data_2OS
#

_chem_comp.id                                   2OS
_chem_comp.name                                 3-N-OCTANOYLSUCROSE
_chem_comp.type                                 saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C20 H36 O12"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3'-O-N-OCTANOYL-A-D-GLUCOPYRANOSYL-B-D-FRUCTOFURANOSIDE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-05-02
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       468.493
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2OS
_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       1T3I
_chem_comp.pdbx_subcomponent_list               "TU4 FRU"
_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_comp_id
_chem_comp_atom.pdbx_residue_numbering
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_polymer_type
_chem_comp_atom.pdbx_component_id
_chem_comp_atom.pdbx_ordinal
2OS  C4    C1   C  0  1  N  N  N   4.866  44.514   -6.491   -2.789   0.822   0.046  TU4  1  C13  polymer  1   1  
2OS  C7    C2   C  0  1  N  N  N   5.037  44.235   -4.984   -4.238   1.231   0.100  TU4  1  C7   polymer  1   2  
2OS  C8    C3   C  0  1  N  N  N   4.542  45.481   -4.186   -5.123   0.008  -0.152  TU4  1  C8   polymer  1   3  
2OS  C9    C4   C  0  1  N  N  N   4.858  45.190   -2.688   -6.594   0.424  -0.097  TU4  1  C9   polymer  1   4  
2OS  C10   C5   C  0  1  N  N  N   4.569  46.441   -1.899   -7.479  -0.799  -0.350  TU4  1  C10  polymer  1   5  
2OS  C11   C6   C  0  1  N  N  N   4.986  46.134   -0.464   -8.951  -0.383  -0.295  TU4  1  C11  polymer  1   6  
2OS  C12   C7   C  0  1  N  N  N   4.876  47.336    0.404   -9.835  -1.606  -0.547  TU4  1  C12  polymer  1   7  
2OS  C21   C14  C  0  1  N  N  R   3.969  42.073  -10.336    1.481   0.417   1.503  TU4  1  C1   polymer  1   8  
2OS  C24   C15  C  0  1  N  N  R   4.008  42.492   -8.848    0.008   0.832   1.567  TU4  1  C2   polymer  1   9  
2OS  C27   C16  C  0  1  N  N  S   5.393  43.277   -8.564   -0.452   1.271   0.174  TU4  1  C3   polymer  1  10  
2OS  C16   C17  C  0  1  N  N  R   6.597  42.418   -8.969    0.451   2.407  -0.316  TU4  1  C4   polymer  1  11  
2OS  C29   C18  C  0  1  N  N  R   6.444  42.125  -10.562    1.906   1.932  -0.307  TU4  1  C5   polymer  1  12  
2OS  O9    O6   O  0  1  N  N  N   2.858  43.283   -8.554   -0.781  -0.276   2.004  TU4  1  O2   polymer  1  13  
2OS  O11   O7   O  0  1  N  N  N   5.490  43.588   -7.118   -1.826   1.736   0.240  TU4  1  O3   polymer  1  14  
2OS  O13   O8   O  0  1  N  N  N   7.710  43.245   -8.693    0.077   2.775  -1.645  TU4  1  O4   polymer  1  15  
2OS  O15   O9   O  0  1  N  N  N   5.169  41.372  -10.728    2.260   1.509   1.011  TU4  1  O5   polymer  1  16  
2OS  C32   C19  C  0  1  N  N  N   7.589  41.271  -11.073    2.821   3.080  -0.738  TU4  1  C6   polymer  1  17  
2OS  O17   O11  O  0  1  N  N  N   7.654  39.980  -10.259    4.165   2.606  -0.842  TU4  1  O6   polymer  1  18  
2OS  C31   C20  C  0  1  N  N  N   3.468  47.553    0.937  -11.307  -1.190  -0.492  TU4  1  C31  polymer  1  19  
2OS  O7    O12  O  0  1  N  N  N   4.610  45.656   -7.092   -2.494  -0.331  -0.167  TU4  1  O7   polymer  1  20  
2OS  C18   C13  C  0  1  N  N  N   1.421  44.012  -12.068    3.285  -1.686   2.090  FRU  2  C1   polymer  1  21  
2OS  C13   C11  C  0  1  N  N  S   2.717  43.286  -12.395    2.920  -1.301   0.655  FRU  2  C2   polymer  1  22  
2OS  C3    C10  C  0  1  N  N  S   3.423  44.001  -13.497    2.939  -2.553  -0.244  FRU  2  C3   polymer  1  23  
2OS  C2    C9   C  0  1  N  N  S   4.265  42.989  -14.266    4.053  -2.260  -1.278  FRU  2  C4   polymer  1  24  
2OS  C1    C8   C  0  1  N  N  R   3.499  41.677  -14.113    4.890  -1.174  -0.556  FRU  2  C5   polymer  1  25  
2OS  C17   C12  C  0  1  N  N  N   4.309  40.456  -13.933    5.652  -0.318  -1.569  FRU  2  C6   polymer  1  26  
2OS  O3    O4   O  0  1  N  N  N   0.798  43.368  -11.035    3.464  -0.502   2.870  FRU  2  O1   polymer  1  27  
2OS  O6    O10  O  0  1  N  N  N   3.765  43.216  -11.233    1.623  -0.703   0.627  FRU  2  O2   polymer  1  28  
2OS  O5    O5   O  0  1  N  N  N   4.187  45.242  -13.025    1.679  -2.718  -0.898  FRU  2  O3   polymer  1  29  
2OS  O4    O2   O  0  1  N  N  N   4.363  43.336  -15.668    4.838  -3.429  -1.526  FRU  2  O4   polymer  1  30  
2OS  O2    O1   O  0  1  N  N  N   2.464  41.893  -12.926    3.894  -0.382   0.133  FRU  2  O5   polymer  1  31  
2OS  O1    O3   O  0  1  N  N  N   3.301  39.377  -13.924    6.503   0.597  -0.876  FRU  2  O6   polymer  1  32  
2OS  H71   H1   H  0  1  N  N  N   4.443  43.354   -4.701   -4.462   1.645   1.083  TU4  1  H13  polymer  1  33  
2OS  H72   H2   H  0  1  N  N  N   6.098  44.049   -4.760   -4.432   1.983  -0.664  TU4  1  H14  polymer  1  34  
2OS  H81   H3   H  0  1  N  N  N   5.074  46.384   -4.520   -4.899  -0.406  -1.135  TU4  1  H15  polymer  1  35  
2OS  H82   H4   H  0  1  N  N  N   3.460  45.620   -4.328   -4.929  -0.744   0.612  TU4  1  H16  polymer  1  36  
2OS  H91   H5   H  0  1  N  N  N   4.225  44.366   -2.326   -6.819   0.838   0.886  TU4  1  H17  polymer  1  37  
2OS  H92   H6   H  0  1  N  N  N   5.917  44.915   -2.577   -6.788   1.176  -0.862  TU4  1  H6   polymer  1  38  
2OS  H101  H7   H  0  1  N  N  N   5.151  47.286   -2.294   -7.255  -1.213  -1.332  TU4  1  H7   polymer  1  39  
2OS  H102  H8   H  0  1  N  N  N   3.497  46.682   -1.943   -7.286  -1.551   0.415  TU4  1  H8   polymer  1  40  
2OS  H112  H9   H  0  1  N  N  N   4.334  45.343   -0.064   -9.175   0.031   0.688  TU4  1  H9   polymer  1  41  
2OS  H111  H10  H  0  1  N  N  N   6.029  45.786   -0.462   -9.144   0.369  -1.059  TU4  1  H10  polymer  1  42  
2OS  H121  H11  H  0  1  N  N  N   5.560  47.217    1.257   -9.611  -2.020  -1.530  TU4  1  H11  polymer  1  43  
2OS  H122  H12  H  0  1  N  N  N   5.170  48.220   -0.181   -9.642  -2.358   0.217  TU4  1  H12  polymer  1  44  
2OS  H21   H24  H  0  1  N  N  N   3.115  41.390  -10.456    1.825   0.145   2.501  TU4  1  H1   polymer  1  45  
2OS  H24   H25  H  0  1  N  N  N   4.008  41.582   -8.230   -0.107   1.660   2.267  TU4  1  H2   polymer  1  46  
2OS  H27   H26  H  0  1  N  N  N   5.392  44.207   -9.152   -0.385   0.428  -0.514  TU4  1  H3   polymer  1  47  
2OS  H16   H27  H  0  1  N  N  N   6.615  41.469   -8.413    0.344   3.267   0.345  TU4  1  H4   polymer  1  48  
2OS  H29   H28  H  0  1  N  N  N   6.407  43.083  -11.102    2.020   1.097  -0.999  TU4  1  H5   polymer  1  49  
2OS  HO9   H29  H  0  1  N  N  N   2.877  43.543   -7.641   -0.541  -0.610   2.879  TU4  1  HO2  polymer  1  50  
2OS  H13   H30  H  0  1  N  N  N   7.769  43.395   -7.757    0.609   3.491  -2.019  TU4  1  HO4  polymer  1  51  
2OS  H321  H31  H  0  1  N  N  N   7.423  41.030  -12.133    2.494   3.461  -1.705  TU4  1  H61  polymer  1  52  
2OS  H322  H32  H  0  1  N  N  N   8.535  41.822  -10.966    2.774   3.879   0.002  TU4  1  H62  polymer  1  53  
2OS  H17   H33  H  0  1  N  N  N   8.370  39.441  -10.575    4.801   3.282  -1.112  TU4  1  HO6  polymer  1  54  
2OS  H311  H34  H  0  1  N  N  N   3.449  48.453    1.569  -11.531  -0.776   0.491  TU4  1  H34  polymer  1  55  
2OS  H312  H35  H  0  1  N  N  N   2.773  47.683    0.094  -11.501  -0.438  -1.256  TU4  1  H35  polymer  1  56  
2OS  H313  H36  H  0  1  N  N  N   3.163  46.680    1.533  -11.937  -2.061  -0.672  TU4  1  H36  polymer  1  57  
2OS  H181  H20  H  0  1  N  N  N   1.643  45.049  -11.776    2.483  -2.287   2.520  FRU  2  H11  polymer  1  58  
2OS  H182  H21  H  0  1  N  N  N   0.765  44.012  -12.951    4.210  -2.263   2.088  FRU  2  H12  polymer  1  59  
2OS  H3    H15  H  0  1  N  N  N   2.650  44.358  -14.193    3.182  -3.439   0.342  FRU  2  H3   polymer  1  60  
2OS  H2    H14  H  0  1  N  N  N   5.261  42.900  -13.808    3.631  -1.873  -2.206  FRU  2  H4   polymer  1  61  
2OS  H1    H13  H  0  1  N  N  N   2.899  41.547  -15.026    5.579  -1.631   0.154  FRU  2  H5   polymer  1  62  
2OS  H171  H17  H  0  1  N  N  N   5.017  40.327  -14.765    6.255  -0.962  -2.209  FRU  2  H61  polymer  1  63  
2OS  H172  H18  H  0  1  N  N  N   4.862  40.487  -12.982    4.942   0.239  -2.181  FRU  2  H62  polymer  1  64  
2OS  HO3   H22  H  0  1  N  N  N  -0.013  43.816  -10.825    3.697  -0.670   3.793  FRU  2  HO1  polymer  1  65  
2OS  HO5   H23  H  0  1  N  N  N   3.595  45.820  -12.557    1.635  -3.491  -1.477  FRU  2  HO3  polymer  1  66  
2OS  HO4   H16  H  0  1  N  N  N   4.840  44.152  -15.760    5.602  -3.275  -2.098  FRU  2  HO4  polymer  1  67  
2OS  HO1   H19  H  0  1  N  N  N   3.734  38.539  -13.811    7.017   1.173  -1.458  FRU  2  HO6  polymer  1  68  
#   #
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
2OS  O4   C2    SING  N  N   1  
2OS  C2   C1    SING  N  N   2  
2OS  C2   C3    SING  N  N   3  
2OS  C1   C17   SING  N  N   4  
2OS  C1   O2    SING  N  N   5  
2OS  C17  O1    SING  N  N   6  
2OS  C3   O5    SING  N  N   7  
2OS  C3   C13   SING  N  N   8  
2OS  O2   C13   SING  N  N   9  
2OS  C13  C18   SING  N  N  10  
2OS  C13  O6    SING  N  N  11  
2OS  C18  O3    SING  N  N  12  
2OS  O6   C21   SING  N  N  13  
2OS  C32  C29   SING  N  N  14  
2OS  C32  O17   SING  N  N  15  
2OS  O15  C29   SING  N  N  16  
2OS  O15  C21   SING  N  N  17  
2OS  C29  C16   SING  N  N  18  
2OS  C21  C24   SING  N  N  19  
2OS  C16  O13   SING  N  N  20  
2OS  C16  C27   SING  N  N  21  
2OS  C24  C27   SING  N  N  22  
2OS  C24  O9    SING  N  N  23  
2OS  C27  O11   SING  N  N  24  
2OS  O11  C4    SING  N  N  25  
2OS  O7   C4    DOUB  N  N  26  
2OS  C4   C7    SING  N  N  27  
2OS  C7   C8    SING  N  N  28  
2OS  C8   C9    SING  N  N  29  
2OS  C9   C10   SING  N  N  30  
2OS  C10  C11   SING  N  N  31  
2OS  C11  C12   SING  N  N  32  
2OS  C12  C31   SING  N  N  33  
2OS  C7   H71   SING  N  N  34  
2OS  C7   H72   SING  N  N  35  
2OS  C8   H81   SING  N  N  36  
2OS  C8   H82   SING  N  N  37  
2OS  C9   H91   SING  N  N  38  
2OS  C9   H92   SING  N  N  39  
2OS  C10  H101  SING  N  N  40  
2OS  C10  H102  SING  N  N  41  
2OS  C11  H112  SING  N  N  42  
2OS  C11  H111  SING  N  N  43  
2OS  C12  H121  SING  N  N  44  
2OS  C12  H122  SING  N  N  45  
2OS  C1   H1    SING  N  N  46  
2OS  C2   H2    SING  N  N  47  
2OS  C3   H3    SING  N  N  48  
2OS  O4   HO4   SING  N  N  49  
2OS  C17  H171  SING  N  N  50  
2OS  C17  H172  SING  N  N  51  
2OS  O1   HO1   SING  N  N  52  
2OS  C18  H181  SING  N  N  53  
2OS  C18  H182  SING  N  N  54  
2OS  O3   HO3   SING  N  N  55  
2OS  O5   HO5   SING  N  N  56  
2OS  C21  H21   SING  N  N  57  
2OS  C24  H24   SING  N  N  58  
2OS  C27  H27   SING  N  N  59  
2OS  C16  H16   SING  N  N  60  
2OS  C29  H29   SING  N  N  61  
2OS  O9   HO9   SING  N  N  62  
2OS  O13  H13   SING  N  N  63  
2OS  C32  H321  SING  N  N  64  
2OS  C32  H322  SING  N  N  65  
2OS  O17  H17   SING  N  N  66  
2OS  C31  H311  SING  N  N  67  
2OS  C31  H312  SING  N  N  68  
2OS  C31  H313  SING  N  N  69  
#   #
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
2OS  SMILES            ACDLabs               10.04  "O=C(OC1C(O)C(OC(CO)C1O)OC2(OC(C(O)C2O)CO)CO)CCCCCCC"  
2OS  SMILES_CANONICAL  CACTVS                3.341  "CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O"  
2OS  SMILES            CACTVS                3.341  "CCCCCCCC(=O)O[CH]1[CH](O)[CH](CO)O[CH](O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH]1O"  
2OS  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO)O"  
2OS  SMILES            "OpenEye OEToolkits"  1.5.0  "CCCCCCCC(=O)OC1C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)CO)O"  
2OS  InChI             InChI                 1.03   "InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19-,20+/m1/s1"  
2OS  InChIKey          InChI                 1.03   NMVDZWILYFXVBZ-PQJCEUABSA-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
2OS  "SYSTEMATIC NAME"  ACDLabs               10.04  "beta-D-fructofuranosyl 3-O-octanoyl-alpha-D-glucopyranoside"  
2OS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
2OS  "Create component"    2004-05-02  RCSB  
2OS  "Modify descriptor"   2011-06-04  RCSB  
2OS  "Other modification"  2020-07-03  RCSB  
2OS  "Obsolete component"  2020-07-17  RCSB  
##
