data_CNY
#

_chem_comp.id                                   CNY
_chem_comp.name                                 "13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-TETRAHYDROXYHEXADECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B][1,10,4]BENZODIOXAZACYCLODODECIN-8-YL 2,6-DIAMINO-2,6-DIDEOXYHEXOPYRANOSIDE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H44 N6 O12"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "CYCLIC NEOMYCIN"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-06-24
_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                       596.628
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CNY
_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       1ZZ5
_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
CNY  C11   C11   C  0  1  N  N  R  26.002  29.368  16.926   1.826  -0.993  -0.079  C11   CNY   1  
CNY  O11   O11   O  0  1  N  N  N  26.715  30.140  15.896   2.729  -0.266   0.731  O11   CNY   2  
CNY  C21   C21   C  0  1  N  N  R  26.718  27.976  17.242   1.127  -2.078   0.751  C21   CNY   3  
CNY  N21   N21   N  0  1  N  N  N  28.166  28.102  17.583   0.584  -1.539   1.985  N21   CNY   4  
CNY  C31   C31   C  0  1  N  N  R  26.556  26.991  16.022   2.163  -3.158   1.122  C31   CNY   5  
CNY  O31   O31   O  0  1  N  N  N  27.169  25.729  16.307   1.514  -4.222   1.821  O31   CNY   6  
CNY  C41   C41   C  0  1  N  N  S  25.062  26.790  15.688   2.787  -3.696  -0.170  C41   CNY   7  
CNY  O41   O41   O  0  1  N  N  N  24.932  25.883  14.576   3.790  -4.663   0.145  O41   CNY   8  
CNY  C51   C51   C  0  1  N  N  R  24.382  28.163  15.384   3.424  -2.509  -0.901  C51   CNY   9  
CNY  O51   O51   O  0  1  N  N  N  24.578  29.079  16.539   2.431  -1.554  -1.229  O51   CNY  10  
CNY  C61   C61   C  0  1  N  N  N  22.867  27.942  15.094   4.097  -3.008  -2.183  C61   CNY  11  
CNY  N61   N61   N  0  1  N  N  N  22.117  29.177  14.794   4.810  -1.897  -2.826  N61   CNY  12  
CNY  C12   C12   C  0  1  N  N  R  27.741  34.301  15.035   4.629   3.462   0.150  C12   CNY  13  
CNY  N12   N12   N  0  1  N  N  N  27.653  35.767  14.955   5.317   4.582  -0.508  N12   CNY  14  
CNY  C22   C22   C  0  1  N  N  N  26.554  33.635  14.273   5.454   2.182  -0.016  C22   CNY  15  
CNY  C32   C32   C  0  1  N  N  S  26.640  32.078  14.365   4.709   1.043   0.676  C32   CNY  16  
CNY  N32   N32   N  0  1  N  N  N  25.505  31.514  13.615   5.517  -0.178   0.597  N32   CNY  17  
CNY  C42   C42   C  0  1  N  N  R  26.633  31.622  15.870   3.344   0.807   0.021  C42   CNY  18  
CNY  C52   C52   C  0  1  N  N  R  27.868  32.309  16.598   2.518   2.087   0.159  C52   CNY  19  
CNY  O52   O52   O  0  1  N  N  N  27.930  31.989  18.026   1.269   1.951  -0.522  O52   CNY  20  
CNY  C62   C62   C  0  1  N  N  S  27.772  33.852  16.508   3.264   3.246  -0.500  C62   CNY  21  
CNY  O62   O62   O  0  1  N  N  N  28.888  34.461  17.162   2.487   4.437  -0.370  O62   CNY  22  
CNY  C13   C13   C  0  1  N  N  S  29.254  31.663  18.548   0.206   1.952   0.451  C13   CNY  23  
CNY  C23   C23   C  0  1  N  N  R  29.157  31.440  20.058  -1.115   1.720  -0.313  C23   CNY  24  
CNY  O23   O23   O  0  1  N  N  N  29.663  32.568  20.781  -1.880   2.927  -0.360  O23   CNY  25  
CNY  C33   C33   C  0  1  N  N  S  29.958  30.159  20.280  -1.857   0.647   0.507  C33   CNY  26  
CNY  O33   O33   O  0  1  N  N  N  31.352  30.472  20.547  -3.107   1.156   0.980  O33   CNY  27  
CNY  C43   C43   C  0  1  N  N  R  29.787  29.403  18.979  -0.912   0.358   1.688  C43   CNY  28  
CNY  O43   O43   O  0  1  N  N  N  29.665  30.423  17.976   0.379   0.821   1.296  O43   CNY  29  
CNY  C53   C53   C  0  1  N  N  N  28.513  28.512  18.956  -0.816  -1.173   1.892  C53   CNY  30  
CNY  C14   C14   C  0  1  N  N  R  32.106  29.603  21.456  -4.094   0.790   0.012  C14   CNY  31  
CNY  C24   C24   C  0  1  N  N  R  33.565  30.137  21.643  -5.403   1.519   0.323  C24   CNY  32  
CNY  N24   N24   N  0  1  N  N  N  34.290  30.262  20.352  -5.886   1.117   1.651  N24   CNY  33  
CNY  C34   C34   C  0  1  N  N  R  34.349  29.176  22.599  -6.446   1.147  -0.738  C34   CNY  34  
CNY  O34   O34   O  0  1  N  N  N  33.739  29.166  23.892  -6.042   1.663  -2.008  O34   CNY  35  
CNY  C44   C44   C  0  1  N  N  S  34.379  27.718  22.032  -6.549  -0.381  -0.807  C44   CNY  36  
CNY  O44   O44   O  0  1  N  N  N  35.150  27.705  20.816  -7.087  -0.880   0.420  O44   CNY  37  
CNY  C54   C54   C  0  1  N  N  S  32.891  27.222  21.783  -5.153  -0.966  -1.034  C54   CNY  38  
CNY  O54   O54   O  0  1  N  N  N  32.144  28.192  20.958  -4.303  -0.620   0.058  O54   CNY  39  
CNY  C64   C64   C  0  1  N  N  N  32.810  25.790  21.147  -5.251  -2.489  -1.140  C64   CNY  40  
CNY  N64   N64   N  0  1  N  N  N  31.464  25.366  20.674  -3.912  -3.051  -1.360  N64   CNY  41  
CNY  H11   H11   H  0  1  N  N  N  26.018  30.013  17.835   1.037  -0.310  -0.447  H11   CNY  42  
CNY  H21   H21   H  0  1  N  N  N  26.207  27.572  18.147   0.343  -2.536   0.146  H21   CNY  43  
CNY  H1    H1    H  0  1  N  N  N  28.613  28.734  16.919   1.153  -0.916   2.460  H1    CNY  44  
CNY  H31   H31   H  0  1  N  N  N  27.065  27.442  15.138   2.936  -2.722   1.752  H31   CNY  45  
CNY  H2    H2    H  0  1  N  N  N  27.071  25.135  15.571   2.195  -4.874   2.034  H2    CNY  46  
CNY  H41   H41   H  0  1  N  N  N  24.543  26.344  16.568   2.018  -4.147  -0.794  H41   CNY  47  
CNY  H3    H3    H  0  1  N  N  N  24.012  25.759  14.370   4.154  -4.973  -0.696  H3    CNY  48  
CNY  H51   H51   H  0  1  N  N  N  24.846  28.627  14.483   4.175  -2.056  -0.256  H51   CNY  49  
CNY  H611  1H61  H  0  0  N  N  N  22.732  27.197  14.275   4.804  -3.800  -1.938  H611  CNY  50  
CNY  H612  2H61  H  0  0  N  N  N  22.386  27.390  15.935   3.339  -3.396  -2.864  H612  CNY  51  
CNY  H11A  1H1   H  0  0  N  N  N  21.125  29.032  14.604   5.565  -1.639  -2.207  H11A  CNY  52  
CNY  H12A  2H1   H  0  0  N  N  N  22.556  29.681  14.024   5.236  -2.270  -3.662  H12A  CNY  53  
CNY  H12   H12   H  0  1  N  N  N  28.687  33.972  14.546   4.501   3.683   1.210  H12   CNY  54  
CNY  H121  1H12  H  0  0  N  N  N  28.429  36.202  15.453   6.215   4.674  -0.057  H121  CNY  55  
CNY  H122  2H12  H  0  0  N  N  N  26.751  36.110  15.285   5.497   4.293  -1.458  H122  CNY  56  
CNY  H221  1H22  H  0  0  N  N  N  25.568  34.015  14.630   6.434   2.314   0.444  H221  CNY  57  
CNY  H222  2H22  H  0  0  N  N  N  26.495  33.983  13.215   5.573   1.954  -1.075  H222  CNY  58  
CNY  H32   H32   H  0  1  N  N  N  27.592  31.706  13.919   4.556   1.304   1.724  H32   CNY  59  
CNY  H321  1H32  H  0  0  N  N  N  25.561  30.497  13.675   6.400   0.030   1.039  H321  CNY  60  
CNY  H322  2H32  H  0  0  N  N  N  25.461  31.850  12.653   5.059  -0.867   1.174  H322  CNY  61  
CNY  H42   H42   H  0  1  N  N  N  25.704  31.928  16.404   3.473   0.558  -1.023  H42   CNY  62  
CNY  H52   H52   H  0  1  N  N  N  28.772  31.916  16.077   2.345   2.310   1.206  H52   CNY  63  
CNY  H62   H62   H  0  1  N  N  N  26.830  34.171  17.012   3.403   3.022  -1.558  H62   CNY  64  
CNY  H4    H4    H  0  1  N  N  N  28.907  34.184  18.070   2.976   5.140  -0.820  H4    CNY  65  
CNY  H13   H13   H  0  1  N  N  N  29.964  32.488  18.309   0.190   2.895   0.979  H13   CNY  66  
CNY  H23   H23   H  0  1  N  N  N  28.111  31.335  20.432  -0.915   1.358  -1.320  H23   CNY  67  
CNY  H5    H5    H  0  1  N  N  N  29.602  32.429  21.718  -1.370   3.561  -0.883  H5    CNY  68  
CNY  H33   H33   H  0  1  N  N  N  29.613  29.564  21.158  -2.014  -0.249  -0.092  H33   CNY  69  
CNY  H43   H43   H  0  1  N  N  N  30.647  28.711  18.820  -1.264   0.828   2.601  H43   CNY  70  
CNY  H531  1H53  H  0  0  N  N  N  27.655  29.013  19.461  -1.344  -1.445   2.808  H531  CNY  71  
CNY  H532  2H53  H  0  0  N  N  N  28.619  27.630  19.630  -1.287  -1.678   1.046  H532  CNY  72  
CNY  H14   H14   H  0  1  N  N  N  31.582  29.613  22.440  -3.749   1.073  -0.982  H14   CNY  73  
CNY  H24   H24   H  0  1  N  N  N  33.499  31.158  22.086  -5.234   2.595   0.307  H24   CNY  74  
CNY  H241  1H24  H  0  0  N  N  N  35.241  30.610  20.473  -5.167   1.375   2.311  H241  CNY  75  
CNY  H242  2H24  H  0  0  N  N  N  33.768  30.838  19.691  -6.688   1.695   1.855  H242  CNY  76  
CNY  H34   H34   H  0  1  N  N  N  35.396  29.550  22.678  -7.413   1.567  -0.463  H34   CNY  77  
CNY  H6    H6    H  0  1  N  N  N  34.214  28.583  24.472  -6.725   1.406  -2.643  H6    CNY  78  
CNY  H44   H44   H  0  1  N  N  N  34.858  27.022  22.759  -7.201  -0.665  -1.633  H44   CNY  79  
CNY  H7    H7    H  0  1  N  N  N  35.168  26.819  20.471  -7.962  -0.481   0.523  H7    CNY  80  
CNY  H54   H54   H  0  1  N  N  N  32.417  27.151  22.790  -4.738  -0.564  -1.958  H54   CNY  81  
CNY  H641  1H64  H  0  0  N  N  N  33.549  25.700  20.317  -5.899  -2.754  -1.975  H641  CNY  82  
CNY  H642  2H64  H  0  0  N  N  N  33.217  25.034  21.859  -5.666  -2.892  -0.216  H642  CNY  83  
CNY  H21A  1H2   H  0  0  N  N  N  31.411  24.435  20.260  -3.380  -2.872  -0.522  H21A  CNY  84  
CNY  H22   2H2   H  0  1  N  N  N  31.091  26.056  20.022  -4.025  -4.052  -1.424  H22   CNY  85  
#   #
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
CNY  C11  O11   SING  N  N   1  
CNY  C11  C21   SING  N  N   2  
CNY  C11  O51   SING  N  N   3  
CNY  C11  H11   SING  N  N   4  
CNY  O11  C42   SING  N  N   5  
CNY  C21  N21   SING  N  N   6  
CNY  C21  C31   SING  N  N   7  
CNY  C21  H21   SING  N  N   8  
CNY  N21  C53   SING  N  N   9  
CNY  N21  H1    SING  N  N  10  
CNY  C31  O31   SING  N  N  11  
CNY  C31  C41   SING  N  N  12  
CNY  C31  H31   SING  N  N  13  
CNY  O31  H2    SING  N  N  14  
CNY  C41  O41   SING  N  N  15  
CNY  C41  C51   SING  N  N  16  
CNY  C41  H41   SING  N  N  17  
CNY  O41  H3    SING  N  N  18  
CNY  C51  O51   SING  N  N  19  
CNY  C51  C61   SING  N  N  20  
CNY  C51  H51   SING  N  N  21  
CNY  C61  N61   SING  N  N  22  
CNY  C61  H611  SING  N  N  23  
CNY  C61  H612  SING  N  N  24  
CNY  N61  H11A  SING  N  N  25  
CNY  N61  H12A  SING  N  N  26  
CNY  C12  N12   SING  N  N  27  
CNY  C12  C22   SING  N  N  28  
CNY  C12  C62   SING  N  N  29  
CNY  C12  H12   SING  N  N  30  
CNY  N12  H121  SING  N  N  31  
CNY  N12  H122  SING  N  N  32  
CNY  C22  C32   SING  N  N  33  
CNY  C22  H221  SING  N  N  34  
CNY  C22  H222  SING  N  N  35  
CNY  C32  N32   SING  N  N  36  
CNY  C32  C42   SING  N  N  37  
CNY  C32  H32   SING  N  N  38  
CNY  N32  H321  SING  N  N  39  
CNY  N32  H322  SING  N  N  40  
CNY  C42  C52   SING  N  N  41  
CNY  C42  H42   SING  N  N  42  
CNY  C52  O52   SING  N  N  43  
CNY  C52  C62   SING  N  N  44  
CNY  C52  H52   SING  N  N  45  
CNY  O52  C13   SING  N  N  46  
CNY  C62  O62   SING  N  N  47  
CNY  C62  H62   SING  N  N  48  
CNY  O62  H4    SING  N  N  49  
CNY  C13  C23   SING  N  N  50  
CNY  C13  O43   SING  N  N  51  
CNY  C13  H13   SING  N  N  52  
CNY  C23  O23   SING  N  N  53  
CNY  C23  C33   SING  N  N  54  
CNY  C23  H23   SING  N  N  55  
CNY  O23  H5    SING  N  N  56  
CNY  C33  O33   SING  N  N  57  
CNY  C33  C43   SING  N  N  58  
CNY  C33  H33   SING  N  N  59  
CNY  O33  C14   SING  N  N  60  
CNY  C43  O43   SING  N  N  61  
CNY  C43  C53   SING  N  N  62  
CNY  C43  H43   SING  N  N  63  
CNY  C53  H531  SING  N  N  64  
CNY  C53  H532  SING  N  N  65  
CNY  C14  C24   SING  N  N  66  
CNY  C14  O54   SING  N  N  67  
CNY  C14  H14   SING  N  N  68  
CNY  C24  N24   SING  N  N  69  
CNY  C24  C34   SING  N  N  70  
CNY  C24  H24   SING  N  N  71  
CNY  N24  H241  SING  N  N  72  
CNY  N24  H242  SING  N  N  73  
CNY  C34  O34   SING  N  N  74  
CNY  C34  C44   SING  N  N  75  
CNY  C34  H34   SING  N  N  76  
CNY  O34  H6    SING  N  N  77  
CNY  C44  O44   SING  N  N  78  
CNY  C44  C54   SING  N  N  79  
CNY  C44  H44   SING  N  N  80  
CNY  O44  H7    SING  N  N  81  
CNY  C54  O54   SING  N  N  82  
CNY  C54  C64   SING  N  N  83  
CNY  C54  H54   SING  N  N  84  
CNY  C64  N64   SING  N  N  85  
CNY  C64  H641  SING  N  N  86  
CNY  C64  H642  SING  N  N  87  
CNY  N64  H21A  SING  N  N  88  
CNY  N64  H22   SING  N  N  89  
#   #
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
CNY  SMILES            ACDLabs               10.04  "O1C(CN)C(O)C(O)C2NCC5OC(OC3C(OC12)C(N)CC(N)C3O)C(O)C5OC4OC(CN)C(O)C(O)C4N"  
CNY  SMILES_CANONICAL  CACTVS                3.341  "NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H]3O[C@@H]2CN[C@@H]4[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]4O[C@@H]5[C@@H](N)C[C@@H](N)[C@H](O)[C@H]5O3)[C@H](N)[C@@H](O)[C@@H]1O"  
CNY  SMILES            CACTVS                3.341  "NC[CH]1O[CH](O[CH]2[CH](O)[CH]3O[CH]2CN[CH]4[CH](O)[CH](O)[CH](CN)O[CH]4O[CH]5[CH](N)C[CH](N)[CH](O)[CH]5O3)[CH](N)[CH](O)[CH]1O"  
CNY  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C1[C@H]([C@@H]([C@@H]2[C@@H]([C@H]1N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)NC[C@@H]4[C@H]([C@H]([C@@H](O4)O2)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O)N)O)N"  
CNY  SMILES            "OpenEye OEToolkits"  1.5.0  "C1C(C(C2C(C1N)OC3C(C(C(C(O3)CN)O)O)NCC4C(C(C(O4)O2)O)OC5C(C(C(C(O5)CN)O)O)N)O)N"  
CNY  InChI             InChI                 1.03   "InChI=1S/C23H44N6O12/c24-2-7-13(31)15(33)10(28)21(36-7)40-19-9-4-29-11-16(34)14(32)8(3-25)37-22(11)39-18-6(27)1-5(26)12(30)20(18)41-23(38-9)17(19)35/h5-23,29-35H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1"  
CNY  InChIKey          InChI                 1.03   DXIORKRGAWCDSD-LSWIJEOBSA-N  
#
_pdbx_chem_comp_identifier.comp_id          CNY
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  10.04
_pdbx_chem_comp_identifier.identifier       "(2R,3S,4R,4aR,7R,8S,9R,10S,11aR,12S,13R,15S,15aR,16aR)-13,15-diamino-2-(aminomethyl)-3,4,9,12-tetrahydroxyhexadecahydro-2H-7,10-epoxypyrano[2,3-b][1,10,4]benzodioxazacyclododecin-8-yl 2,6-diamino-2,6-dideoxy-beta-L-idopyranoside"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CNY  "Create component"   2005-06-24  RCSB  
CNY  "Modify descriptor"  2011-06-04  RCSB  
CNY  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CNY
_pdbx_chem_comp_synonyms.name        "CYCLIC NEOMYCIN"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
