data_NOK
# 
_chem_comp.id                                    NOK 
_chem_comp.name                                  2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-19 
_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                        204.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NOK 
_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        2VC9 
_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 
NOK C8   C8   C 0 1 N N N 14.734 -6.484 8.817  4.626  0.294  -0.540 C8   NOK 1  
NOK C7   C7   C 0 1 N N N 15.956 -5.914 8.116  3.256  0.463  0.064  C7   NOK 2  
NOK O7   O7   O 0 1 N N N 16.213 -6.266 6.970  3.109  1.158  1.048  O7   NOK 3  
NOK N2   N2   N 0 1 N N N 16.682 -5.053 8.833  2.194  -0.156 -0.488 N2   NOK 4  
NOK C2   C2   C 0 1 N N S 17.882 -4.387 8.306  0.862  0.009  0.100  C2   NOK 5  
NOK C1   C1   C 0 1 N N N 17.688 -2.871 8.432  0.217  1.284  -0.448 C1   NOK 6  
NOK N5   N5   N 0 1 N N N 18.851 -2.177 7.830  -1.127 1.439  0.125  N5   NOK 7  
NOK C5   C5   C 0 1 N N R 20.176 -2.542 8.404  -1.997 0.317  -0.251 C5   NOK 8  
NOK C6   C6   C 0 1 N N N 21.292 -1.907 7.563  -3.395 0.539  0.329  C6   NOK 9  
NOK O6   O6   O 0 1 N N N 21.324 -2.480 6.257  -3.983 1.693  -0.276 O6   NOK 10 
NOK C4   C4   C 0 1 N N R 20.385 -4.067 8.487  -1.417 -0.987 0.302  C4   NOK 11 
NOK O4   O4   O 0 1 N N N 21.566 -4.306 9.274  -2.253 -2.081 -0.081 O4   NOK 12 
NOK C3   C3   C 0 1 N N R 19.149 -4.801 9.061  -0.010 -1.196 -0.265 C3   NOK 13 
NOK O3   O3   O 0 1 N N N 19.315 -6.221 9.016  0.558  -2.383 0.293  O3   NOK 14 
NOK H8C1 1H8C H 0 0 N N N 14.955 -6.622 9.886  5.351  0.865  0.038  H8C1 NOK 15 
NOK H8C2 2H8C H 0 0 N N N 13.889 -5.789 8.704  4.900  -0.761 -0.527 H8C2 NOK 16 
NOK H8C3 3H8C H 0 0 N N N 14.474 -7.454 8.369  4.616  0.654  -1.569 H8C3 NOK 17 
NOK H2   H2   H 0 1 N N N 16.397 -4.852 9.770  2.312  -0.711 -1.275 H2   NOK 18 
NOK HA   HA   H 0 1 N N N 18.012 -4.686 7.255  0.949  0.081  1.184  HA   NOK 19 
NOK H1C1 1H1C H 0 0 N N N 16.769 -2.573 7.906  0.828  2.145  -0.178 H1C1 NOK 20 
NOK H1C2 2H1C H 0 0 N N N 17.605 -2.597 9.494  0.143  1.217  -1.533 H1C2 NOK 21 
NOK H3   H3   H 0 1 N N N 19.046 -4.508 10.116 -0.065 -1.292 -1.349 H3   NOK 22 
NOK H5   H5   H 0 1 N N N 18.870 -2.407 6.857  -1.083 1.542  1.128  H5   NOK 23 
NOK HB   HB   H 0 1 N N N 20.208 -2.155 9.433  -2.059 0.254  -1.337 HB   NOK 24 
NOK H6C1 1H6C H 0 0 N N N 21.107 -0.826 7.477  -4.016 -0.334 0.126  H6C1 NOK 25 
NOK H6C2 2H6C H 0 0 N N N 22.258 -2.092 8.056  -3.322 0.691  1.406  H6C2 NOK 26 
NOK H4   H4   H 0 1 N N N 20.518 -4.476 7.475  -1.367 -0.931 1.390  H4   NOK 27 
NOK H6   H6   H 0 1 N N N 21.331 -1.787 5.607  -4.873 1.895  0.045  H6   NOK 28 
NOK HC   HC   H 0 1 N N N 22.323 -4.359 8.702  -1.945 -2.941 0.236  HC   NOK 29 
NOK HD   HD   H 0 1 N N N 19.352 -6.507 8.111  0.056  -3.187 0.101  HD   NOK 30 
# 
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 
NOK C8 C7   SING N N 1  
NOK C7 O7   DOUB N N 2  
NOK C7 N2   SING N N 3  
NOK N2 C2   SING N N 4  
NOK C2 C1   SING N N 5  
NOK C2 C3   SING N N 6  
NOK C1 N5   SING N N 7  
NOK N5 C5   SING N N 8  
NOK C5 C6   SING N N 9  
NOK C5 C4   SING N N 10 
NOK C6 O6   SING N N 11 
NOK C4 O4   SING N N 12 
NOK C4 C3   SING N N 13 
NOK C3 O3   SING N N 14 
NOK C8 H8C1 SING N N 15 
NOK C8 H8C2 SING N N 16 
NOK C8 H8C3 SING N N 17 
NOK N2 H2   SING N N 18 
NOK C2 HA   SING N N 19 
NOK C1 H1C1 SING N N 20 
NOK C1 H1C2 SING N N 21 
NOK C3 H3   SING N N 22 
NOK N5 H5   SING N N 23 
NOK C5 HB   SING N N 24 
NOK C6 H6C1 SING N N 25 
NOK C6 H6C2 SING N N 26 
NOK C4 H4   SING N N 27 
NOK O6 H6   SING N N 28 
NOK O4 HC   SING N N 29 
NOK O3 HD   SING N N 30 
# 
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 
NOK SMILES           ACDLabs              10.04 O=C(NC1C(O)C(O)C(NC1)CO)C                                                                                          
NOK InChI            InChI                1.02b InChI=1/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1/f/h10H 
NOK InChIKey         InChI                1.02b GBRAQQUMMCVTAV-GZQZJQPZDY                                                                                          
NOK SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O                                                                          
NOK SMILES           CACTVS               3.341 CC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O                                                                                
NOK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@H]1CN[C@@H]([C@H]([C@@H]1O)O)CO                                                                          
NOK SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1CNC(C(C1O)O)CO                                                                                            
# 
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 
NOK "SYSTEMATIC NAME" ACDLabs              10.04 N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide  
NOK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]ethanamide 
# 
