data_GET
# 
_chem_comp.id                                    GET 
_chem_comp.name                                  GENETICIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C20 H40 N4 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         G418 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-10-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        496.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GET 
_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        1MWL 
_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 
GET C11  C11  C 0 1 N N S 12.187 -6.884  5.225  1.133  -0.276 -2.464 C11  GET 1  
GET O11  O11  O 0 1 N N N 13.310 -7.625  4.834  0.248  0.814  -2.202 O11  GET 2  
GET C21  C21  C 0 1 N N R 10.977 -7.432  4.432  2.351  0.231  -3.239 C21  GET 3  
GET N21  N21  N 0 1 N N N 10.817 -8.883  4.681  3.066  1.229  -2.433 N21  GET 4  
GET C31  C31  C 0 1 N N R 11.147 -7.128  2.907  1.880  0.873  -4.548 C31  GET 5  
GET O31  O31  O 0 1 N N N 10.090 -7.589  2.191  3.010  1.218  -5.351 O31  GET 6  
GET C41  C41  C 0 1 N N S 11.307 -5.598  2.726  1.003  -0.135 -5.300 C41  GET 7  
GET O41  O41  O 0 1 N N N 11.461 -5.273  1.343  0.431  0.489  -6.450 O41  GET 8  
GET C51  C51  C 0 1 N N R 12.540 -5.104  3.551  -0.112 -0.616 -4.370 C51  GET 9  
GET O51  O51  O 0 1 N N N 12.385 -5.454  4.966  0.452  -1.266 -3.233 O51  GET 10 
GET C61  C61  C 0 1 N N R 12.773 -3.584  3.456  -1.011 -1.599 -5.123 C61  GET 11 
GET O61  O61  O 0 1 N N N 13.916 -3.220  4.161  -1.578 -0.949 -6.262 O61  GET 12 
GET C71  C71  C 0 1 N N N 11.598 -2.750  4.022  -2.133 -2.075 -4.198 C71  GET 13 
GET C12  C12  C 0 1 N N R 16.523 -9.614  6.834  -2.375 0.942  1.116  C12  GET 14 
GET N12  N12  N 0 1 N N N 17.663 -9.855  7.741  -3.307 0.491  2.158  N12  GET 15 
GET C22  C22  C 0 1 N N N 16.861 -8.450  5.862  -2.963 0.636  -0.262 C22  GET 16 
GET C32  C32  C 0 1 N N S 15.668 -8.181  4.909  -1.993 1.105  -1.347 C32  GET 17 
GET N32  N32  N 0 1 N N N 16.033 -7.072  3.994  -2.558 0.811  -2.670 N32  GET 18 
GET C42  C42  C 0 1 N N R 14.392 -7.842  5.742  -0.658 0.375  -1.188 C42  GET 19 
GET C52  C52  C 0 1 N N S 14.061 -9.023  6.695  -0.069 0.682  0.189  C52  GET 20 
GET O52  O52  O 0 1 N N N 12.919 -8.707  7.455  1.177  -0.000 0.338  O52  GET 21 
GET C62  C62  C 0 1 N N S 15.250 -9.264  7.651  -1.040 0.212  1.275  C62  GET 22 
GET O62  O62  O 0 1 N N N 14.936 -10.337 8.526  -0.490 0.498  2.562  O62  GET 23 
GET C13  C13  C 0 1 N N R 15.138 -10.124 9.902  -1.023 -0.472 3.464  C13  GET 24 
GET C23  C23  C 0 1 N N R 15.568 -11.461 10.549 -0.810 -0.000 4.904  C23  GET 25 
GET O23  O23  O 0 1 N N N 16.792 -11.895 9.972  -1.497 1.235  5.111  O23  GET 26 
GET C33  C33  C 0 1 N N R 14.426 -12.517 10.328 0.690  0.199  5.147  C33  GET 27 
GET N33  N33  N 0 1 N N N 14.755 -13.862 10.901 0.923  0.501  6.566  N33  GET 28 
GET C93  C93  C 0 1 N N N 15.678 -14.599 10.003 0.858  1.962  6.703  C93  GET 29 
GET C43  C43  C 0 1 N N R 13.107 -11.974 10.971 1.428  -1.088 4.767  C43  GET 30 
GET O43  O43  O 0 1 N N N 13.314 -11.791 12.372 1.053  -2.133 5.667  O43  GET 31 
GET C83  C83  C 0 1 N N N 12.009 -12.881 10.815 2.939  -0.861 4.845  C83  GET 32 
GET C53  C53  C 0 1 N N N 12.740 -10.587 10.382 1.042  -1.480 3.338  C53  GET 33 
GET O53  O53  O 0 1 N N N 13.883 -9.652  10.514 -0.361 -1.719 3.262  O53  GET 34 
GET H111 1H11 H 0 0 N N N 12.012 -6.988  6.321  1.461  -0.712 -1.520 H111 GET 35 
GET H21  H21  H 0 1 N N N 10.049 -6.920  4.780  3.017  -0.602 -3.461 H21  GET 36 
GET H211 1H21 H 0 0 N N N 10.019 -9.244  4.158  3.356  0.764  -1.586 H211 GET 37 
GET H212 2H21 H 0 0 N N N 10.746 -9.093  5.676  3.907  1.462  -2.938 H212 GET 38 
GET H311 1H31 H 0 0 N N N 12.053 -7.652  2.524  1.299  1.769  -4.328 H311 GET 39 
GET H31  H31  H 0 1 N N N 10.193 -7.404  1.264  2.665  1.606  -6.167 H31  GET 40 
GET H411 1H41 H 0 0 N N N 10.390 -5.084  3.099  1.611  -0.985 -5.610 H411 GET 41 
GET H41  H41  H 0 1 N N N 11.559 -4.334  1.232  1.168  0.776  -7.007 H41  GET 42 
GET H511 1H51 H 0 0 N N N 13.423 -5.617  3.104  -0.704 0.238  -4.042 H511 GET 43 
GET H611 1H61 H 0 0 N N N 12.876 -3.366  2.367  -0.421 -2.455 -5.449 H611 GET 44 
GET H61  H61  H 0 1 N N N 14.059 -2.282  4.102  -2.091 -0.199 -5.930 H61  GET 45 
GET H711 1H71 H 0 0 N N N 11.766 -1.650  3.953  -2.773 -2.775 -4.734 H711 GET 46 
GET H712 2H71 H 0 0 N N N 10.637 -3.035  3.533  -1.701 -2.571 -3.328 H712 GET 47 
GET H713 3H71 H 0 0 N N N 11.366 -3.051  5.070  -2.723 -1.219 -3.871 H713 GET 48 
GET H12  H12  H 0 1 N N N 16.329 -10.541 6.245  -2.215 2.016  1.212  H12  GET 49 
GET H121 1H12 H 0 0 N N N 17.441 -10.619 8.379  -4.168 0.997  2.015  H121 GET 50 
GET H122 2H12 H 0 0 N N N 17.943 -9.009  8.237  -3.505 -0.479 1.969  H122 GET 51 
GET H221 1H22 H 0 0 N N N 17.172 -7.529  6.408  -3.123 -0.437 -0.358 H221 GET 52 
GET H222 2H22 H 0 0 N N N 17.806 -8.637  5.301  -3.914 1.156  -0.375 H222 GET 53 
GET H32  H32  H 0 1 N N N 15.441 -9.087  4.300  -1.833 2.179  -1.251 H32  GET 54 
GET H321 1H32 H 0 0 N N N 15.248 -6.895  3.367  -3.484 1.211  -2.686 H321 GET 55 
GET H322 2H32 H 0 0 N N N 16.902 -7.250  3.491  -2.008 1.326  -3.342 H322 GET 56 
GET H421 1H42 H 0 0 N N N 14.561 -6.927  6.357  -0.818 -0.698 -1.284 H421 GET 57 
GET H521 1H52 H 0 0 N N N 13.870 -9.940  6.091  0.090  1.755  0.285  H521 GET 58 
GET H52  H52  H 0 1 N N N 12.716 -9.429  8.037  1.583  0.333  1.149  H52  GET 59 
GET H621 1H62 H 0 0 N N N 15.441 -8.339  8.243  -1.200 -0.861 1.179  H621 GET 60 
GET H131 1H13 H 0 0 N N N 15.929 -9.355  10.061 -2.090 -0.594 3.277  H131 GET 61 
GET H231 1H23 H 0 0 N N N 15.731 -11.332 11.644 -1.194 -0.751 5.595  H231 GET 62 
GET H23  H23  H 0 1 N N N 17.056 -12.716 10.369 -2.435 1.064  4.948  H23  GET 63 
GET H331 1H33 H 0 0 N N N 14.304 -12.660 9.229  1.052  1.024  4.534  H331 GET 64 
GET H33  H33  H 0 1 N N N 13.914 -14.402 11.106 1.875  0.233  6.766  H33  GET 65 
GET H931 1H93 H 0 0 N N N 15.922 -15.599 10.429 1.027  2.237  7.744  H931 GET 66 
GET H932 2H93 H 0 0 N N N 15.273 -14.677 8.967  1.625  2.420  6.078  H932 GET 67 
GET H933 3H93 H 0 0 N N N 16.596 -14.008 9.778  -0.124 2.313  6.389  H933 GET 68 
GET H43  H43  H 0 1 N N N 12.513 -11.461 12.762 1.530  -2.926 5.389  H43  GET 69 
GET H831 1H83 H 0 0 N N N 11.069 -12.494 11.273 3.459  -1.778 4.567  H831 GET 70 
GET H832 2H83 H 0 0 N N N 11.854 -13.144 9.742  3.222  -0.061 4.160  H832 GET 71 
GET H833 3H83 H 0 0 N N N 12.263 -13.891 11.212 3.212  -0.582 5.862  H833 GET 72 
GET H531 1H53 H 0 0 N N N 12.385 -10.663 9.327  1.580  -2.384 3.053  H531 GET 73 
GET H532 2H53 H 0 0 N N N 11.810 -10.174 10.839 1.309  -0.671 2.658  H532 GET 74 
# 
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 
GET C11 O11  SING N N 1  
GET C11 C21  SING N N 2  
GET C11 O51  SING N N 3  
GET C11 H111 SING N N 4  
GET O11 C42  SING N N 5  
GET C21 N21  SING N N 6  
GET C21 C31  SING N N 7  
GET C21 H21  SING N N 8  
GET N21 H211 SING N N 9  
GET N21 H212 SING N N 10 
GET C31 O31  SING N N 11 
GET C31 C41  SING N N 12 
GET C31 H311 SING N N 13 
GET O31 H31  SING N N 14 
GET C41 O41  SING N N 15 
GET C41 C51  SING N N 16 
GET C41 H411 SING N N 17 
GET O41 H41  SING N N 18 
GET C51 O51  SING N N 19 
GET C51 C61  SING N N 20 
GET C51 H511 SING N N 21 
GET C61 O61  SING N N 22 
GET C61 C71  SING N N 23 
GET C61 H611 SING N N 24 
GET O61 H61  SING N N 25 
GET C71 H711 SING N N 26 
GET C71 H712 SING N N 27 
GET C71 H713 SING N N 28 
GET C12 N12  SING N N 29 
GET C12 C22  SING N N 30 
GET C12 C62  SING N N 31 
GET C12 H12  SING N N 32 
GET N12 H121 SING N N 33 
GET N12 H122 SING N N 34 
GET C22 C32  SING N N 35 
GET C22 H221 SING N N 36 
GET C22 H222 SING N N 37 
GET C32 N32  SING N N 38 
GET C32 C42  SING N N 39 
GET C32 H32  SING N N 40 
GET N32 H321 SING N N 41 
GET N32 H322 SING N N 42 
GET C42 C52  SING N N 43 
GET C42 H421 SING N N 44 
GET C52 O52  SING N N 45 
GET C52 C62  SING N N 46 
GET C52 H521 SING N N 47 
GET O52 H52  SING N N 48 
GET C62 O62  SING N N 49 
GET C62 H621 SING N N 50 
GET O62 C13  SING N N 51 
GET C13 C23  SING N N 52 
GET C13 O53  SING N N 53 
GET C13 H131 SING N N 54 
GET C23 O23  SING N N 55 
GET C23 C33  SING N N 56 
GET C23 H231 SING N N 57 
GET O23 H23  SING N N 58 
GET C33 N33  SING N N 59 
GET C33 C43  SING N N 60 
GET C33 H331 SING N N 61 
GET N33 C93  SING N N 62 
GET N33 H33  SING N N 63 
GET C93 H931 SING N N 64 
GET C93 H932 SING N N 65 
GET C93 H933 SING N N 66 
GET C43 O43  SING N N 67 
GET C43 C83  SING N N 68 
GET C43 C53  SING N N 69 
GET O43 H43  SING N N 70 
GET C83 H831 SING N N 71 
GET C83 H832 SING N N 72 
GET C83 H833 SING N N 73 
GET C53 O53  SING N N 74 
GET C53 H531 SING N N 75 
GET C53 H532 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 
GET SMILES           ACDLabs              10.04 O(C2C(O)C(OC1OC(C(O)C)C(O)C(O)C1N)C(N)CC2N)C3OCC(O)(C(NC)C3O)C 
GET InChI            InChI                1.02b 
InChI=1/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 
GET InChIKey         InChI                1.02b BRZYSWJRSDMWLG-DJWUNRQOBR 
GET SMILES_CANONICAL CACTVS               3.341 CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O 
GET SMILES           CACTVS               3.341 CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH]([CH](C)O)[CH](O)[CH](O)[CH]3N)[CH]2O 
GET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O 
GET SMILES           "OpenEye OEToolkits" 1.5.0 CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O 
# 
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 
GET "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,7-dideoxy-D-glycero-alpha-D-gluco-heptopyranoside"     
GET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-methylamino-oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-2-(1-hydroxyethyl)oxane-3,4-diol 
# 
