data_N33
# 
_chem_comp.id                                    N33 
_chem_comp.name                                  
(2S,3R,4R,5S,6R)-3-AMINO-4-({[(2S,3R,4R,5S,6R)-3-AMINO-2-{[(1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYL]OXY}-5-HYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-4-YL]OXY}METHOXY)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2,5-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C19 H38 N4 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-12 
_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                        514.525 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N33 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
N33 C11  C11  C 0 1 N N S 2.646  -8.699  45.411 1.370  2.611  1.828  C11  N33 1  
N33 O11  O11  O 0 1 N N N 3.090  -7.739  44.404 2.406  3.552  1.554  O11  N33 2  
N33 C21  C21  C 0 1 N N R 1.122  -8.852  45.107 1.297  1.601  0.676  C21  N33 3  
N33 N21  N21  N 0 1 N N N 0.897  -9.326  43.721 1.148  2.270  -0.600 N21  N33 4  
N33 C31  C31  C 0 1 N N R 0.340  -7.487  45.341 0.157  0.600  0.905  C31  N33 5  
N33 O31  O31  O 0 1 N N N -1.099 -7.642  45.004 0.523  -0.304 1.947  O31  N33 6  
N33 C41  C41  C 0 1 N N S 0.613  -7.033  46.842 -1.154 1.294  1.291  C41  N33 7  
N33 O41  O41  O 0 1 N N N -0.028 -5.805  47.137 -1.709 1.864  0.102  O41  N33 8  
N33 C51  C51  C 0 1 N N R 2.161  -6.906  47.109 -0.979 2.416  2.329  C51  N33 9  
N33 O51  O51  O 0 1 N N N 2.829  -8.187  46.797 0.119  3.275  1.999  O51  N33 10 
N33 C61  C61  C 0 1 N N N 2.452  -6.507  48.555 -0.872 1.912  3.767  C61  N33 11 
N33 O61  O61  O 0 1 N N N 3.836  -6.398  48.782 -0.704 3.026  4.623  O61  N33 12 
N33 C12  C12  C 0 1 N N R 6.708  -6.191  42.549 3.949  6.879  3.678  C12  N33 13 
N33 N12  N12  N 0 1 N N N 8.096  -5.663  42.385 4.129  7.892  4.722  N12  N33 14 
N33 C22  C22  C 0 1 N N N 5.854  -5.209  43.461 2.531  6.991  3.110  C22  N33 15 
N33 C32  C32  C 0 1 N N S 4.387  -5.799  43.629 2.275  5.919  2.048  C32  N33 16 
N33 N32  N32  N 0 1 N N N 3.578  -4.905  44.485 0.894  6.030  1.572  N32  N33 17 
N33 C42  C42  C 0 1 N N R 4.457  -7.245  44.272 2.525  4.512  2.608  C42  N33 18 
N33 C52  C52  C 0 1 N N R 5.299  -8.197  43.377 3.921  4.381  3.227  C52  N33 19 
N33 O52  O52  O 0 1 N N N 5.353  -9.489  44.047 3.984  3.108  3.879  O52  N33 20 
N33 C62  C62  C 0 1 N N S 6.726  -7.625  43.208 4.214  5.481  4.253  C62  N33 21 
N33 O62  O62  O 0 1 N N N 7.467  -8.504  42.388 5.594  5.404  4.621  O62  N33 22 
N33 C13  C13  C 0 1 N N S -5.697 -9.270  48.424 2.113  -4.669 1.293  C13  N33 23 
N33 O13  O13  O 0 1 N N N -5.161 -8.525  49.539 2.355  -5.576 2.368  O13  N33 24 
N33 C23  C23  C 0 1 N N R -4.604 -9.287  47.300 0.929  -3.766 1.661  C23  N33 25 
N33 N23  N23  N 0 1 N N N -3.337 -9.880  47.798 -0.233 -4.548 2.030  N23  N33 26 
N33 C33  C33  C 0 1 N N R -4.341 -7.829  46.717 0.600  -2.809 0.507  C33  N33 27 
N33 O33  O33  O 0 1 N N N -3.357 -7.820  45.651 1.607  -1.802 0.426  O33  N33 28 
N33 C43  C43  C 0 1 N N S -5.695 -7.253  46.194 0.516  -3.534 -0.841 C43  N33 29 
N33 O43  O43  O 0 1 N N N -5.524 -5.950  45.672 -0.733 -4.231 -0.880 O43  N33 30 
N33 C53  C53  C 0 1 N N R -6.768 -7.258  47.355 1.645  -4.553 -1.068 C53  N33 31 
N33 O53  O53  O 0 1 N N N -6.931 -8.626  47.898 1.851  -5.379 0.084  O53  N33 32 
N33 C63  C63  C 0 1 N N N -8.119 -6.745  46.880 2.956  -3.923 -1.536 C63  N33 33 
N33 O63  O63  O 0 1 N N N -9.052 -6.771  47.933 2.723  -3.265 -2.768 O63  N33 34 
N33 C77  C77  C 0 1 N N N -2.018 -7.654  46.203 1.703  -1.036 1.626  C77  N33 35 
N33 H11  H11  H 0 1 N N N 3.217  -9.638  45.362 1.642  2.111  2.764  H11  N33 36 
N33 H21  H21  H 0 1 N N N 0.729  -9.604  45.808 2.252  1.062  0.644  H21  N33 37 
N33 H211 1H21 H 0 0 N N N 0.846  -8.541  43.104 0.760  3.186  -0.602 H211 N33 38 
N33 H212 2H21 H 0 0 N N N 1.653  -9.919  43.445 1.243  1.722  -1.426 H212 N33 39 
N33 H31  H31  H 0 1 N N N 0.699  -6.691  44.672 0.010  -0.008 0.004  H31  N33 40 
N33 H41  H41  H 0 1 N N N 0.195  -7.807  47.502 -1.881 0.562  1.662  H41  N33 41 
N33 HO41 HO41 H 0 0 N N N -0.172 -5.739  48.074 -1.164 2.637  -0.113 HO41 N33 42 
N33 H51  H51  H 0 1 N N N 2.554  -6.113  46.455 -1.866 3.059  2.290  H51  N33 43 
N33 H611 1H61 H 0 0 N N N 1.979  -5.535  48.759 -0.013 1.248  3.865  H611 N33 44 
N33 H612 2H61 H 0 0 N N N 2.048  -7.284  49.221 -1.782 1.379  4.042  H612 N33 45 
N33 HO61 HO61 H 0 0 N N N 4.293  -6.373  47.949 -0.769 3.824  4.070  HO61 N33 46 
N33 H12  H12  H 0 1 N N N 6.252  -6.262  41.551 4.679  7.094  2.889  H12  N33 47 
N33 H121 1H12 H 0 0 N N N 8.295  -5.545  41.412 4.534  7.604  5.584  H121 N33 48 
N33 H122 2H12 H 0 0 N N N 8.174  -4.781  42.850 3.662  8.763  4.609  H122 N33 49 
N33 H221 1H22 H 0 0 N N N 6.329  -5.116  44.449 1.797  6.894  3.922  H221 N33 50 
N33 H222 2H22 H 0 0 N N N 5.802  -4.217  42.989 2.386  7.988  2.672  H222 N33 51 
N33 H32  H32  H 0 1 N N N 3.914  -5.870  42.638 2.930  6.089  1.185  H32  N33 52 
N33 H321 1H32 H 0 0 N N N 3.395  -5.355  45.359 0.479  6.934  1.561  H321 N33 53 
N33 H322 2H32 H 0 0 N N N 4.079  -4.055  44.646 0.368  5.192  1.477  H322 N33 54 
N33 H42  H42  H 0 1 N N N 4.943  -7.203  45.258 1.765  4.251  3.355  H42  N33 55 
N33 H52  H52  H 0 1 N N N 4.849  -8.300  42.379 4.691  4.360  2.447  H52  N33 56 
N33 HO52 HO52 H 0 0 N N N 5.365  -10.183 43.398 3.490  2.492  3.319  HO52 N33 57 
N33 H62  H62  H 0 1 N N N 7.184  -7.531  44.204 3.630  5.308  5.165  H62  N33 58 
N33 HO62 HO62 H 0 0 N N N 7.633  -8.091  41.549 5.691  4.593  5.141  HO62 N33 59 
N33 H13  H13  H 0 1 N N N -5.957 -10.289 48.748 3.027  -4.078 1.172  H13  N33 60 
N33 HO13 HO13 H 0 0 N N N -5.043 -9.106  50.281 1.485  -5.870 2.681  HO13 N33 61 
N33 H23  H23  H 0 1 N N N -4.987 -9.915  46.482 1.215  -3.184 2.545  H23  N33 62 
N33 H231 1H23 H 0 0 N N N -2.707 -10.013 47.033 -0.091 -5.498 2.288  H231 N33 63 
N33 H232 2H23 H 0 0 N N N -2.922 -9.264  48.468 -1.131 -4.175 1.817  H232 N33 64 
N33 H33  H33  H 0 1 N N N -3.933 -7.206  47.527 -0.343 -2.289 0.715  H33  N33 65 
N33 H43  H43  H 0 1 N N N -6.056 -7.894  45.377 0.503  -2.812 -1.665 H43  N33 66 
N33 HO43 HO43 H 0 0 N N N -5.486 -5.325  46.386 -0.651 -4.980 -0.269 HO43 N33 67 
N33 H53  H53  H 0 1 N N N -6.399 -6.583  48.141 1.330  -5.241 -1.860 H53  N33 68 
N33 H631 1H63 H 0 0 N N N -8.007 -5.711  46.522 3.710  -4.697 -1.677 H631 N33 69 
N33 H632 2H63 H 0 0 N N N -8.480 -7.391  46.067 3.304  -3.199 -0.800 H632 N33 70 
N33 HO63 HO63 H 0 0 N N N -8.592 -6.777  48.764 2.781  -3.939 -3.467 HO63 N33 71 
N33 H771 1H77 H 0 0 N N N -1.767 -8.481  46.883 1.950  -1.716 2.449  H771 N33 72 
N33 H772 2H77 H 0 0 N N N -1.930 -6.733  46.798 2.530  -0.322 1.541  H772 N33 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 
N33 C11 O11  SING N N 1  
N33 C11 C21  SING N N 2  
N33 C11 O51  SING N N 3  
N33 C11 H11  SING N N 4  
N33 O11 C42  SING N N 5  
N33 C21 N21  SING N N 6  
N33 C21 C31  SING N N 7  
N33 C21 H21  SING N N 8  
N33 N21 H211 SING N N 9  
N33 N21 H212 SING N N 10 
N33 C31 O31  SING N N 11 
N33 C31 C41  SING N N 12 
N33 C31 H31  SING N N 13 
N33 O31 C77  SING N N 14 
N33 C41 C51  SING N N 15 
N33 C41 O41  SING N N 16 
N33 C41 H41  SING N N 17 
N33 O41 HO41 SING N N 18 
N33 C51 O51  SING N N 19 
N33 C51 C61  SING N N 20 
N33 C51 H51  SING N N 21 
N33 C61 O61  SING N N 22 
N33 C61 H611 SING N N 23 
N33 C61 H612 SING N N 24 
N33 O61 HO61 SING N N 25 
N33 C12 N12  SING N N 26 
N33 C12 C62  SING N N 27 
N33 C12 C22  SING N N 28 
N33 C12 H12  SING N N 29 
N33 N12 H121 SING N N 30 
N33 N12 H122 SING N N 31 
N33 C22 C32  SING N N 32 
N33 C22 H221 SING N N 33 
N33 C22 H222 SING N N 34 
N33 C32 C42  SING N N 35 
N33 C32 N32  SING N N 36 
N33 C32 H32  SING N N 37 
N33 N32 H321 SING N N 38 
N33 N32 H322 SING N N 39 
N33 C42 C52  SING N N 40 
N33 C42 H42  SING N N 41 
N33 C52 C62  SING N N 42 
N33 C52 O52  SING N N 43 
N33 C52 H52  SING N N 44 
N33 O52 HO52 SING N N 45 
N33 C62 O62  SING N N 46 
N33 C62 H62  SING N N 47 
N33 O62 HO62 SING N N 48 
N33 C13 C23  SING N N 49 
N33 C13 O53  SING N N 50 
N33 C13 O13  SING N N 51 
N33 C13 H13  SING N N 52 
N33 O13 HO13 SING N N 53 
N33 C23 C33  SING N N 54 
N33 C23 N23  SING N N 55 
N33 C23 H23  SING N N 56 
N33 N23 H231 SING N N 57 
N33 N23 H232 SING N N 58 
N33 C33 O33  SING N N 59 
N33 C33 C43  SING N N 60 
N33 C33 H33  SING N N 61 
N33 O33 C77  SING N N 62 
N33 C43 O43  SING N N 63 
N33 C43 C53  SING N N 64 
N33 C43 H43  SING N N 65 
N33 O43 HO43 SING N N 66 
N33 C53 C63  SING N N 67 
N33 C53 O53  SING N N 68 
N33 C53 H53  SING N N 69 
N33 C63 O63  SING N N 70 
N33 C63 H631 SING N N 71 
N33 C63 H632 SING N N 72 
N33 O63 HO63 SING N N 73 
N33 C77 H771 SING N N 74 
N33 C77 H772 SING N N 75 
# 
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 
N33 SMILES           ACDLabs              10.04 O(C1C(O)C(O)C(N)CC1N)C3OC(C(O)C(OCOC2C(N)C(O)OC(CO)C2O)C3N)CO 
N33 InChI            InChI                1.02b 
InChI=1/C19H38N4O12/c20-5-1-6(21)15(14(29)11(5)26)35-19-10(23)17(13(28)8(3-25)34-19)32-4-31-16-9(22)18(30)33-7(2-24)12(16)27/h5-19,24-30H,1-4,20-23H2/t5-,6+,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17-,18+,19-/m1/s1 
N33 InChIKey         InChI                1.02b BKAACSMFIQVWGC-LZHQQFSOBB 
N33 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](OCO[C@@H]3[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]3O)[C@H]2N)[C@H](O)[C@H]1O 
N33 SMILES           CACTVS               3.341 N[CH]1C[CH](N)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCO[CH]3[CH](N)[CH](O)O[CH](CO)[CH]3O)[CH]2N)[CH](O)[CH]1O 
N33 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)OCO[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)O)N)N)O)O)N 
N33 SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)OCOC3C(C(OC(C3O)CO)O)N)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 
N33 "SYSTEMATIC NAME" ACDLabs              10.04 
"(2S,3R,4R,5S,6R)-3-amino-4-({[(2S,3R,4R,5S,6R)-3-amino-2-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}methoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diol (non-preferred name)" 
N33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4R,5S,6R)-3-amino-4-[[(2S,3R,4R,5S,6R)-3-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethoxy]-6-(hydroxymethyl)oxane-2,5-diol 
# 
