data_9CS
# 
_chem_comp.id                                    9CS 
_chem_comp.name                                  "(1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H37 N5 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-13 
_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                        483.514 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9CS 
_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        ? 
_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 
9CS C1   C1   C 0 1 N N R 9.365  13.687 -11.570 2.466  -1.029 0.093  C1   9CS 1  
9CS C2   C2   C 0 1 N N R 8.713  13.162 -10.272 3.359  -1.958 0.919  C2   9CS 2  
9CS C3   C3   C 0 1 N N R 8.704  11.618 -10.270 4.671  -1.236 1.244  C3   9CS 3  
9CS C4   C4   C 0 1 N N S 7.982  11.076 -11.513 5.338  -0.799 -0.064 C4   9CS 4  
9CS C5   C5   C 0 1 N N R 8.557  11.742 -12.770 4.368  0.084  -0.853 C5   9CS 5  
9CS C6   C6   C 0 1 N N N 7.642  11.350 -13.914 5.004  0.475  -2.188 C6   9CS 6  
9CS C7   C7   C 0 1 N N R 14.299 15.251 -13.019 -1.185 2.735  0.635  C7   9CS 7  
9CS C8   C8   C 0 1 N N S 13.280 16.114 -12.248 -1.378 1.275  0.223  C8   9CS 8  
9CS C9   C9   C 0 1 N N S 12.205 15.241 -11.551 -0.255 0.424  0.820  C9   9CS 9  
9CS C10  C10  C 0 1 N N R 11.583 14.184 -12.493 1.095  0.926  0.304  C10  9CS 10 
9CS C11  C11  C 0 1 N N S 12.649 13.410 -13.303 1.287  2.386  0.717  C11  9CS 11 
9CS C12  C12  C 0 1 N N N 13.604 14.354 -14.042 0.165  3.237  0.119  C12  9CS 12 
9CS C13  C13  C 0 1 N N S 13.688 18.146 -11.039 -3.720 1.003  -0.209 C13  9CS 13 
9CS C14  C14  C 0 1 N N R 14.995 18.909 -10.771 -5.034 0.592  0.459  C14  9CS 14 
9CS C15  C15  C 0 1 N N S 15.678 18.369 -9.510  -4.980 -0.900 0.800  C15  9CS 15 
9CS C16  C16  C 0 1 N N S 14.738 18.401 -8.287  -4.706 -1.695 -0.480 C16  9CS 16 
9CS C17  C17  C 0 1 N N R 13.314 17.876 -8.625  -3.404 -1.196 -1.112 C17  9CS 17 
9CS C18  C18  C 0 1 N N N 12.283 18.255 -7.542  -3.154 -1.944 -2.423 C18  9CS 18 
9CS N1   N1   N 0 1 N N N 8.428  11.257 -15.145 4.125  1.419  -2.892 N1   9CS 19 
9CS N2   N2   N 0 1 N N N 12.006 12.546 -14.299 2.584  2.868  0.222  N2   9CS 20 
9CS N3   N3   N 0 1 N N N 15.328 16.065 -13.670 -2.263 3.552  0.062  N3   9CS 21 
9CS N4   N4   N 0 1 N N N 16.873 19.166 -9.211  -6.266 -1.320 1.373  N4   9CS 22 
9CS O5   O5   O 0 1 N N N 8.594  13.199 -12.671 3.158  -0.636 -1.094 O5   9CS 23 
9CS O7   O7   O 0 1 N N N 8.093  11.125 -9.086  5.541  -2.121 1.952  O7   9CS 24 
9CS O8   O8   O 0 1 N N N 8.140  9.659  -11.615 6.526  -0.062 0.228  O8   9CS 25 
9CS O9   O9   O 0 1 N N N 10.776 13.272 -11.705 2.143  0.131  0.862  O9   9CS 26 
9CS O10  O10  O 0 1 N N N 11.167 16.068 -11.015 -0.435 -0.941 0.435  O10  9CS 27 
9CS O11  O11  O 0 1 N N N 14.013 16.744 -11.218 -2.639 0.806  0.705  O11  9CS 28 
9CS O12  O12  O 0 1 N N N 12.767 18.358 -9.920  -3.510 0.205  -1.375 O12  9CS 29 
9CS O13  O13  O 0 1 N N N 15.857 18.788 -11.908 -5.218 1.350  1.657  O13  9CS 30 
9CS O14  O14  O 0 1 N N N 15.333 17.655 -7.201  -4.581 -3.083 -0.163 O14  9CS 31 
9CS O15  O15  O 0 1 N N N 11.367 17.165 -7.399  -1.897 -1.539 -2.970 O15  9CS 32 
9CS N6   N6   N 0 1 N N N 9.406  13.653 -9.112  2.674  -2.315 2.168  N6   9CS 33 
9CS H1   H1   H 0 1 N N N 9.372  14.787 -11.546 1.549  -1.553 -0.177 H1   9CS 34 
9CS H2   H2   H 0 1 N N N 7.677  13.529 -10.235 3.573  -2.861 0.348  H2   9CS 35 
9CS H3   H3   H 0 1 N N N 9.747  11.268 -10.297 4.463  -0.359 1.857  H3   9CS 36 
9CS H4   H4   H 0 1 N N N 6.910  11.305 -11.422 5.591  -1.680 -0.655 H4   9CS 37 
9CS H5   H5   H 0 1 N N N 9.596  11.410 -12.915 4.147  0.984  -0.278 H5   9CS 38 
9CS H61  H61  H 0 1 N N N 7.178  10.376 -13.698 5.970  0.945  -2.007 H61  9CS 39 
9CS H62  H62  H 0 1 N N N 6.853  12.108 -14.034 5.143  -0.417 -2.799 H62  9CS 40 
9CS H7   H7   H 0 1 N N N 14.799 14.612 -12.276 -1.210 2.812  1.722  H7   9CS 41 
9CS H8   H8   H 0 1 N N N 12.782 16.807 -12.943 -1.353 1.198  -0.864 H8   9CS 42 
9CS H9   H9   H 0 1 N N N 12.718 14.700 -10.742 -0.280 0.501  1.907  H9   9CS 43 
9CS H10  H10  H 0 1 N N N 10.956 14.707 -13.230 1.120  0.849  -0.783 H10  9CS 44 
9CS H11  H11  H 0 1 N N N 13.222 12.811 -12.580 1.262  2.463  1.804  H11  9CS 45 
9CS H121 H121 H 0 0 N N N 13.037 14.973 -14.753 0.190  3.161  -0.967 H121 9CS 46 
9CS H122 H122 H 0 0 N N N 14.353 13.769 -14.596 0.302  4.278  0.413  H122 9CS 47 
9CS H13  H13  H 0 1 N N N 13.190 18.510 -11.950 -3.769 2.055  -0.492 H13  9CS 48 
9CS H14  H14  H 0 1 N N N 14.770 19.973 -10.605 -5.864 0.782  -0.222 H14  9CS 49 
9CS H15  H15  H 0 1 N N N 15.953 17.322 -9.708  -4.183 -1.081 1.521  H15  9CS 50 
9CS H16  H16  H 0 1 N N N 14.612 19.449 -7.977  -5.529 -1.553 -1.181 H16  9CS 51 
9CS H17  H17  H 0 1 N N N 13.459 16.787 -8.683  -2.575 -1.375 -0.427 H17  9CS 52 
9CS H181 H181 H 0 0 N N N 12.795 18.443 -6.586  -3.138 -3.017 -2.232 H181 9CS 53 
9CS H182 H182 H 0 0 N N N 11.744 19.169 -7.833  -3.950 -1.713 -3.131 H182 9CS 54 
9CS HN11 HN11 H 0 0 N N N 7.813  11.236 -15.933 4.523  1.692  -3.778 HN11 9CS 55 
9CS HN12 HN12 H 0 0 N N N 9.032  12.051 -15.215 3.202  1.030  -3.015 HN12 9CS 56 
9CS HN21 HN21 H 0 0 N N N 11.860 13.061 -15.143 2.687  3.859  0.384  HN21 9CS 57 
9CS HN22 HN22 H 0 0 N N N 12.594 11.759 -14.487 3.344  2.352  0.638  HN22 9CS 58 
9CS HN31 HN31 H 0 0 N N N 15.059 16.251 -14.615 -2.158 4.522  0.320  HN31 9CS 59 
9CS HN32 HN32 H 0 0 N N N 15.431 16.929 -13.177 -2.302 3.447  -0.941 HN32 9CS 60 
9CS HN41 HN41 H 0 0 N N N 17.374 19.347 -10.057 -6.473 -0.804 2.215  HN41 9CS 61 
9CS HN42 HN42 H 0 0 N N N 16.600 20.033 -8.793  -7.011 -1.225 0.699  HN42 9CS 62 
9CS HO7  HO7  H 0 1 N N N 8.752  11.015 -8.411  6.392  -1.728 2.190  HO7  9CS 63 
9CS HO8  HO8  H 0 1 N N N 8.175  9.409  -12.531 7.185  -0.560 0.731  HO8  9CS 64 
9CS HO10 HO10 H 0 0 N N N 11.348 16.251 -10.101 -1.222 -1.355 0.813  HO10 9CS 65 
9CS HO13 HO13 H 0 0 N N N 15.334 18.761 -12.701 -5.256 2.306  1.517  HO13 9CS 66 
9CS HO14 HO14 H 0 0 N N N 15.464 16.753 -7.470  -4.406 -3.647 -0.928 HO14 9CS 67 
9CS HO15 HO15 H 0 0 N N N 11.164 16.807 -8.255  -1.673 -1.974 -3.804 HO15 9CS 68 
9CS HN61 HN61 H 0 0 N N N 10.376 13.767 -9.326  1.803  -2.788 1.980  HN61 9CS 69 
9CS HN62 HN62 H 0 0 N N N 9.019  14.534 -8.841  3.269  -2.875 2.760  HN62 9CS 70 
# 
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 
9CS C1  O5   SING N N 1  
9CS C1  O9   SING N N 2  
9CS C1  C2   SING N N 3  
9CS C1  H1   SING N N 4  
9CS C2  C3   SING N N 5  
9CS C2  N6   SING N N 6  
9CS C2  H2   SING N N 7  
9CS C3  C4   SING N N 8  
9CS C3  O7   SING N N 9  
9CS C3  H3   SING N N 10 
9CS C4  C5   SING N N 11 
9CS C4  O8   SING N N 12 
9CS C4  H4   SING N N 13 
9CS C5  C6   SING N N 14 
9CS C5  O5   SING N N 15 
9CS C5  H5   SING N N 16 
9CS C6  N1   SING N N 17 
9CS C6  H61  SING N N 18 
9CS C6  H62  SING N N 19 
9CS C7  C12  SING N N 20 
9CS C7  N3   SING N N 21 
9CS C7  C8   SING N N 22 
9CS C7  H7   SING N N 23 
9CS C8  C9   SING N N 24 
9CS C8  O11  SING N N 25 
9CS C8  H8   SING N N 26 
9CS C9  C10  SING N N 27 
9CS C9  O10  SING N N 28 
9CS C9  H9   SING N N 29 
9CS C10 C11  SING N N 30 
9CS C10 O9   SING N N 31 
9CS C10 H10  SING N N 32 
9CS C11 N2   SING N N 33 
9CS C11 C12  SING N N 34 
9CS C11 H11  SING N N 35 
9CS C12 H121 SING N N 36 
9CS C12 H122 SING N N 37 
9CS C13 O11  SING N N 38 
9CS C13 C14  SING N N 39 
9CS C13 O12  SING N N 40 
9CS C13 H13  SING N N 41 
9CS C14 O13  SING N N 42 
9CS C14 C15  SING N N 43 
9CS C14 H14  SING N N 44 
9CS C15 N4   SING N N 45 
9CS C15 C16  SING N N 46 
9CS C15 H15  SING N N 47 
9CS C16 C17  SING N N 48 
9CS C16 O14  SING N N 49 
9CS C16 H16  SING N N 50 
9CS C17 O12  SING N N 51 
9CS C17 C18  SING N N 52 
9CS C17 H17  SING N N 53 
9CS C18 O15  SING N N 54 
9CS C18 H181 SING N N 55 
9CS C18 H182 SING N N 56 
9CS N1  HN11 SING N N 57 
9CS N1  HN12 SING N N 58 
9CS N2  HN21 SING N N 59 
9CS N2  HN22 SING N N 60 
9CS N3  HN31 SING N N 61 
9CS N3  HN32 SING N N 62 
9CS N4  HN41 SING N N 63 
9CS N4  HN42 SING N N 64 
9CS O7  HO7  SING N N 65 
9CS O8  HO8  SING N N 66 
9CS O10 HO10 SING N N 67 
9CS O13 HO13 SING N N 68 
9CS O14 HO14 SING N N 69 
9CS O15 HO15 SING N N 70 
9CS N6  HN61 SING N N 71 
9CS N6  HN62 SING N N 72 
# 
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 
9CS SMILES           ACDLabs              10.04 O(C2C(O)C(OC1OC(CN)C(O)C(O)C1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO                                                                                                                                                  
9CS InChI            InChI                1.02b InChI=1/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 
9CS InChIKey         InChI                1.02b SKKLOUVUUNMCJE-FQSMHNGLBM                                                                                                                                                                                    
9CS 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]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O                                                                                  
9CS SMILES           CACTVS               3.341 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2O)[CH](N)[CH](O)[CH]1O                                                                                                       
9CS 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)CN)O)O)N)N                                                                         
9CS 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)CN)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 
9CS "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside"                                        
9CS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-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-oxane-3,4-diol 
# 
