data_KNC
# 
_chem_comp.id                                    KNC 
_chem_comp.name                                  "KANAMYCIN C" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C18 H36 N4 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-20 
_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                        484.499 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KNC 
_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        1V0C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
KNC C2   C2   C 0 1 N N R 14.028 8.551  10.757 3.419  1.956  -0.972 C2   KNC 1  
KNC C3   C3   C 0 1 N N R 12.483 8.612  10.572 4.722  1.209  -1.271 C3   KNC 2  
KNC C4   C4   C 0 1 N N S 11.784 7.952  11.765 5.374  0.791  0.051  C4   KNC 3  
KNC C5   C5   C 0 1 N N R 12.305 8.617  13.032 4.386  -0.062 0.850  C5   KNC 4  
KNC C6   C6   C 0 1 N N N 11.883 7.724  14.092 5.007  -0.433 2.198  C6   KNC 5  
KNC C7   C7   C 0 1 N N R 15.892 14.230 13.420 -1.158 -2.706 -0.564 C7   KNC 6  
KNC C8   C8   C 0 1 N N S 16.815 13.233 12.699 -1.338 -1.241 -0.160 C8   KNC 7  
KNC C9   C9   C 0 1 N N S 16.005 12.125 11.990 -0.226 -0.398 -0.788 C9   KNC 8  
KNC C10  C10  C 0 1 N N R 14.958 11.451 12.920 1.133  -0.899 -0.294 C10  KNC 9  
KNC C11  C11  C 0 1 N N S 14.058 12.482 13.704 1.314  -2.364 -0.698 C11  KNC 10 
KNC C12  C12  C 0 1 N N N 14.956 13.515 14.432 0.201  -3.207 -0.071 C12  KNC 11 
KNC C13  C13  C 0 1 N N S 18.833 13.682 11.387 -3.677 -0.988 0.303  C13  KNC 12 
KNC C14  C14  C 0 1 N N R 19.646 14.950 11.041 -5.015 -0.735 -0.396 C14  KNC 13 
KNC C15  C15  C 0 1 N N S 19.148 15.579 9.728  -5.077 0.728  -0.847 C15  KNC 14 
KNC C16  C16  C 0 1 N N S 19.161 14.556 8.575  -4.877 1.635  0.371  C16  KNC 15 
KNC C17  C17  C 0 1 N N R 18.373 13.283 8.957  -3.544 1.290  1.041  C17  KNC 16 
KNC C18  C18  C 0 1 N N N 18.353 12.263 7.765  -3.364 2.150  2.293  C18  KNC 17 
KNC N2   N2   N 0 1 N N N 13.088 11.793 14.615 2.618  -2.845 -0.225 N2   KNC 18 
KNC N3   N3   N 0 1 N N N 16.698 15.356 14.001 -2.226 -3.515 0.038  N3   KNC 19 
KNC N4   N4   N 0 1 N N N 19.956 16.741 9.346  -6.388 1.000  -1.452 N4   KNC 20 
KNC C1   C1   C 0 1 N N S 14.477 9.192  12.105 2.506  1.059  -0.132 C1   KNC 21 
KNC O5   O5   O 0 1 N N N 13.756 8.615  13.176 3.184  0.681  1.067  O5   KNC 22 
KNC O7   O7   O 0 1 N N N 12.021 8.049  9.322  5.610  2.066  -1.992 O7   KNC 23 
KNC O8   O8   O 0 1 N N N 10.357 8.131  11.717 6.553  0.031  -0.218 O8   KNC 24 
KNC O9   O9   O 0 1 N N N 14.182 10.602 12.099 2.172  -0.112 -0.880 O9   KNC 25 
KNC O1   O1   O 0 1 N N N 12.123 8.427  15.309 4.134  -1.324 2.896  O1   KNC 26 
KNC O10  O10  O 0 1 N N N 16.891 11.122 11.447 -0.395 0.970  -0.410 O10  KNC 27 
KNC O11  O11  O 0 1 N N N 17.449 14.039 11.718 -2.608 -0.773 -0.621 O11  KNC 28 
KNC O12  O12  O 0 1 N N N 18.882 12.729 10.255 -3.540 -0.092 1.407  O12  KNC 29 
KNC O13  O13  O 0 1 N N N 19.556 15.893 12.106 -5.128 -1.591 -1.535 O13  KNC 30 
KNC O14  O14  O 0 1 N N N 18.573 15.179 7.424  -4.861 3.001  -0.048 O14  KNC 31 
KNC O15  O15  O 0 1 N N N 18.827 10.966 8.184  -2.079 1.898  2.864  O15  KNC 32 
KNC N6   N6   N 0 1 N N N 14.690 9.282  9.685  2.747  2.296  -2.234 N6   KNC 33 
KNC H13  H13  H 0 1 N N N 19.536 15.432 12.937 -5.096 -2.534 -1.323 H13  KNC 34 
KNC H14  H14  H 0 1 N N N 20.699 14.662 10.905 -5.832 -0.938 0.296  H14  KNC 35 
KNC H15  H15  H 0 1 N N N 18.114 15.907 9.910  -4.292 0.918  -1.578 H15  KNC 36 
KNC HA   HA   H 0 1 N N N 19.277 13.197 12.269 -3.644 -2.017 0.663  HA   KNC 37 
KNC H4N1 1H4N H 0 0 N N N 20.140 17.300 10.155 -6.546 0.408  -2.254 H4N1 KNC 38 
KNC H4N2 2H4N H 0 0 N N N 20.821 16.430 8.952  -7.128 0.895  -0.774 H4N2 KNC 39 
KNC H16  H16  H 0 1 N N N 20.196 14.251 8.360  -5.692 1.480  1.078  H16  KNC 40 
KNC HB   HB   H 0 1 N N N 18.443 16.104 7.596  -4.738 3.632  0.674  HB   KNC 41 
KNC H17  H17  H 0 1 N N N 17.316 13.530 9.136  -2.727 1.484  0.346  H17  KNC 42 
KNC H181 1H18 H 0 0 N N N 17.321 12.164 7.397  -3.443 3.204  2.024  H181 KNC 43 
KNC H182 2H18 H 0 0 N N N 19.015 12.639 6.971  -4.139 1.902  3.019  H182 KNC 44 
KNC HC   HC   H 0 1 N N N 18.931 10.406 7.424  -1.896 2.411  3.663  HC   KNC 45 
KNC H8   H8   H 0 1 N N N 17.503 12.726 13.391 -1.291 -1.155 0.925  H8   KNC 46 
KNC H9   H9   H 0 1 N N N 15.451 12.616 11.176 -0.273 -0.484 -1.873 H9   KNC 47 
KNC H7   H7   H 0 1 N N N 15.208 14.689 12.691 -1.205 -2.792 -1.650 H7   KNC 48 
KNC H10  H10  H 0 1 N N N 17.086 11.328 10.540 -1.247 1.347  -0.668 H10  KNC 49 
KNC HD   HD   H 0 1 N N N 15.475 10.887 13.711 1.180  -0.813 0.791  HD   KNC 50 
KNC H3N1 1H3N H 0 0 N N N 16.877 15.174 14.968 -2.129 -4.487 -0.214 H3N1 KNC 51 
KNC H3N2 2H3N H 0 0 N N N 17.566 15.433 13.510 -2.244 -3.401 1.040  H3N2 KNC 52 
KNC H121 1H12 H 0 0 N N N 15.568 12.995 15.184 0.248  -3.121 1.014  H121 KNC 53 
KNC H122 2H12 H 0 0 N N N 14.315 14.266 14.917 0.330  -4.250 -0.359 H122 KNC 54 
KNC H11  H11  H 0 1 N N N 13.436 13.036 12.985 1.267  -2.450 -1.784 H11  KNC 55 
KNC H2N1 1H2N H 0 0 N N N 13.517 11.640 15.505 2.724  -3.834 -0.397 H2N1 KNC 56 
KNC H2N2 2H2N H 0 0 N N N 12.276 12.365 14.731 3.371  -2.322 -0.647 H2N2 KNC 57 
KNC H1   H1   H 0 1 N N N 15.557 9.020  12.225 1.594  1.601  0.121  H1   KNC 58 
KNC H2   H2   H 0 1 N N N 14.307 7.487  10.746 3.641  2.869  -0.420 H2   KNC 59 
KNC H5   H5   H 0 1 N N N 11.948 9.657  13.034 4.156  -0.970 0.294  H5   KNC 60 
KNC H6C1 1H6C H 0 0 N N N 10.816 7.475  13.990 5.968  -0.920 2.034  H6C1 KNC 61 
KNC H6C2 2H6C H 0 0 N N N 12.433 6.772  14.061 5.154  0.470  2.791  H6C2 KNC 62 
KNC H4   H4   H 0 1 N N N 11.994 6.873  11.743 5.636  1.680  0.624  H4   KNC 63 
KNC HE   HE   H 0 1 N N N 12.176 7.808  16.028 4.465  -1.601 3.761  HE   KNC 64 
KNC HF   HF   H 0 1 N N N 10.012 8.170  12.601 7.018  -0.267 0.576  HF   KNC 65 
KNC H3   H3   H 0 1 N N N 12.214 9.678  10.531 4.506  0.323  -1.869 H3   KNC 66 
KNC HG   HG   H 0 1 N N N 11.920 8.742  8.680  6.457  1.657  -2.215 HG   KNC 67 
KNC H6N1 1H6N H 0 0 N N N 14.842 10.228 9.970  1.883  2.788  -2.062 H6N1 KNC 68 
KNC H6N2 2H6N H 0 0 N N N 15.569 8.851  9.481  3.356  2.832  -2.834 H6N2 KNC 69 
# 
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 
KNC O13 C14  SING N N 1  
KNC C14 C15  SING N N 2  
KNC C14 C13  SING N N 3  
KNC C15 N4   SING N N 4  
KNC C15 C16  SING N N 5  
KNC C16 O14  SING N N 6  
KNC C16 C17  SING N N 7  
KNC C17 C18  SING N N 8  
KNC C17 O12  SING N N 9  
KNC C18 O15  SING N N 10 
KNC O12 C13  SING N N 11 
KNC C13 O11  SING N N 12 
KNC O11 C8   SING N N 13 
KNC C8  C9   SING N N 14 
KNC C8  C7   SING N N 15 
KNC C9  O10  SING N N 16 
KNC C9  C10  SING N N 17 
KNC C7  N3   SING N N 18 
KNC C7  C12  SING N N 19 
KNC C12 C11  SING N N 20 
KNC C11 N2   SING N N 21 
KNC C11 C10  SING N N 22 
KNC C10 O9   SING N N 23 
KNC O9  C1   SING N N 24 
KNC C1  O5   SING N N 25 
KNC C1  C2   SING N N 26 
KNC O5  C5   SING N N 27 
KNC C5  C6   SING N N 28 
KNC C5  C4   SING N N 29 
KNC C6  O1   SING N N 30 
KNC C4  O8   SING N N 31 
KNC C4  C3   SING N N 32 
KNC C3  O7   SING N N 33 
KNC C3  C2   SING N N 34 
KNC C2  N6   SING N N 35 
KNC O13 H13  SING N N 36 
KNC C14 H14  SING N N 37 
KNC C15 H15  SING N N 38 
KNC C13 HA   SING N N 39 
KNC N4  H4N1 SING N N 40 
KNC N4  H4N2 SING N N 41 
KNC C16 H16  SING N N 42 
KNC O14 HB   SING N N 43 
KNC C17 H17  SING N N 44 
KNC C18 H181 SING N N 45 
KNC C18 H182 SING N N 46 
KNC O15 HC   SING N N 47 
KNC C8  H8   SING N N 48 
KNC C9  H9   SING N N 49 
KNC C7  H7   SING N N 50 
KNC O10 H10  SING N N 51 
KNC C10 HD   SING N N 52 
KNC N3  H3N1 SING N N 53 
KNC N3  H3N2 SING N N 54 
KNC C12 H121 SING N N 55 
KNC C12 H122 SING N N 56 
KNC C11 H11  SING N N 57 
KNC N2  H2N1 SING N N 58 
KNC N2  H2N2 SING N N 59 
KNC C1  H1   SING N N 60 
KNC C2  H2   SING N N 61 
KNC C5  H5   SING N N 62 
KNC C6  H6C1 SING N N 63 
KNC C6  H6C2 SING N N 64 
KNC C4  H4   SING N N 65 
KNC O1  HE   SING N N 66 
KNC O8  HF   SING N N 67 
KNC C3  H3   SING N N 68 
KNC O7  HG   SING N N 69 
KNC N6  H6N1 SING N N 70 
KNC N6  H6N2 SING N N 71 
# 
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 
KNC SMILES           ACDLabs              10.04 O(C2C(O)C(OC1OC(CO)C(O)C(O)C1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO                                                                                                                                                  
KNC InChI            InChI                1.02b InChI=1/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 
KNC InChIKey         InChI                1.02b WZDRWYJKESFZMB-FQSMHNGLBR                                                                                                                                                                                    
KNC SMILES_CANONICAL CACTVS               3.341 N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N                                                                                   
KNC SMILES           CACTVS               3.341 N[CH]1C[CH](N)[CH](O[CH]2O[CH](CO)[CH](O)[CH](N)[CH]2O)[CH](O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3N                                                                                                       
KNC 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)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N                                                                         
KNC SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CO)O)O)N)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 
KNC "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside"                                                 
KNC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol 
# 
