data_TNY
#

_chem_comp.id                                   TNY
_chem_comp.name                                 "(2S,3R)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name)"
_chem_comp.type                                 "L-peptide linking"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C12 H22 N2 O8"
_chem_comp.mon_nstd_parent_comp_id              THR
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-07-25
_chem_comp.pdbx_modified_date                   2022-02-08
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  OBS
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       322.312
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TNY
_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       3IET
_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
TNY  C     C     C  0  1  N  N  N  -3.361   1.681  10.487   3.177   1.255  -0.147  C     TNY   1  
TNY  N     N     N  0  1  N  N  N  -1.158   1.345   9.490   1.898   2.717  -1.608  N     TNY   2  
TNY  O     O     O  0  1  N  N  N  -3.304   2.828  10.046   3.359   0.554  -1.114  O     TNY   3  
TNY  C1    C1    C  0  1  N  N  S  -1.884   2.652  13.190  -0.318  -0.144   0.742  C1    TNY   4  
TNY  C2    C2    C  0  1  N  N  R  -1.223   3.995  13.499  -0.536  -1.503   0.073  C2    TNY   5  
TNY  N2    N2    N  0  1  N  N  N  -0.957   4.683  12.255   0.759  -2.087  -0.285  N2    TNY   6  
TNY  C3    C3    C  0  1  N  N  R   0.101   3.765  14.213  -1.379  -1.311  -1.192  C3    TNY   7  
TNY  O3    O3    O  0  1  N  N  N   0.748   5.011  14.461  -1.650  -2.584  -1.783  O3    TNY   8  
TNY  C4    C4    C  0  1  N  N  R  -0.199   3.040  15.506  -2.698  -0.630  -0.816  C4    TNY   9  
TNY  O4    O4    O  0  1  N  N  N  -1.047   3.866  16.324  -3.440  -1.478   0.063  O4    TNY  10  
TNY  C5    C5    C  0  1  N  N  R  -0.901   1.728  15.162  -2.396   0.696  -0.112  C5    TNY  11  
TNY  O5    O5    O  0  1  N  N  N  -2.132   1.944  14.418  -1.584   0.449   1.038  O5    TNY  12  
TNY  C6    C6    C  0  1  N  N  N  -1.204   0.957  16.432  -3.707   1.354   0.321  C6    TNY  13  
TNY  O6    O6    O  0  1  N  N  N   0.008   0.671  17.135  -3.433   2.644   0.872  O6    TNY  14  
TNY  C7    C7    C  0  1  N  N  N  -1.483   5.895  12.074   1.455  -2.793   0.627  C7    TNY  15  
TNY  O7    O7    O  0  1  N  N  N  -2.195   6.449  12.917   1.009  -2.946   1.745  O7    TNY  16  
TNY  C8    C8    C  0  1  N  N  N  -1.155   6.554  10.746   2.787  -3.393   0.259  C8    TNY  17  
TNY  CA    CA    C  0  1  N  N  S  -2.145   0.768  10.420   2.166   2.372  -0.206  CA    TNY  18  
TNY  CB    CB    C  0  1  N  N  R  -1.445   0.636  11.786   0.868   1.921   0.466  CB    TNY  19  
TNY  OG1   OG1   O  0  1  N  N  N  -0.985   1.876  12.381   0.414   0.710  -0.141  OG1   TNY  20  
TNY  CG2   CG2   C  0  1  N  N  N  -0.227  -0.295  11.706  -0.197   3.007   0.297  CG2   TNY  21  
TNY  OXT   OXT   O  0  1  N  N  N  -4.577   1.202  11.067   3.869   1.036   0.982  OXT   TNY  22  
TNY  H     H     H  0  1  N  N  N  -0.356   0.749   9.442   2.727   3.079  -2.056  H     TNY  23  
TNY  H2    H2    H  0  1  N  N  N  -1.566   1.429   8.581   1.533   1.923  -2.112  H2    TNY  24  
TNY  H1    H1    H  0  1  N  N  N  -2.835   2.817  12.661   0.245  -0.279   1.666  H1    TNY  25  
TNY  H9    H9    H  0  1  N  N  N  -1.892   4.591  14.137  -1.058  -2.168   0.761  H9    TNY  26  
TNY  HN2   HN2   H  0  1  N  N  N  -0.392   4.260  11.547   1.115  -1.964  -1.179  HN2   TNY  27  
TNY  H3    H3    H  0  1  N  N  N   0.781   3.161  13.594  -0.834  -0.688  -1.902  H3    TNY  28  
TNY  HO3   HO3   H  0  1  N  N  N   1.573   4.857  14.907  -2.180  -2.537  -2.591  HO3   TNY  29  
TNY  H4    H4    H  0  1  N  N  N   0.726   2.829  16.062  -3.280  -0.441  -1.717  H4    TNY  30  
TNY  HO4   HO4   H  0  1  N  N  N  -1.239   3.415  17.138  -4.288  -1.109   0.343  HO4   TNY  31  
TNY  H5    H5    H  0  1  N  N  N  -0.220   1.148  14.522  -1.865   1.358  -0.797  H5    TNY  32  
TNY  H6    H6    H  0  1  N  N  N  -1.862   1.560  17.074  -4.363   1.460  -0.543  H6    TNY  33  
TNY  H6A   H6A   H  0  1  N  N  N  -1.704   0.012  16.172  -4.194   0.734   1.073  H6A   TNY  34  
TNY  HO6   HO6   H  0  1  N  N  N  -0.192   0.188  17.928  -4.221   3.120   1.168  HO6   TNY  35  
TNY  H8    H8    H  0  1  N  N  N  -1.640   7.540  10.696   3.020  -3.152  -0.778  H8    TNY  36  
TNY  H8A   H8A   H  0  1  N  N  N  -0.066   6.677  10.657   3.562  -2.986   0.910  H8A   TNY  37  
TNY  H8B   H8B   H  0  1  N  N  N  -1.521   5.923   9.923   2.744  -4.476   0.380  H8B   TNY  38  
TNY  HA    HA    H  0  1  N  N  N  -2.500  -0.220  10.093   2.560   3.246   0.314  HA    TNY  39  
TNY  HB    HB    H  0  1  N  N  N  -2.241   0.230  12.427   1.048   1.751   1.527  HB    TNY  40  
TNY  HG21  HG21  H  0  0  N  N  N   0.247  -0.366  12.696  -0.377   3.177  -0.765  HG21  TNY  41  
TNY  HG22  HG22  H  0  0  N  N  N  -0.551  -1.295  11.382  -1.122   2.685   0.775  HG22  TNY  42  
TNY  HG23  HG23  H  0  0  N  N  N   0.496   0.109  10.982   0.149   3.931   0.760  HG23  TNY  43  
TNY  HXT   HXT   H  0  1  N  N  N  -5.235   1.886  11.034   4.503   0.306   0.973  HXT   TNY  44  
#   #
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
TNY  C    O     DOUB  N  N   1  
TNY  C    CA    SING  N  N   2  
TNY  C    OXT   SING  N  N   3  
TNY  N    CA    SING  N  N   4  
TNY  N    H     SING  N  N   5  
TNY  N    H2    SING  N  N   6  
TNY  C1   C2    SING  N  N   7  
TNY  C1   O5    SING  N  N   8  
TNY  C1   OG1   SING  N  N   9  
TNY  C1   H1    SING  N  N  10  
TNY  C2   N2    SING  N  N  11  
TNY  C2   C3    SING  N  N  12  
TNY  C2   H9    SING  N  N  13  
TNY  N2   C7    SING  N  N  14  
TNY  N2   HN2   SING  N  N  15  
TNY  C3   O3    SING  N  N  16  
TNY  C3   C4    SING  N  N  17  
TNY  C3   H3    SING  N  N  18  
TNY  O3   HO3   SING  N  N  19  
TNY  C4   O4    SING  N  N  20  
TNY  C4   C5    SING  N  N  21  
TNY  C4   H4    SING  N  N  22  
TNY  O4   HO4   SING  N  N  23  
TNY  C5   O5    SING  N  N  24  
TNY  C5   C6    SING  N  N  25  
TNY  C5   H5    SING  N  N  26  
TNY  C6   O6    SING  N  N  27  
TNY  C6   H6    SING  N  N  28  
TNY  C6   H6A   SING  N  N  29  
TNY  O6   HO6   SING  N  N  30  
TNY  C7   O7    DOUB  N  N  31  
TNY  C7   C8    SING  N  N  32  
TNY  C8   H8    SING  N  N  33  
TNY  C8   H8A   SING  N  N  34  
TNY  C8   H8B   SING  N  N  35  
TNY  CA   CB    SING  N  N  36  
TNY  CA   HA    SING  N  N  37  
TNY  CB   OG1   SING  N  N  38  
TNY  CB   CG2   SING  N  N  39  
TNY  CB   HB    SING  N  N  40  
TNY  CG2  HG21  SING  N  N  41  
TNY  CG2  HG22  SING  N  N  42  
TNY  CG2  HG23  SING  N  N  43  
TNY  OXT  HXT   SING  N  N  44  
#   #
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
TNY  SMILES            ACDLabs               11.02  "O=C(O)C(N)C(OC1OC(C(O)C(O)C1NC(=O)C)CO)C"  
TNY  SMILES_CANONICAL  CACTVS                3.352  "C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O"  
TNY  SMILES            CACTVS                3.352  "C[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O)[CH](N)C(O)=O"  
TNY  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "C[C@H]([C@@H](C(=O)O)N)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C"  
TNY  SMILES            "OpenEye OEToolkits"  1.7.0  "CC(C(C(=O)O)N)OC1C(C(C(C(O1)CO)O)O)NC(=O)C"  
TNY  InChI             InChI                 1.03   "InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9+,10-,12+/m1/s1"  
TNY  InChIKey          InChI                 1.03   KUIFHYPNNRVEKZ-VIJRYAKMSA-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
TNY  "SYSTEMATIC NAME"  ACDLabs               11.02  "(2S,3R)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name)"  
TNY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-azanyl-butanoic 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
TNY  "Create component"    2009-07-25  RCSB  
TNY  "Modify descriptor"   2011-06-04  RCSB  
TNY  "Obsolete component"  2018-09-10  RCSB  
TNY  "Other modification"  2022-02-08  RCSB  
##
