data_NMY
# 
_chem_comp.id                                    NMY 
_chem_comp.name                                  NEOMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C23 H46 N6 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MYCIFRADIN; NEOMAS; PIMAVECORT; VONAMYCIN" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        614.644 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NMY 
_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        2FCY 
_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 
NMY C1   C1   C 0 1 N N R 104.276 0.115  -32.524 -3.390 -1.005 1.254  C1   NMY 1  
NMY O1   O1   O 0 1 N N N 104.629 1.518  -32.489 -3.227 -0.159 0.113  O1   NMY 2  
NMY C2   C2   C 0 1 N N R 103.917 -0.403 -31.104 -2.598 -2.298 1.048  C2   NMY 3  
NMY N2   N2   N 0 1 N N N 102.858 0.442  -30.486 -1.183 -1.975 0.816  N2   NMY 4  
NMY C3   C3   C 0 1 N N R 105.215 -0.461 -30.188 -3.158 -3.043 -0.167 C3   NMY 5  
NMY O3   O3   O 0 1 N N N 104.894 -0.961 -28.869 -2.473 -4.287 -0.323 O3   NMY 6  
NMY C4   C4   C 0 1 N N S 106.290 -1.377 -30.859 -4.651 -3.305 0.053  C4   NMY 7  
NMY O4   O4   O 0 1 N N N 107.453 -1.449 -30.037 -5.201 -3.936 -1.105 O4   NMY 8  
NMY C5   C5   C 0 1 N N R 106.646 -0.818 -32.284 -5.365 -1.973 0.297  C5   NMY 9  
NMY O5   O5   O 0 1 N N N 105.379 -0.747 -33.081 -4.774 -1.317 1.421  O5   NMY 10 
NMY C6   C6   C 0 1 N N N 107.696 -1.735 -32.995 -6.846 -2.231 0.577  C6   NMY 11 
NMY C7   C7   C 0 1 N N R 105.142 4.812  -35.306 -3.486 4.021  -0.496 C7   NMY 12 
NMY N7   N7   N 0 1 N N N 105.472 5.559  -36.552 -3.615 5.454  -0.201 N7   NMY 13 
NMY C12  C12  C 0 1 N N S 103.964 3.779  -35.506 -2.244 3.466  0.205  C12  NMY 14 
NMY C11  C11  C 0 1 N N R 103.654 3.009  -34.206 -2.110 1.973  -0.103 C11  NMY 15 
NMY O11  O11  O 0 1 N N N 102.578 2.070  -34.457 -0.950 1.454  0.551  O11  NMY 16 
NMY C10  C10  C 0 1 N N R 104.916 2.234  -33.743 -3.352 1.235  0.400  C10  NMY 17 
NMY C9   C9   C 0 1 N N S 106.111 3.231  -33.545 -4.594 1.790  -0.300 C9   NMY 18 
NMY N9   N9   N 0 1 N N N 107.328 2.508  -33.132 -5.787 1.082  0.183  N9   NMY 19 
NMY C8   C8   C 0 1 N N N 106.422 4.029  -34.859 -4.728 3.283  0.007  C8   NMY 20 
NMY C13  C13  C 0 1 N N S 101.316 2.275  -33.781 0.241  1.525  -0.235 C13  NMY 21 
NMY C14  C14  C 0 1 N N R 100.144 1.838  -34.629 1.460  1.061  0.592  C14  NMY 22 
NMY C15  C15  C 0 1 N N S 99.120  1.259  -33.570 2.334  0.293  -0.424 C15  NMY 23 
NMY C16  C16  C 0 1 N N R 99.951  0.868  -32.356 1.539  0.384  -1.746 C16  NMY 24 
NMY O16  O16  O 0 1 N N N 101.272 1.498  -32.547 0.170  0.597  -1.339 O16  NMY 25 
NMY C17  C17  C 0 1 N N N 100.127 -0.630 -32.196 1.664  -0.922 -2.533 C17  NMY 26 
NMY C21  C21  C 0 1 N N S 94.411  2.307  -32.243 7.235  -0.711 0.730  C21  NMY 27 
NMY C20  C20  C 0 1 N N R 95.337  3.560  -32.475 6.933  0.723  1.175  C20  NMY 28 
NMY C19  C19  C 0 1 N N R 96.054  3.478  -33.839 5.846  1.309  0.268  C19  NMY 29 
NMY C18  C18  C 0 1 N N R 96.899  2.185  -33.920 4.608  0.411  0.324  C18  NMY 30 
NMY O18  O18  O 0 1 N N N 98.070  2.205  -33.124 3.610  0.921  -0.563 O18  NMY 31 
NMY C22  C22  C 0 1 N N S 95.219  0.976  -32.310 5.943  -1.531 0.767  C22  NMY 32 
NMY O22  O22  O 0 1 N N N 96.003  0.984  -33.593 4.964  -0.915 -0.072 O22  NMY 33 
NMY C23  C23  C 0 1 N N N 96.157  0.778  -31.048 6.224  -2.950 0.267  C23  NMY 34 
NMY N6   N6   N 0 1 N N N 108.053 -1.233 -34.326 -7.531 -0.952 0.811  N6   NMY 35 
NMY O14  O14  O 0 1 N N N 99.695  2.910  -35.467 2.170  2.187  1.113  O14  NMY 36 
NMY O20  O20  O 0 1 N N N 94.572  4.728  -32.420 6.475  0.717  2.528  O20  NMY 37 
NMY O21  O21  O 0 1 N N N 93.682  2.321  -30.989 7.754  -0.699 -0.601 O21  NMY 38 
NMY O17  O17  O 0 1 N N N 99.917  -0.906 -30.822 1.021  -0.778 -3.801 O17  NMY 39 
NMY O12  O12  O 0 1 N N N 102.782 4.457  -35.892 -1.084 4.155  -0.266 O12  NMY 40 
NMY N19  N19  N 0 1 N N N 96.920  -0.508 -31.135 4.984  -3.736 0.303  N19  NMY 41 
NMY N23  N23  N 0 1 N N N 96.915  4.690  -34.105 6.343  1.377  -1.113 N23  NMY 42 
NMY H1   H1   H 0 1 N N N 103.404 0.040  -33.190 -3.023 -0.491 2.142  H1   NMY 43 
NMY H2   H2   H 0 1 N N N 103.519 -1.425 -31.195 -2.688 -2.925 1.935  H2   NMY 44 
NMY HN21 1HN2 H 0 0 N N N 103.096 0.631  -29.533 -0.792 -1.479 1.603  HN21 NMY 45 
NMY HN22 2HN2 H 0 0 N N N 102.784 1.303  -30.988 -0.651 -2.809 0.614  HN22 NMY 46 
NMY H3   H3   H 0 1 N N N 105.615 0.558  -30.081 -3.022 -2.436 -1.062 H3   NMY 47 
NMY HO3  HO3  H 0 1 N N N 104.824 -1.908 -28.897 -2.777 -4.813 -1.075 HO3  NMY 48 
NMY H4   H4   H 0 1 N N N 105.885 -2.394 -30.972 -4.784 -3.954 0.919  H4   NMY 49 
NMY HO4  HO4  H 0 1 N N N 108.229 -1.465 -30.585 -4.792 -4.785 -1.323 HO4  NMY 50 
NMY H5   H5   H 0 1 N N N 107.095 0.182  -32.195 -5.266 -1.341 -0.586 H5   NMY 51 
NMY H61  1H6  H 0 1 N N N 108.606 -1.772 -32.378 -7.296 -2.733 -0.280 H61  NMY 52 
NMY H62  2H6  H 0 1 N N N 107.250 -2.733 -33.116 -6.945 -2.863 1.460  H62  NMY 53 
NMY H7   H7   H 0 1 N N N 104.815 5.541  -34.550 -3.390 3.879  -1.572 H7   NMY 54 
NMY H71  1H7  H 0 1 N N N 105.546 6.535  -36.346 -4.428 5.845  -0.652 H71  NMY 55 
NMY H72  2H7  H 0 1 N N N 106.342 5.229  -36.918 -3.641 5.618  0.795  H72  NMY 56 
NMY H12  H12  H 0 1 N N N 104.287 3.072  -36.284 -2.340 3.608  1.281  H12  NMY 57 
NMY H11  H11  H 0 1 N N N 103.356 3.719  -33.420 -2.014 1.831  -1.179 H11  NMY 58 
NMY H10  H10  H 0 1 N N N 105.195 1.499  -34.513 -3.448 1.377  1.477  H10  NMY 59 
NMY H9   H9   H 0 1 N N N 105.810 3.940  -32.759 -4.498 1.648  -1.377 H9   NMY 60 
NMY H91  1H9  H 0 1 N N N 107.906 2.344  -33.931 -6.603 1.344  -0.349 H91  NMY 61 
NMY H92  2H9  H 0 1 N N N 107.831 3.056  -32.464 -5.647 0.083  0.162  H92  NMY 62 
NMY H81  1H8  H 0 1 N N N 106.720 3.328  -35.653 -4.824 3.425  1.084  H81  NMY 63 
NMY H82  2H8  H 0 1 N N N 107.241 4.739  -34.673 -5.613 3.679  -0.492 H82  NMY 64 
NMY H13  H13  H 0 1 N N N 101.241 3.353  -33.577 0.394  2.540  -0.600 H13  NMY 65 
NMY H14  H14  H 0 1 N N N 100.358 1.060  -35.377 1.144  0.403  1.402  H14  NMY 66 
NMY H15  H15  H 0 1 N N N 98.581  0.428  -34.048 2.452  -0.746 -0.118 H15  NMY 67 
NMY H16  H16  H 0 1 N N N 99.435  1.205  -31.445 1.893  1.224  -2.344 H16  NMY 68 
NMY H171 1H17 H 0 0 N N N 99.399  -1.174 -32.816 2.718  -1.156 -2.685 H171 NMY 69 
NMY H172 2H17 H 0 0 N N N 101.127 -0.952 -32.521 1.189  -1.730 -1.975 H172 NMY 70 
NMY H21  H21  H 0 1 N N N 93.678  2.366  -33.061 7.968  -1.155 1.404  H21  NMY 71 
NMY H20  H20  H 0 1 N N N 96.100  3.574  -31.682 7.838  1.327  1.097  H20  NMY 72 
NMY H19  H19  H 0 1 N N N 95.279  3.455  -34.619 5.587  2.311  0.611  H19  NMY 73 
NMY H18  H18  H 0 1 N N N 97.277  2.102  -34.950 4.216  0.394  1.341  H18  NMY 74 
NMY H22  H22  H 0 1 N N N 94.527  0.121  -32.294 5.569  -1.574 1.790  H22  NMY 75 
NMY H231 1H23 H 0 0 N N N 96.871  1.613  -31.001 6.597  -2.907 -0.756 H231 NMY 76 
NMY H232 2H23 H 0 0 N N N 95.527  0.750  -30.147 6.971  -3.419 0.907  H232 NMY 77 
NMY HN61 1HN6 H 0 0 N N N 108.134 -0.237 -34.296 -7.545 -0.392 -0.028 HN61 NMY 78 
NMY HN62 2HN6 H 0 0 N N N 108.926 -1.630 -34.609 -8.465 -1.101 1.163  HN62 NMY 79 
NMY HO41 1HO4 H 0 0 N N N 99.596  3.699  -34.947 1.647  2.739  1.711  HO41 NMY 80 
NMY HO22 2HO2 H 0 0 N N N 94.398  4.951  -31.513 7.112  0.352  3.158  HO22 NMY 81 
NMY HO21 1HO2 H 0 0 N N N 94.297  2.324  -30.265 8.572  -0.192 -0.700 HO21 NMY 82 
NMY H17  H17  H 0 1 N N N 99.870  -1.846 -30.691 1.061  -1.569 -4.355 H17  NMY 83 
NMY HO12 2HO1 H 0 0 N N N 102.239 4.609  -35.127 -1.101 5.108  -0.104 HO12 NMY 84 
NMY H191 1H19 H 0 0 N N N 97.090  -0.731 -32.095 5.143  -4.678 -0.023 H191 NMY 85 
NMY H192 2H19 H 0 0 N N N 97.792  -0.411 -30.656 4.583  -3.737 1.229  H192 NMY 86 
NMY HN31 1HN3 H 0 0 N N N 97.105  5.160  -33.243 5.643  1.760  -1.730 HN31 NMY 87 
NMY HN32 2HN3 H 0 0 N N N 97.776  4.402  -34.524 7.200  1.907  -1.163 HN32 NMY 88 
# 
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 
NMY C1  O5   SING N N 1  
NMY C1  O1   SING N N 2  
NMY C1  C2   SING N N 3  
NMY C1  H1   SING N N 4  
NMY O1  C10  SING N N 5  
NMY C2  N2   SING N N 6  
NMY C2  C3   SING N N 7  
NMY C2  H2   SING N N 8  
NMY N2  HN21 SING N N 9  
NMY N2  HN22 SING N N 10 
NMY C3  C4   SING N N 11 
NMY C3  O3   SING N N 12 
NMY C3  H3   SING N N 13 
NMY O3  HO3  SING N N 14 
NMY C4  C5   SING N N 15 
NMY C4  O4   SING N N 16 
NMY C4  H4   SING N N 17 
NMY O4  HO4  SING N N 18 
NMY C5  O5   SING N N 19 
NMY C5  C6   SING N N 20 
NMY C5  H5   SING N N 21 
NMY C6  N6   SING N N 22 
NMY C6  H61  SING N N 23 
NMY C6  H62  SING N N 24 
NMY C7  N7   SING N N 25 
NMY C7  C12  SING N N 26 
NMY C7  C8   SING N N 27 
NMY C7  H7   SING N N 28 
NMY N7  H71  SING N N 29 
NMY N7  H72  SING N N 30 
NMY C12 O12  SING N N 31 
NMY C12 C11  SING N N 32 
NMY C12 H12  SING N N 33 
NMY C11 O11  SING N N 34 
NMY C11 C10  SING N N 35 
NMY C11 H11  SING N N 36 
NMY O11 C13  SING N N 37 
NMY C10 C9   SING N N 38 
NMY C10 H10  SING N N 39 
NMY C9  C8   SING N N 40 
NMY C9  N9   SING N N 41 
NMY C9  H9   SING N N 42 
NMY N9  H91  SING N N 43 
NMY N9  H92  SING N N 44 
NMY C8  H81  SING N N 45 
NMY C8  H82  SING N N 46 
NMY C13 C14  SING N N 47 
NMY C13 O16  SING N N 48 
NMY C13 H13  SING N N 49 
NMY C14 O14  SING N N 50 
NMY C14 C15  SING N N 51 
NMY C14 H14  SING N N 52 
NMY C15 O18  SING N N 53 
NMY C15 C16  SING N N 54 
NMY C15 H15  SING N N 55 
NMY C16 O16  SING N N 56 
NMY C16 C17  SING N N 57 
NMY C16 H16  SING N N 58 
NMY C17 O17  SING N N 59 
NMY C17 H171 SING N N 60 
NMY C17 H172 SING N N 61 
NMY C21 C20  SING N N 62 
NMY C21 C22  SING N N 63 
NMY C21 O21  SING N N 64 
NMY C21 H21  SING N N 65 
NMY C20 C19  SING N N 66 
NMY C20 O20  SING N N 67 
NMY C20 H20  SING N N 68 
NMY C19 N23  SING N N 69 
NMY C19 C18  SING N N 70 
NMY C19 H19  SING N N 71 
NMY C18 O22  SING N N 72 
NMY C18 O18  SING N N 73 
NMY C18 H18  SING N N 74 
NMY C22 O22  SING N N 75 
NMY C22 C23  SING N N 76 
NMY C22 H22  SING N N 77 
NMY C23 N19  SING N N 78 
NMY C23 H231 SING N N 79 
NMY C23 H232 SING N N 80 
NMY N6  HN61 SING N N 81 
NMY N6  HN62 SING N N 82 
NMY O14 HO41 SING N N 83 
NMY O20 HO22 SING N N 84 
NMY O21 HO21 SING N N 85 
NMY O17 H17  SING N N 86 
NMY O12 HO12 SING N N 87 
NMY N19 H191 SING N N 88 
NMY N19 H192 SING N N 89 
NMY N23 HN31 SING N N 90 
NMY N23 HN32 SING N N 91 
# 
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 
NMY SMILES           ACDLabs              10.04 O(C2C(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C2O)C4OC(C(OC3OC(CN)C(O)C(O)C3N)C4O)CO 
NMY InChI            InChI                1.02b 
InChI=1/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 
NMY InChIKey         InChI                1.02b PGBHMTALBVVCIT-VCIWKGPPBG 
NMY SMILES_CANONICAL CACTVS               3.341 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O 
NMY SMILES           CACTVS               3.341 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CN)[CH](O)[CH](O)[CH]4N)[CH]3O)[CH](N)[CH](O)[CH]1O 
NMY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N 
NMY SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)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 
NMY "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" 
NMY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-cyclohexyl]oxy-oxane-3,4-diol 
# 
