data_HY0
#

_chem_comp.id                                   HY0
_chem_comp.name                                 "HYGROMYCIN B VARIANT"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H37 N3 O13"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)
-1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',
7-tetrol
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-11-08
_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                       527.520
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HY0
_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       3OVC
_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
HY0  C1    C1    C  0  1  N  N  S  33.738  -24.442  27.294  -3.268   1.479  -1.084  C1    HY0   1  
HY0  C2    C2    C  0  1  N  N  R  32.688  -24.819  28.369  -4.794   1.584  -1.036  C2    HY0   2  
HY0  C3    C3    C  0  1  N  N  N  32.711  -26.331  28.694  -5.232   2.028   0.361  C3    HY0   3  
HY0  C4    C4    C  0  1  N  N  S  32.584  -27.171  27.403  -4.759   1.002   1.393  C4    HY0   4  
HY0  C5    C5    C  0  1  N  N  R  33.631  -26.731  26.343  -3.233   0.897   1.346  C5    HY0   5  
HY0  C6    C6    C  0  1  N  N  R  33.500  -25.235  26.009  -2.796   0.453  -0.051  C6    HY0   6  
HY0  N7    N7    N  0  1  N  N  N  33.005  -24.087  29.601  -5.247   2.569  -2.028  N7    HY0   7  
HY0  O8    O8    O  0  1  N  N  N  33.651  -23.045  26.959  -2.859   1.064  -2.388  O8    HY0   8  
HY0  N9    N9    N  0  1  N  N  N  32.771  -28.616  27.692  -5.179   1.429   2.735  N9    HY0   9  
HY0  C10   C10   C  0  1  N  N  N  31.797  -29.167  28.666  -6.552   0.990   3.020  C10   HY0  10  
HY0  O11   O11   O  0  1  N  N  N  33.503  -27.512  25.144  -2.792  -0.061   2.310  O11   HY0  11  
HY0  C12   C12   C  0  1  N  N  S  35.449  -23.622  23.233   0.622  -0.558  -1.059  C12   HY0  12  
HY0  C13   C13   C  0  1  N  N  S  34.182  -24.139  23.955  -0.884  -0.631  -1.010  C13   HY0  13  
HY0  O14   O14   O  0  1  N  N  N  33.598  -25.198  23.152  -1.347  -1.916  -0.594  O14   HY0  14  
HY0  C15   C15   C  0  1  N  N  R  33.107  -24.659  21.905  -0.907  -2.960  -1.471  C15   HY0  15  
HY0  C16   C16   C  0  1  N  N  S  34.356  -24.438  21.022   0.610  -3.079  -1.332  C16   HY0  16  
HY0  C17   C17   C  0  1  N  N  S  35.319  -23.424  21.698   1.292  -1.769  -1.732  C17   HY0  17  
HY0  O18   O18   O  0  1  N  N  N  34.588  -24.868  25.119  -1.371   0.354  -0.095  O18   HY0  18  
HY0  C19   C19   C  0  1  N  N  N  32.148  -25.693  21.292  -1.567  -4.281  -1.073  C19   HY0  19  
HY0  O20   O20   O  0  1  N  N  N  30.897  -25.657  22.007  -2.979  -4.188  -1.278  O20   HY0  20  
HY0  O21   O21   O  0  1  N  N  N  34.995  -25.701  20.791   0.935  -3.406   0.019  O21   HY0  21  
HY0  O22   O22   O  0  1  N  N  N  36.661  -23.654  21.164   2.613  -1.789  -1.123  O22   HY0  22  
HY0  C23   C23   C  0  1  N  N  R  37.416  -24.145  22.255   2.623  -0.775  -0.109  C23   HY0  23  
HY0  C24   C24   C  0  1  N  N  R  38.318  -25.259  21.793   3.402  -1.232   1.119  C24   HY0  24  
HY0  C25   C25   C  0  1  N  N  S  39.325  -25.595  22.897   3.408  -0.107   2.161  C25   HY0  25  
HY0  C26   C26   C  0  1  N  N  R  40.103  -24.338  23.342   3.987   1.162   1.529  C26   HY0  26  
HY0  C27   C27   C  0  1  N  N  R  39.073  -23.292  23.814   3.181   1.524   0.280  C27   HY0  27  
HY0  O28   O28   O  0  1  N  N  N  38.179  -23.022  22.704   3.195   0.424  -0.633  O28   HY0  28  
HY0  O29   O29   O  0  1  N  N  N  36.484  -24.612  23.279   1.242  -0.525   0.241  O29   HY0  29  
HY0  O30   O30   O  0  1  N  N  N  37.562  -26.427  21.413   2.793  -2.394   1.685  O30   HY0  30  
HY0  O31   O31   O  0  1  N  N  N  40.181  -26.634  22.434   4.212  -0.496   3.276  O31   HY0  31  
HY0  O32   O32   O  0  1  N  N  N  40.827  -23.778  22.226   5.352   0.941   1.171  O32   HY0  32  
HY0  C33   C33   C  0  1  N  N  S  39.718  -21.926  24.145   3.803   2.750  -0.391  C33   HY0  33  
HY0  C34   C34   C  0  1  N  N  N  40.620  -22.018  25.375   2.965   3.147  -1.608  C34   HY0  34  
HY0  O35   O35   O  0  1  N  N  N  39.819  -22.340  26.512   3.478   4.359  -2.165  O35   HY0  35  
HY0  N36   N36   N  0  1  N  N  N  38.664  -20.937  24.421   5.171   2.431  -0.822  N36   HY0  36  
HY0  H1    H1    H  0  1  N  N  N  34.728  -24.673  27.714  -2.830   2.450  -0.857  H1    HY0  37  
HY0  H2    H2    H  0  1  N  N  N  31.692  -24.561  27.979  -5.232   0.612  -1.263  H2    HY0  38  
HY0  H3    H3    H  0  1  N  N  N  33.661  -26.577  29.190  -4.793   3.000   0.587  H3    HY0  39  
HY0  H3A   H3A   H  0  1  N  N  N  31.869  -26.568  29.360  -6.318   2.103   0.394  H3A   HY0  40  
HY0  H4    H4    H  0  1  N  N  N  31.573  -27.004  27.004  -5.198   0.030   1.167  H4    HY0  41  
HY0  H5    H5    H  0  1  N  N  N  34.627  -26.902  26.777  -2.795   1.869   1.572  H5    HY0  42  
HY0  H6    H6    H  0  1  N  N  N  32.514  -25.035  25.565  -3.234  -0.519  -0.277  H6    HY0  43  
HY0  HN7   HN7   H  0  1  N  N  N  32.337  -24.318  30.308  -6.253   2.657  -2.016  HN7   HY0  44  
HY0  HN7A  HN7A  H  0  0  N  N  N  33.921  -24.340  29.913  -4.805   3.463  -1.878  HN7A  HY0  45  
HY0  HO8   HO8   H  0  1  N  N  N  33.795  -22.522  27.739  -3.126   1.668  -3.095  HO8   HY0  46  
HY0  HN9   HN9   H  0  1  N  N  N  32.668  -29.119  26.834  -4.539   1.093   3.438  HN9   HY0  47  
HY0  H10   H10   H  0  1  N  N  N  32.002  -30.236  28.825  -6.605  -0.097   2.967  H10   HY0  48  
HY0  H10A  H10A  H  0  0  N  N  N  31.890  -28.630  29.621  -6.838   1.319   4.020  H10A  HY0  49  
HY0  H10B  H10B  H  0  0  N  N  N  30.777  -29.043  28.274  -7.232   1.424   2.287  H10B  HY0  50  
HY0  HO11  HO11  H  0  0  N  N  N  34.151  -27.228  24.510  -3.035   0.157   3.221  HO11  HY0  51  
HY0  H12   H12   H  0  1  N  N  N  35.640  -22.671  23.752   0.911   0.352  -1.604  H12   HY0  52  
HY0  H13   H13   H  0  1  N  N  N  33.519  -23.283  24.151  -1.285  -0.416  -2.002  H13   HY0  53  
HY0  H15   H15   H  0  1  N  N  N  32.557  -23.713  22.017  -1.165  -2.712  -2.499  H15   HY0  54  
HY0  H16   H16   H  0  1  N  N  N  34.061  -24.012  20.052   0.964  -3.879  -1.987  H16   HY0  55  
HY0  H17   H17   H  0  1  N  N  N  34.912  -22.422  21.497   1.349  -1.656  -2.818  H17   HY0  56  
HY0  H19   H19   H  0  1  N  N  N  31.975  -25.453  20.233  -1.163  -5.088  -1.684  H19   HY0  57  
HY0  H19A  H19A  H  0  0  N  N  N  32.589  -26.698  21.370  -1.365  -4.485  -0.021  H19A  HY0  58  
HY0  HO20  HO20  H  0  0  N  N  N  30.300  -26.294  21.633  -3.463  -4.992  -1.045  HO20  HY0  59  
HY0  HO21  HO21  H  0  0  N  N  N  35.764  -25.573  20.248   0.552  -4.240   0.325  HO21  HY0  60  
HY0  H24   H24   H  0  1  N  N  N  38.863  -24.920  20.899   4.430  -1.467   0.836  H24   HY0  61  
HY0  H25   H25   H  0  1  N  N  N  38.796  -25.954  23.792   2.388   0.083   2.496  H25   HY0  62  
HY0  H26   H26   H  0  1  N  N  N  40.811  -24.604  24.140   3.929   1.982   2.247  H26   HY0  63  
HY0  H27   H27   H  0  1  N  N  N  38.583  -23.701  24.710   2.152   1.749   0.562  H27   HY0  64  
HY0  HO30  HO30  H  0  0  N  N  N  38.157  -27.110  21.127   3.245  -2.732   2.470  HO30  HY0  65  
HY0  HO31  HO31  H  0  0  N  N  N  40.811  -26.851  23.111   4.262   0.169   3.976  HO31  HY0  66  
HY0  HO32  HO32  H  0  0  N  N  N  41.301  -23.006  22.511   5.922   0.710   1.917  HO32  HY0  67  
HY0  H33   H33   H  0  1  N  N  N  40.323  -21.624  23.278   3.829   3.578   0.318  H33   HY0  68  
HY0  H34   H34   H  0  1  N  N  N  41.377  -22.801  25.221   3.011   2.355  -2.355  H34   HY0  69  
HY0  H34A  H34A  H  0  0  N  N  N  41.124  -21.054  25.538   1.929   3.297  -1.302  H34A  HY0  70  
HY0  HO35  HO35  H  0  0  N  N  N  40.371  -22.399  27.283   2.993   4.670  -2.942  HO35  HY0  71  
HY0  HN36  HN36  H  0  0  N  N  N  39.082  -20.054  24.635   5.795   2.372  -0.031  HN36  HY0  72  
HY0  HN3A  HN3A  H  0  0  N  N  N  38.078  -20.842  23.617   5.190   1.579  -1.362  HN3A  HY0  73  
#   #
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
HY0  C6   C1    SING  N  N   1  
HY0  O8   C1    SING  N  N   2  
HY0  C1   C2    SING  N  N   3  
HY0  C1   H1    SING  N  N   4  
HY0  C2   C3    SING  N  N   5  
HY0  C2   N7    SING  N  N   6  
HY0  C2   H2    SING  N  N   7  
HY0  C4   C3    SING  N  N   8  
HY0  C3   H3    SING  N  N   9  
HY0  C3   H3A   SING  N  N  10  
HY0  C5   C4    SING  N  N  11  
HY0  C4   N9    SING  N  N  12  
HY0  C4   H4    SING  N  N  13  
HY0  O11  C5    SING  N  N  14  
HY0  C6   C5    SING  N  N  15  
HY0  C5   H5    SING  N  N  16  
HY0  O18  C6    SING  N  N  17  
HY0  C6   H6    SING  N  N  18  
HY0  N7   HN7   SING  N  N  19  
HY0  N7   HN7A  SING  N  N  20  
HY0  O8   HO8   SING  N  N  21  
HY0  N9   C10   SING  N  N  22  
HY0  N9   HN9   SING  N  N  23  
HY0  C10  H10   SING  N  N  24  
HY0  C10  H10A  SING  N  N  25  
HY0  C10  H10B  SING  N  N  26  
HY0  O11  HO11  SING  N  N  27  
HY0  C17  C12   SING  N  N  28  
HY0  C12  O29   SING  N  N  29  
HY0  C12  C13   SING  N  N  30  
HY0  C12  H12   SING  N  N  31  
HY0  O14  C13   SING  N  N  32  
HY0  C13  O18   SING  N  N  33  
HY0  C13  H13   SING  N  N  34  
HY0  C15  O14   SING  N  N  35  
HY0  C16  C15   SING  N  N  36  
HY0  C19  C15   SING  N  N  37  
HY0  C15  H15   SING  N  N  38  
HY0  O21  C16   SING  N  N  39  
HY0  C16  C17   SING  N  N  40  
HY0  C16  H16   SING  N  N  41  
HY0  O22  C17   SING  N  N  42  
HY0  C17  H17   SING  N  N  43  
HY0  C19  O20   SING  N  N  44  
HY0  C19  H19   SING  N  N  45  
HY0  C19  H19A  SING  N  N  46  
HY0  O20  HO20  SING  N  N  47  
HY0  O21  HO21  SING  N  N  48  
HY0  O22  C23   SING  N  N  49  
HY0  C24  C23   SING  N  N  50  
HY0  C23  O28   SING  N  N  51  
HY0  C23  O29   SING  N  N  52  
HY0  O30  C24   SING  N  N  53  
HY0  C24  C25   SING  N  N  54  
HY0  C24  H24   SING  N  N  55  
HY0  O31  C25   SING  N  N  56  
HY0  C25  C26   SING  N  N  57  
HY0  C25  H25   SING  N  N  58  
HY0  O32  C26   SING  N  N  59  
HY0  C26  C27   SING  N  N  60  
HY0  C26  H26   SING  N  N  61  
HY0  O28  C27   SING  N  N  62  
HY0  C27  C33   SING  N  N  63  
HY0  C27  H27   SING  N  N  64  
HY0  O30  HO30  SING  N  N  65  
HY0  O31  HO31  SING  N  N  66  
HY0  O32  HO32  SING  N  N  67  
HY0  C33  N36   SING  N  N  68  
HY0  C33  C34   SING  N  N  69  
HY0  C33  H33   SING  N  N  70  
HY0  C34  O35   SING  N  N  71  
HY0  C34  H34   SING  N  N  72  
HY0  C34  H34A  SING  N  N  73  
HY0  O35  HO35  SING  N  N  74  
HY0  N36  HN36  SING  N  N  75  
HY0  N36  HN3A  SING  N  N  76  
#   #
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
HY0  SMILES            ACDLabs               12.01  "O1C4C(OC12OC(C(O)C(O)C2O)C(N)CO)C(O)C(OC4OC3C(O)C(N)CC(NC)C3O)CO"  
HY0  SMILES_CANONICAL  CACTVS                3.370  "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O"  
HY0  SMILES            CACTVS                3.370  "CN[CH]1C[CH](N)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH]3O[C]4(O[CH]([CH](N)CO)[CH](O)[CH](O)[CH]4O)O[CH]23)[CH]1O"  
HY0  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N"  
HY0  SMILES            "OpenEye OEToolkits"  1.7.0  "CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N"  
HY0  InChI             InChI                 1.03   "InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1"  
HY0  InChIKey          InChI                 1.03   GRRNUXAQVGOGFE-XFOBNZBXSA-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
HY0  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-3',4',5',7-tetrol (non-preferred name)"  
HY0  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)-1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HY0  "Create component"   2010-11-08  RCSB  
HY0  "Modify descriptor"  2011-06-04  RCSB  
HY0  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HY0
_pdbx_chem_comp_synonyms.name        "(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)-1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
