data_XXX
# 
_chem_comp.id                                    XXX 
_chem_comp.name                                  (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-3,4-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H26 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "NEOMYCIN A, NEAMINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-03 
_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                        322.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XXX 
_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        2ET8 
_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 
XXX O3   O3   O 0 1 N N N 21.737 15.465 34.771 1.675  2.146  -0.883 O3   XXX 1  
XXX C4   C4   C 0 1 N N R 22.644 16.175 35.650 2.101  1.149  0.047  C4   XXX 2  
XXX C5   C5   C 0 1 N N S 23.961 16.535 34.862 3.463  0.600  -0.381 C5   XXX 3  
XXX O4   O4   O 0 1 N N N 23.685 17.353 33.718 4.417  1.664  -0.408 O4   XXX 4  
XXX C6   C6   C 0 1 N N R 24.921 17.289 35.749 3.919  -0.468 0.615  C6   XXX 5  
XXX N1   N1   N 0 1 N N N 26.170 17.617 34.980 5.227  -0.994 0.204  N1   XXX 6  
XXX C7   C7   C 0 1 N N N 25.254 16.425 36.987 2.898  -1.606 0.645  C7   XXX 7  
XXX C8   C8   C 0 1 N N S 23.924 16.117 37.735 1.535  -1.058 1.073  C8   XXX 8  
XXX N2   N2   N 0 1 N N N 24.321 15.277 38.944 0.554  -2.151 1.102  N2   XXX 9  
XXX C9   C9   C 0 1 N N R 23.024 15.268 36.887 1.079  0.010  0.077  C9   XXX 10 
XXX O5   O5   O 0 1 N N N 21.855 14.981 37.548 -0.194 0.522  0.477  O5   XXX 11 
XXX C10  C10  C 0 1 N N R 20.893 14.157 36.976 -0.890 0.878  -0.719 C10  XXX 12 
XXX O6   O6   O 0 1 N N N 21.198 12.774 37.550 -1.344 -0.305 -1.373 O6   XXX 13 
XXX C11  C11  C 0 1 N N R 21.030 12.704 39.034 -2.071 -1.075 -0.417 C11  XXX 14 
XXX C12  C12  C 0 1 N N N 21.324 11.279 39.547 -2.414 -2.439 -1.017 C12  XXX 15 
XXX N3   N3   N 0 1 N N N 22.721 10.883 39.221 -1.176 -3.190 -1.266 N3   XXX 16 
XXX C13  C13  C 0 1 N N S 19.614 13.061 39.375 -3.362 -0.345 -0.040 C13  XXX 17 
XXX O7   O7   O 0 1 N N N 19.464 13.009 40.753 -4.100 -1.133 0.897  O7   XXX 18 
XXX C14  C14  C 0 1 N N R 19.262 14.437 38.889 -3.007 1.005  0.593  C14  XXX 19 
XXX O8   O8   O 0 1 N N N 17.898 14.744 39.212 -4.198 1.762  0.816  O8   XXX 20 
XXX C15  C15  C 0 1 N N R 19.437 14.486 37.410 -2.085 1.767  -0.365 C15  XXX 21 
XXX N4   N4   N 0 1 N N N 19.077 15.861 36.909 -1.608 2.996  0.282  N4   XXX 22 
XXX HO3  HO3  H 0 1 N N N 20.943 15.248 35.246 2.345  2.844  -0.871 HO3  XXX 23 
XXX H4   H4   H 0 1 N N N 22.144 17.104 36.010 2.182  1.590  1.041  H4   XXX 24 
XXX H5   H5   H 0 1 N N N 24.410 15.570 34.530 3.382  0.159  -1.374 H5   XXX 25 
XXX HO4  HO4  H 0 1 N N N 24.479 17.570 33.243 4.093  2.314  -1.047 HO4  XXX 26 
XXX H6   H6   H 0 1 N N N 24.455 18.244 36.088 4.001  -0.027 1.609  H6   XXX 27 
XXX HN11 1HN1 H 0 0 N N N 25.968 18.121 34.116 5.487  -1.691 0.886  HN11 XXX 28 
XXX HN12 2HN1 H 0 0 N N N 26.819 18.127 35.580 5.083  -1.481 -0.668 HN12 XXX 29 
XXX H71  1H7  H 0 1 N N N 26.020 16.896 37.647 3.222  -2.367 1.355  H71  XXX 30 
XXX H72  2H7  H 0 1 N N N 25.825 15.503 36.728 2.816  -2.047 -0.348 H72  XXX 31 
XXX H8   H8   H 0 1 N N N 23.394 17.063 37.995 1.617  -0.617 2.067  H8   XXX 32 
XXX HN21 1HN2 H 0 0 N N N 25.030 15.715 39.532 0.950  -2.881 1.676  HN21 XXX 33 
XXX HN22 2HN2 H 0 0 N N N 23.450 15.075 39.434 -0.255 -1.802 1.594  HN22 XXX 34 
XXX H9   H9   H 0 1 N N N 23.529 14.312 36.616 0.998  -0.431 -0.916 H9   XXX 35 
XXX H10  H10  H 0 1 N N N 20.940 14.262 35.867 -0.217 1.423  -1.381 H10  XXX 36 
XXX H11  H11  H 0 1 N N N 21.743 13.414 39.515 -1.460 -1.214 0.475  H11  XXX 37 
XXX H121 1H12 H 0 0 N N N 20.584 10.540 39.162 -2.949 -2.299 -1.956 H121 XXX 38 
XXX H122 2H12 H 0 0 N N N 21.109 11.179 40.636 -3.042 -2.995 -0.321 H122 XXX 39 
XXX HN31 1HN3 H 0 0 N N N 23.398 11.560 39.573 -0.770 -3.386 -0.363 HN31 XXX 40 
XXX HN32 2HN3 H 0 0 N N N 22.915 9.941  39.560 -1.450 -4.078 -1.659 HN32 XXX 41 
XXX H13  H13  H 0 1 N N N 18.932 12.335 38.874 -3.965 -0.182 -0.933 H13  XXX 42 
XXX HO7  HO7  H 0 1 N N N 18.567 13.235 40.969 -4.900 -0.634 1.113  HO7  XXX 43 
XXX H14  H14  H 0 1 N N N 19.928 15.182 39.383 -2.495 0.842  1.542  H14  XXX 44 
XXX HO8  HO8  H 0 1 N N N 17.675 15.615 38.904 -4.748 1.247  1.422  HO8  XXX 45 
XXX H15  H15  H 0 1 N N N 18.765 13.713 36.969 -2.632 2.021  -1.273 H15  XXX 46 
XXX HN41 1HN4 H 0 0 N N N 19.214 15.957 35.903 -1.003 3.457  -0.381 HN41 XXX 47 
XXX HN42 2HN4 H 0 0 N N N 18.122 16.077 37.194 -2.414 3.592  0.402  HN42 XXX 48 
# 
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 
XXX O3  C4   SING N N 1  
XXX O3  HO3  SING N N 2  
XXX C4  C5   SING N N 3  
XXX C4  C9   SING N N 4  
XXX C4  H4   SING N N 5  
XXX C5  O4   SING N N 6  
XXX C5  C6   SING N N 7  
XXX C5  H5   SING N N 8  
XXX O4  HO4  SING N N 9  
XXX C6  N1   SING N N 10 
XXX C6  C7   SING N N 11 
XXX C6  H6   SING N N 12 
XXX N1  HN11 SING N N 13 
XXX N1  HN12 SING N N 14 
XXX C7  C8   SING N N 15 
XXX C7  H71  SING N N 16 
XXX C7  H72  SING N N 17 
XXX C8  N2   SING N N 18 
XXX C8  C9   SING N N 19 
XXX C8  H8   SING N N 20 
XXX N2  HN21 SING N N 21 
XXX N2  HN22 SING N N 22 
XXX C9  O5   SING N N 23 
XXX C9  H9   SING N N 24 
XXX O5  C10  SING N N 25 
XXX C10 O6   SING N N 26 
XXX C10 C15  SING N N 27 
XXX C10 H10  SING N N 28 
XXX O6  C11  SING N N 29 
XXX C11 C12  SING N N 30 
XXX C11 C13  SING N N 31 
XXX C11 H11  SING N N 32 
XXX C12 N3   SING N N 33 
XXX C12 H121 SING N N 34 
XXX C12 H122 SING N N 35 
XXX N3  HN31 SING N N 36 
XXX N3  HN32 SING N N 37 
XXX C13 O7   SING N N 38 
XXX C13 C14  SING N N 39 
XXX C13 H13  SING N N 40 
XXX O7  HO7  SING N N 41 
XXX C14 O8   SING N N 42 
XXX C14 C15  SING N N 43 
XXX C14 H14  SING N N 44 
XXX O8  HO8  SING N N 45 
XXX C15 N4   SING N N 46 
XXX C15 H15  SING N N 47 
XXX N4  HN41 SING N N 48 
XXX N4  HN42 SING N N 49 
# 
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 
XXX SMILES           ACDLabs              10.04 O(C1C(O)C(O)C(N)CC1N)C2OC(C(O)C(O)C2N)CN                                                                                                           
XXX InChI            InChI                1.02b InChI=1/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 
XXX InChIKey         InChI                1.02b SYJXFKPQNSDJLI-HKEUSBCWBS                                                                                                                          
XXX 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](N)[C@@H](O)[C@@H]1O                                                                
XXX SMILES           CACTVS               3.341 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O)[CH](N)[CH](O)[CH]1O                                                                               
XXX 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)O)N                                                            
XXX SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C(C1N)OC2C(C(C(C(O2)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 
XXX "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside"               
XXX "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-2,3-dihydroxy-cyclohexyl]oxy-oxane-3,4-diol 
# 
