUX  49  
TUX  H8A3  3H8A  H  0  0  N  N  N  10.875   -2.956  16.416  -1.347  -0.552   7.017  H8A3  TUX  50  
TUX  H9A3  3H9A  H  0  0  N  N  N  12.084   -0.834  16.093  -0.315   1.365   8.203  H9A3  TUX  51  
TUX  H9A2  2H9A  H  0  0  N  N  N  13.501   -1.709  15.456   1.235   0.495   8.260  H9A2  TUX  52  
TUX  HAA2  2HAA  H  0  0  N  N  N  13.732   -2.901  17.647   0.169  -1.319   9.570  HAA2  TUX  53  
TUX  HAA3  3HAA  H  0  0  N  N  N  12.326   -1.999  18.270  -1.382  -0.449   9.513  HAA3  TUX  54  
TUX  HBA3  3HBA  H  0  0  N  N  N  13.544    0.140  17.892  -0.350   1.468  10.699  HBA3  TUX  55  
TUX  HBA2  2HBA  H  0  0  N  N  N  14.946   -0.776  17.246   1.201   0.598  10.756  HBA2  TUX  56  
TUX  HCA2  2HCA  H  0  0  N  N  N  15.203   -1.924  19.416   0.135  -1.216  12.066  HCA2  TUX  57  
TUX  HCA3  3HCA  H  0  0  N  N  N  13.805   -1.014  20.067  -1.416  -0.346  12.009  HCA3  TUX  58  
TUX  HDA3  3HDA  H  0  0  N  N  N  14.994    1.120  19.661  -0.384   1.571  13.195  HDA3  TUX  59  
TUX  HDA2  2HDA  H  0  0  N  N  N  16.400    0.223  19.010   1.166   0.700  13.252  HDA2  TUX  60  
TUX  HEA1  1HEA  H  0  0  N  N  N  16.767    0.854  21.382  -0.071   0.454  15.386  HEA1  TUX  61  
TUX  HEA2  2HEA  H  0  0  N  N  N  16.685   -0.925  21.187  -1.451  -0.243  14.505  HEA2  TUX  62  
TUX  HEA3  3HEA  H  0  0  N  N  N  15.286   -0.033  21.858   0.100  -1.114  14.563  HEA3  TUX  63  
TUX  HZH2  2HZH  H  0  0  N  N  N   4.573   -3.124   5.256  -1.795   1.455  -4.878  HZH2  TUX  64  
TUX  HZH3  3HZH  H  0  0  N  N  N   4.400   -2.696   6.975  -2.272  -0.042  -4.043  HZH3  TUX  65  
TUX  HNH1  1HNH  H  0  0  N  N  N   3.018   -0.936   6.064  -4.417   0.998  -5.298  HNH1  TUX  66  
TUX  HOH1  1HOH  H  0  0  N  N  N   0.609   -0.920   4.875  -5.849   0.568  -6.888  HOH1  TUX  67  
TUX  HOG4  4HOG  H  0  0  N  N  N   6.858   -7.947   7.834   3.669  -0.251  -3.817  HOG4  TUX  68  
TUX  H6G2  2H6G  H  0  0  N  N  N   4.226   -9.081   7.447   3.678  -1.300  -6.318  H6G2  TUX  69  
TUX  H6G3  3H6G  H  0  0  N  N  N   5.872   -9.312   6.792   4.346   0.129  -5.494  H6G3  TUX  70  
TUX  HOG6  6HOG  H  0  0  N  N  N   4.310  -10.656   5.743   4.889   0.050  -7.719  HOG6  TUX  71  
#   #
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
TUX  C3G  C4G   SING  N  N   1  
TUX  C3G  C2G   SING  N  N   2  
TUX  C3G  O3G   SING  N  N   3  
TUX  C3G  H3G   SING  N  N   4  
TUX  C4G  C5G   SING  N  N   5  
TUX  C4G  O4G   SING  N  N   6  
TUX  C4G  H4G   SING  N  N   7  
TUX  C5G  O5G   SING  N  N   8  
TUX  C5G  C6G   SING  N  N   9  
TUX  C5G  H5G   SING  N  N  10  
TUX  C2G  C1G   SING  N  N  11  
TUX  C2G  CZH   SING  N  N  12  
TUX  C2G  H2G   SING  N  N  13  
TUX  C1G  O5G   SING  N  N  14  
TUX  C1G  H1G1  SING  N  N  15  
TUX  C1G  H1G2  SING  N  N  16  
TUX  O3G  C1A   SING  N  N  17  
TUX  O1A  C1A   DOUB  N  N  18  
TUX  C1A  C2A   SING  N  N  19  
TUX  C2A  C3A   SING  N  N  20  
TUX  C2A  H2A2  SING  N  N  21  
TUX  C2A  H2A3  SING  N  N  22  
TUX  C3A  C4A   SING  N  N  23  
TUX  C3A  H3A3  SING  N  N  24  
TUX  C3A  H3A2  SING  N  N  25  
TUX  C4A  C5A   SING  N  N  26  
TUX  C4A  H4A2  SING  N  N  27  
TUX  C4A  H4A3  SING  N  N  28  
TUX  C5A  C6A   SING  N  N  29  
TUX  C5A  H5A3  SING  N  N  30  
TUX  C5A  H5A2  SING  N  N  31  
TUX  C6A  C7A   SING  N  N  32  
TUX  C6A  H6A2  SING  N  N  33  
TUX  C6A  H6A3  SING  N  N  34  
TUX  C7A  C8A   SING  N  N  35  
TUX  C7A  H7A3  SING  N  N  36  
TUX  C7A  H7A2  SING  N  N  37  
TUX  C8A  C9A   SING  N  N  38  
TUX  C8A  H8A2  SING  N  N  39  
TUX  C8A  H8A3  SING  N  N  40  
TUX  C9A  CAA   SING  N  N  41  
TUX  C9A  H9A3  SING  N  N  42  
TUX  C9A  H9A2  SING  N  N  43  
TUX  CAA  CBA   SING  N  N  44  
TUX  CAA  HAA2  SING  N  N  45  
TUX  CAA  HAA3  SING  N  N  46  
TUX  CBA  CCA   SING  N  N  47  
TUX  CBA  HBA3  SING  N  N  48  
TUX  CBA  HBA2  SING  N  N  49  
TUX  CCA  CDA   SING  N  N  50  
TUX  CCA  HCA2  SING  N  N  51  
TUX  CCA  HCA3  SING  N  N  52  
TUX  CDA  CEA   SING  N  N  53  
TUX  CDA  HDA3  SING  N  N  54  
TUX  CDA  HDA2  SING  N  N  55  
TUX  CEA  HEA1  SING  N  N  56  
TUX  CEA  HEA2  SING  N  N  57  
TUX  CEA  HEA3  SING  N  N  58  
TUX  CZH  CYH   SING  N  N  59  
TUX  CZH  HZH2  SING  N  N  60  
TUX  CZH  HZH3  SING  N  N  61  
TUX  CYH  OYH   DOUB  N  N  62  
TUX  CYH  NXH   SING  N  N  63  
TUX  NXH  OXH   SING  N  N  64  
TUX  NXH  HNH1  SING  N  N  65  
TUX  OXH  HOH1  SING  N  N  66  
TUX  O4G  HOG4  SING  N  N  67  
TUX  C6G  O6G   SING  N  N  68  
TUX  C6G  H6G2  SING  N  N  69  
TUX  C6G  H6G3  SING  N  N  70  
TUX  O6G  HOG6  SING  N  N  71  
#   #
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
TUX  SMILES            ACDLabs               10.04  "O=C(NO)CC1C(OC(=O)CCCCCCCCCCCCC)C(O)C(OC1)CO"  
TUX  SMILES_CANONICAL  CACTVS                3.341  "CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@H](CO)[C@H]1O)CC(=O)NO"  
TUX  SMILES            CACTVS                3.341  "CCCCCCCCCCCCCC(=O)O[CH]1[CH](CO[CH](CO)[CH]1O)CC(=O)NO"  
TUX  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]([C@H]1O)CO)CC(=O)NO"  
TUX  SMILES            "OpenEye OEToolkits"  1.5.0  "CCCCCCCCCCCCCC(=O)OC1C(COC(C1O)CO)CC(=O)NO"  
TUX  InChI             InChI                 1.03   "InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18+,21+,22+/m0/s1"  
TUX  InChIKey          InChI                 1.03   INAPDIIIYSWKOC-XHIHJMKYSA-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
TUX  "SYSTEMATIC NAME"  ACDLabs               10.04  "1,5-anhydro-2-deoxy-2-[2-(hydroxyamino)-2-oxoethyl]-3-O-tetradecanoyl-D-glucitol"  
TUX  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[(2R,3S,4R,5S)-3-hydroxy-5-[2-(hydroxyamino)-2-oxo-ethyl]-2-(hydroxymethyl)oxan-4-yl] tetradecanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TUX  "Create component"   2003-03-18  RCSB  
TUX  "Modify descriptor"  2011-06-04  RCSB  
TUX  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TUX
_pdbx_chem_comp_synonyms.name        TU-514
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
