data_KTB
#

_chem_comp.id                                   KTB
_chem_comp.name                                 "NeuGc GM3"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H39 N O20"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-21
_chem_comp.pdbx_modified_date                   2021-03-08
_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                       649.550
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KTB
_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       6S2I
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
KTB  C02  C1   C  0  1  N  N  R  -66.098  -15.878  38.590   7.597  -0.419  -0.800  C02  KTB   1  
KTB  C04  C2   C  0  1  N  N  R  -64.215  -14.963  37.380   5.839  -1.714   0.193  C04  KTB   2  
KTB  C05  C3   C  0  1  N  N  N  -63.790  -14.664  35.894   5.167  -3.087   0.141  C05  KTB   3  
KTB  C07  C4   C  0  1  N  N  S  -63.193  -15.811  38.232   4.804  -0.626  -0.107  C07  KTB   4  
KTB  C09  C5   C  0  1  N  N  S  -60.807  -15.757  38.117   2.505  -0.219   0.437  C09  KTB   5  
KTB  C11  C6   C  0  1  N  N  R  -59.236  -17.415  38.876   1.334   1.678  -0.448  C11  KTB   6  
KTB  C12  C7   C  0  1  N  N  N  -58.935  -18.384  40.043   1.525   3.143  -0.846  C12  KTB   7  
KTB  C14  C8   C  0  1  N  N  S  -57.998  -16.514  38.532   0.258   1.580   0.637  C14  KTB   8  
KTB  C16  C9   C  0  1  N  N  S  -58.319  -15.434  37.448   0.116   0.119   1.073  C16  KTB   9  
KTB  C18  C10  C  0  1  N  N  S  -56.777  -14.113  36.026  -2.150  -0.333   1.712  C18  KTB  10  
KTB  C19  C11  C  0  1  N  N  N  -56.087  -15.487  35.480  -3.093  -0.268   2.885  C19  KTB  11  
KTB  C22  C12  C  0  1  N  N  N  -55.694  -12.992  36.031  -2.132  -1.758   1.150  C22  KTB  12  
KTB  C23  C13  C  0  1  N  N  S  -55.486  -12.425  34.606  -3.532  -2.115   0.642  C23  KTB  13  
KTB  C25  C14  C  0  1  N  N  R  -56.821  -12.026  33.964  -3.962  -1.083  -0.405  C25  KTB  14  
KTB  C27  C15  C  0  1  N  N  N  -56.898  -10.075  32.400  -5.544  -2.269  -1.830  C27  KTB  15  
KTB  C28  C16  C  0  1  N  N  N  -56.709   -9.506  30.996  -6.950  -2.567  -2.283  C28  KTB  16  
KTB  C31  C17  C  0  1  N  N  R  -57.704  -13.315  33.946  -3.909   0.315   0.216  C31  KTB  17  
KTB  C32  C18  C  0  1  N  N  R  -59.107  -13.012  33.281  -4.280   1.357  -0.840  C32  KTB  18  
KTB  C34  C19  C  0  1  N  N  R  -60.104  -14.234  33.301  -4.157   2.759  -0.239  C34  KTB  19  
KTB  C36  C20  C  0  1  N  N  N  -61.106  -14.222  32.102  -4.580   3.799  -1.279  C36  KTB  20  
KTB  C39  C21  C  0  1  N  N  R  -59.659  -14.746  37.841   1.476  -0.393   1.556  C39  KTB  21  
KTB  C41  C22  C  0  1  N  N  R  -63.830  -16.166  39.600   5.497   0.740  -0.113  C41  KTB  22  
KTB  C43  C23  C  0  1  N  N  R  -65.192  -16.848  39.400   6.633   0.720  -1.140  C43  KTB  23  
KTB  N26  N1   N  0  1  N  N  N  -56.664  -11.414  32.639  -5.329  -1.373  -0.846  N26  KTB  24  
KTB  O01  O1   O  0  1  N  N  N  -67.250  -16.606  38.303   8.630  -0.480  -1.787  O01  KTB  25  
KTB  O03  O2   O  0  1  N  N  N  -65.469  -15.629  37.337   6.883  -1.657  -0.782  O03  KTB  26  
KTB  O06  O3   O  0  1  N  N  N  -62.623  -15.339  35.543   6.104  -4.091   0.535  O06  KTB  27  
KTB  O08  O4   O  0  1  N  N  N  -62.005  -15.087  38.467   3.789  -0.643   0.899  O08  KTB  28  
KTB  O10  O5   O  0  1  N  N  N  -60.410  -16.672  39.097   2.566   1.157   0.057  O10  KTB  29  
KTB  O13  O6   O  0  1  N  N  N  -57.769  -19.108  39.786   2.445   3.224  -1.937  O13  KTB  30  
KTB  O15  O7   O  0  1  N  N  N  -57.546  -15.837  39.656   0.637   2.379   1.759  O15  KTB  31  
KTB  O17  O8   O  0  1  N  N  N  -57.261  -14.538  37.299  -0.835   0.028   2.137  O17  KTB  32  
KTB  O20  O9   O  0  1  N  N  N  -54.907  -15.665  35.828  -4.368  -0.663   2.744  O20  KTB  33  
KTB  O21  O10  O  0  1  N  N  N  -56.794  -16.210  34.783  -2.702   0.141   3.953  O21  KTB  34  
KTB  O24  O11  O  0  1  N  N  N  -54.721  -11.261  34.724  -3.507  -3.415   0.049  O24  KTB  35  
KTB  O29  O12  O  0  1  N  N  N  -55.911  -10.431  30.338  -6.917  -3.541  -3.328  O29  KTB  36  
KTB  O30  O13  O  0  1  N  N  N  -57.257   -9.309  33.288  -4.606  -2.835  -2.350  O30  KTB  37  
KTB  O33  O14  O  0  1  N  N  N  -59.713  -11.952  33.948  -3.396   1.239  -1.957  O33  KTB  38  
KTB  O35  O15  O  0  1  N  N  N  -59.334  -15.381  33.166  -5.003   2.861   0.908  O35  KTB  39  
KTB  O37  O16  O  0  1  N  N  N  -61.940  -15.332  32.253  -4.356   5.111  -0.759  O37  KTB  40  
KTB  O38  O17  O  0  1  N  N  N  -57.932  -13.705  35.277  -2.588   0.572   0.697  O38  KTB  41  
KTB  O40  O18  O  0  1  N  N  N  -60.064  -13.983  36.737   1.372  -1.777   1.898  O40  KTB  42  
KTB  O42  O19  O  0  1  N  N  N  -62.953  -17.063  40.192   4.552   1.753  -0.464  O42  KTB  43  
KTB  O44  O20  O  0  1  N  N  N  -65.718  -17.045  40.676   7.332   1.965  -1.103  O44  KTB  44  
KTB  H1   H1   H  0  1  N  N  N  -66.294  -14.958  39.160   8.040  -0.241   0.179  H1   KTB  45  
KTB  H2   H2   H  0  1  N  N  N  -64.337  -13.994  37.886   6.260  -1.552   1.186  H2   KTB  46  
KTB  H3   H3   H  0  1  N  N  N  -63.623  -13.583  35.782   4.314  -3.099   0.821  H3   KTB  47  
KTB  H4   H4   H  0  1  N  N  N  -64.601  -14.981  35.221   4.825  -3.286  -0.874  H4   KTB  48  
KTB  H5   H5   H  0  1  N  N  N  -62.978  -16.744  37.689   4.353  -0.812  -1.082  H5   KTB  49  
KTB  H6   H6   H  0  1  N  N  N  -60.978  -16.303  37.177   2.212  -0.821  -0.424  H6   KTB  50  
KTB  H7   H7   H  0  1  N  N  N  -59.402  -18.047  37.991   1.026   1.101  -1.319  H7   KTB  51  
KTB  H8   H8   H  0  1  N  N  N  -58.806  -17.806  40.970   0.567   3.565  -1.147  H8   KTB  52  
KTB  H9   H9   H  0  1  N  N  N  -59.777  -19.082  40.161   1.918   3.702   0.003  H9   KTB  53  
KTB  H10  H10  H  0  1  N  N  N  -57.206  -17.166  38.136  -0.692   1.937   0.240  H10  KTB  54  
KTB  H11  H11  H  0  1  N  N  N  -58.488  -15.963  36.499  -0.221  -0.483   0.229  H11  KTB  55  
KTB  H12  H12  H  0  1  N  N  N  -54.744  -13.410  36.396  -1.420  -1.816   0.327  H12  KTB  56  
KTB  H13  H13  H  0  1  N  N  N  -56.018  -12.180  36.699  -1.839  -2.455   1.935  H13  KTB  57  
KTB  H14  H14  H  0  1  N  N  N  -54.985  -13.179  33.981  -4.235  -2.107   1.474  H14  KTB  58  
KTB  H15  H15  H  0  1  N  N  N  -57.310  -11.300  34.630  -3.287  -1.128  -1.260  H15  KTB  59  
KTB  H16  H16  H  0  1  N  N  N  -56.210   -8.527  31.040  -7.528  -2.954  -1.444  H16  KTB  60  
KTB  H17  H17  H  0  1  N  N  N  -57.679   -9.401  30.488  -7.414  -1.653  -2.653  H17  KTB  61  
KTB  H18  H18  H  0  1  N  N  N  -57.193  -14.102  33.372  -4.615   0.371   1.045  H18  KTB  62  
KTB  H19  H19  H  0  1  N  N  N  -58.927  -12.745  32.229  -5.306   1.192  -1.170  H19  KTB  63  
KTB  H20  H20  H  0  1  N  N  N  -60.666  -14.226  34.246  -3.123   2.939   0.054  H20  KTB  64  
KTB  H21  H21  H  0  1  N  N  N  -60.557  -14.289  31.151  -3.994   3.663  -2.188  H21  KTB  65  
KTB  H22  H22  H  0  1  N  N  N  -61.702  -13.297  32.117  -5.639   3.674  -1.507  H22  KTB  66  
KTB  H23  H23  H  0  1  N  N  N  -59.501  -14.120  38.731   1.790   0.176   2.431  H23  KTB  67  
KTB  H24  H24  H  0  1  N  N  N  -63.954  -15.252  40.199   5.903   0.947   0.877  H24  KTB  68  
KTB  H25  H25  H  0  1  N  N  N  -65.067  -17.792  38.849   6.220   0.562  -2.137  H25  KTB  69  
KTB  H26  H26  H  0  1  N  N  N  -56.375  -11.993  31.876  -6.079  -0.920  -0.430  H26  KTB  70  
KTB  H27  H27  H  0  1  N  N  N  -67.712  -16.801  39.110   9.278  -1.181  -1.635  H27  KTB  71  
KTB  H28  H28  H  0  1  N  N  N  -62.398  -15.136  34.643   5.745  -4.989   0.525  H28  KTB  72  
KTB  H29  H29  H  0  1  N  N  N  -57.596  -19.698  40.510   2.614   4.125  -2.243  H29  KTB  73  
KTB  H30  H30  H  0  1  N  N  N  -57.339  -16.462  40.341   0.751   3.317   1.554  H30  KTB  74  
KTB  H31  H31  H  0  1  N  N  N  -54.590  -16.485  35.467  -4.935  -0.603   3.525  H31  KTB  75  
KTB  H32  H32  H  0  1  N  N  N  -53.883  -11.471  35.120  -3.236  -4.119   0.655  H32  KTB  76  
KTB  H33  H33  H  0  1  N  N  N  -55.752  -10.137  29.449  -7.789  -3.782  -3.669  H33  KTB  77  
KTB  H34  H34  H  0  1  N  N  N  -59.129  -11.202  33.949  -2.464   1.375  -1.737  H34  KTB  78  
KTB  H35  H35  H  0  1  N  N  N  -58.708  -15.428  33.879  -5.940   2.712   0.720  H35  KTB  79  
KTB  H36  H36  H  0  1  N  N  N  -62.566  -15.358  31.539  -4.602   5.822  -1.367  H36  KTB  80  
KTB  H37  H37  H  0  1  N  N  N  -60.883  -13.545  36.938   2.198  -2.168   2.213  H37  KTB  81  
KTB  H38  H38  H  0  1  N  N  N  -63.290  -17.322  41.042   4.924   2.646  -0.487  H38  KTB  82  
KTB  H39  H39  H  0  1  N  N  N  -65.157  -17.638  41.162   8.069   2.021  -1.726  H39  KTB  83  
#   #
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
KTB  O29  C28  SING  N  N   1  
KTB  C28  C27  SING  N  N   2  
KTB  C36  O37  SING  N  N   3  
KTB  C36  C34  SING  N  N   4  
KTB  C27  N26  SING  N  N   5  
KTB  C27  O30  DOUB  N  N   6  
KTB  N26  C25  SING  N  N   7  
KTB  O35  C34  SING  N  N   8  
KTB  C32  C34  SING  N  N   9  
KTB  C32  C31  SING  N  N  10  
KTB  C32  O33  SING  N  N  11  
KTB  C31  C25  SING  N  N  12  
KTB  C31  O38  SING  N  N  13  
KTB  C25  C23  SING  N  N  14  
KTB  C23  O24  SING  N  N  15  
KTB  C23  C22  SING  N  N  16  
KTB  O21  C19  DOUB  N  N  17  
KTB  O38  C18  SING  N  N  18  
KTB  C19  O20  SING  N  N  19  
KTB  C19  C18  SING  N  N  20  
KTB  O06  C05  SING  N  N  21  
KTB  C05  C04  SING  N  N  22  
KTB  C18  C22  SING  N  N  23  
KTB  C18  O17  SING  N  N  24  
KTB  O40  C39  SING  N  N  25  
KTB  O17  C16  SING  N  N  26  
KTB  O03  C04  SING  N  N  27  
KTB  O03  C02  SING  N  N  28  
KTB  C04  C07  SING  N  N  29  
KTB  C16  C39  SING  N  N  30  
KTB  C16  C14  SING  N  N  31  
KTB  C39  C09  SING  N  N  32  
KTB  C09  O08  SING  N  N  33  
KTB  C09  O10  SING  N  N  34  
KTB  C07  O08  SING  N  N  35  
KTB  C07  C41  SING  N  N  36  
KTB  O01  C02  SING  N  N  37  
KTB  C14  C11  SING  N  N  38  
KTB  C14  O15  SING  N  N  39  
KTB  C02  C43  SING  N  N  40  
KTB  C11  O10  SING  N  N  41  
KTB  C11  C12  SING  N  N  42  
KTB  C43  C41  SING  N  N  43  
KTB  C43  O44  SING  N  N  44  
KTB  C41  O42  SING  N  N  45  
KTB  O13  C12  SING  N  N  46  
KTB  C02  H1   SING  N  N  47  
KTB  C04  H2   SING  N  N  48  
KTB  C05  H3   SING  N  N  49  
KTB  C05  H4   SING  N  N  50  
KTB  C07  H5   SING  N  N  51  
KTB  C09  H6   SING  N  N  52  
KTB  C11  H7   SING  N  N  53  
KTB  C12  H8   SING  N  N  54  
KTB  C12  H9   SING  N  N  55  
KTB  C14  H10  SING  N  N  56  
KTB  C16  H11  SING  N  N  57  
KTB  C22  H12  SING  N  N  58  
KTB  C22  H13  SING  N  N  59  
KTB  C23  H14  SING  N  N  60  
KTB  C25  H15  SING  N  N  61  
KTB  C28  H16  SING  N  N  62  
KTB  C28  H17  SING  N  N  63  
KTB  C31  H18  SING  N  N  64  
KTB  C32  H19  SING  N  N  65  
KTB  C34  H20  SING  N  N  66  
KTB  C36  H21  SING  N  N  67  
KTB  C36  H22  SING  N  N  68  
KTB  C39  H23  SING  N  N  69  
KTB  C41  H24  SING  N  N  70  
KTB  C43  H25  SING  N  N  71  
KTB  N26  H26  SING  N  N  72  
KTB  O01  H27  SING  N  N  73  
KTB  O06  H28  SING  N  N  74  
KTB  O13  H29  SING  N  N  75  
KTB  O15  H30  SING  N  N  76  
KTB  O20  H31  SING  N  N  77  
KTB  O24  H32  SING  N  N  78  
KTB  O29  H33  SING  N  N  79  
KTB  O33  H34  SING  N  N  80  
KTB  O35  H35  SING  N  N  81  
KTB  O37  H36  SING  N  N  82  
KTB  O40  H37  SING  N  N  83  
KTB  O42  H38  SING  N  N  84  
KTB  O44  H39  SING  N  N  85  
#   #
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
KTB  InChI             InChI                 1.03   "InChI=1S/C23H39NO20/c25-2-7(30)12(32)18-11(24-10(31)5-28)6(29)1-23(43-18,22(38)39)44-19-13(33)8(3-26)41-21(16(19)36)42-17-9(4-27)40-20(37)15(35)14(17)34/h6-9,11-21,25-30,32-37H,1-5H2,(H,24,31)(H,38,39)/t6-,7+,8+,9+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20+,21-,23-/m0/s1"  
KTB  InChIKey          InChI                 1.03   FGYWXADXUBZTCC-RRDLSPBXSA-N  
KTB  SMILES_CANONICAL  CACTVS                3.385  "OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)C(O)=O"  
KTB  SMILES            CACTVS                3.385  "OC[CH](O)[CH](O)[CH]1O[C](C[CH](O)[CH]1NC(=O)CO)(O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH]2O)C(O)=O"  
KTB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O"  
KTB  SMILES            "OpenEye OEToolkits"  2.0.7  "C1C(C(C(OC1(C(=O)O)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)CO)O)C(C(CO)O)O)NC(=O)CO)O"  
#
_pdbx_chem_comp_identifier.comp_id          KTB
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-5-(2-oxidanylethanoylamino)-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic 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
KTB  "Create component"    2019-06-21  PDBE  
KTB  "Initial release"     2020-07-15  RCSB  
KTB  "Obsolete component"  2021-03-08  PDBE  
##
