data_NLC
# 
_chem_comp.id                                    NLC 
_chem_comp.name                                  2-(ACETYLAMINO)-2-DEOXY-4-O-BETA-D-GALACTOPYRANOSYL-ALPHA-D-GLUCOPYRANOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H25 N O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-15 
_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                        383.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NLC 
_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        1W3F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
NLC C1   C1   C 0 1 N N S 4.761  74.833 121.666 1.156  0.318  3.261  C1   NLC 1  
NLC O1   O1   O 0 1 N N N 5.091  73.738 122.471 1.894  -0.888 3.465  O1   NLC 2  
NLC C2   C2   C 0 1 N N R 3.552  74.515 120.706 -0.256 -0.024 2.785  C2   NLC 3  
NLC N    N    N 0 1 N N N 2.377  74.123 121.481 -0.938 -0.821 3.808  N    NLC 4  
NLC C7   C7   C 0 1 N N N 1.514  75.031 121.981 -1.658 -0.209 4.769  C7   NLC 5  
NLC C8   C8   C 0 1 N N N 0.347  74.443 122.769 -2.360 -1.028 5.821  C8   NLC 6  
NLC O7   O7   O 0 1 N N N 1.644  76.275 121.822 -1.741 1.000  4.787  O7   NLC 7  
NLC C3   C3   C 0 1 N N R 3.997  73.378 119.780 -0.165 -0.830 1.484  C3   NLC 8  
NLC O3   O3   O 0 1 N N N 2.970  73.024 118.866 -1.473 -1.029 0.944  O3   NLC 9  
NLC C4   C4   C 0 1 N N S 5.235  73.791 118.968 0.690  -0.048 0.481  C4   NLC 10 
NLC O4   O4   O 0 1 N N N 5.596  72.663 118.166 0.914  -0.845 -0.683 O4   NLC 11 
NLC C5   C5   C 0 1 N N R 6.416  74.238 119.939 2.032  0.296  1.132  C5   NLC 12 
NLC C6   C6   C 0 1 N N N 7.531  75.089 119.345 2.905  1.050  0.126  C6   NLC 13 
NLC O6   O6   O 0 1 N N N 8.187  74.431 118.432 4.194  1.284  0.695  O6   NLC 14 
NLC O5   O5   O 0 1 N N N 5.885  75.184 120.872 1.817  1.115  2.279  O5   NLC 15 
NLC C12  C12  C 0 1 N N R 6.341  71.234 116.443 0.793  -0.814 -3.096 C12  NLC 16 
NLC O12  O12  O 0 1 N N N 7.637  71.052 117.025 2.212  -0.959 -3.176 O12  NLC 17 
NLC C13  C13  C 0 1 N N S 6.491  71.008 114.900 0.294  0.014  -4.285 C13  NLC 18 
NLC O13  O13  O 0 1 N N N 6.725  69.625 114.643 0.498  -0.711 -5.498 O13  NLC 19 
NLC C14  C14  C 0 1 N N R 5.244  71.482 114.134 -1.201 0.290  -4.095 C14  NLC 20 
NLC C15  C15  C 0 1 N N R 4.853  72.934 114.538 -1.420 0.925  -2.720 C15  NLC 21 
NLC C16  C16  C 0 1 N N N 3.619  73.426 113.784 -2.907 1.234  -2.536 C16  NLC 22 
NLC C10  C10  C 0 1 N N S 5.692  72.624 116.817 0.424  -0.095 -1.796 C10  NLC 23 
NLC O16  O16  O 0 1 N N N 3.939  73.794 112.467 -3.114 1.834  -1.255 O16  NLC 24 
NLC O15  O15  O 0 1 N N N 4.605  73.003 115.954 -0.993 0.026  -1.699 O15  NLC 25 
NLC O40  O40  O 0 1 N N N 4.170  70.604 114.422 -1.929 -0.935 -4.177 O40  NLC 26 
NLC H1   H1   H 0 1 N N N 4.491  75.697 122.318 1.099  0.871  4.198  H1   NLC 27 
NLC HA   HA   H 0 1 N N N 5.820  73.930 123.050 2.777  -0.628 3.764  HA   NLC 28 
NLC H2   H2   H 0 1 N N N 3.312  75.418 120.098 -0.814 0.894  2.606  H2   NLC 29 
NLC H    H    H 0 1 N N N 2.204  73.132 121.649 -0.872 -1.788 3.794  H    NLC 30 
NLC H8C1 1H8C H 0 0 N N N -0.366 75.194 123.182 -2.887 -0.364 6.507  H8C1 NLC 31 
NLC H8C2 2H8C H 0 0 N N N 0.726  73.782 123.583 -3.074 -1.698 5.344  H8C2 NLC 32 
NLC H8C3 3H8C H 0 0 N N N -0.198 73.694 122.149 -1.626 -1.614 6.375  H8C3 NLC 33 
NLC H3   H3   H 0 1 N N N 4.252  72.487 120.399 0.297  -1.796 1.685  H3   NLC 34 
NLC HB   HB   H 0 1 N N N 3.246  72.319 118.292 -1.976 -1.524 1.605  HB   NLC 35 
NLC H4   H4   H 0 1 N N N 4.967  74.644 118.301 0.174  0.870  0.201  H4   NLC 36 
NLC H5   H5   H 0 1 N N N 6.839  73.356 120.474 2.536  -0.622 1.431  H5   NLC 37 
NLC H6C1 1H6C H 0 0 N N N 8.211  75.484 120.135 3.010  0.454  -0.780 H6C1 NLC 38 
NLC H6C2 2H6C H 0 0 N N N 7.144  76.059 118.954 2.437  2.003  -0.118 H6C2 NLC 39 
NLC H6   H6   H 0 1 N N N 8.882  74.962 118.062 4.711  1.759  0.030  H6   NLC 40 
NLC H12  H12  H 0 1 N N N 5.676  70.432 116.840 0.325  -1.798 -3.115 H12  NLC 41 
NLC HD   HD   H 0 1 N N N 8.028  70.216 116.800 2.483  -1.485 -2.411 HD   NLC 42 
NLC H13  H13  H 0 1 N N N 7.371  71.590 114.540 0.838  0.958  -4.327 H13  NLC 43 
NLC HC   HC   H 0 1 N N N 7.495  69.332 115.116 1.450  -0.862 -5.577 HC   NLC 44 
NLC H14  H14  H 0 1 N N N 5.455  71.453 113.040 -1.547 0.973  -4.871 H14  NLC 45 
NLC H15  H15  H 0 1 N N N 5.707  73.609 114.296 -0.847 1.849  -2.652 H15  NLC 46 
NLC H161 1H16 H 0 0 N N N 2.796  72.674 113.810 -3.235 1.922  -3.315 H161 NLC 47 
NLC H162 2H16 H 0 0 N N N 3.110  74.255 114.329 -3.482 0.310  -2.601 H162 NLC 48 
NLC H10  H10  H 0 1 N N N 6.491  73.365 116.583 0.874  0.897  -1.791 H10  NLC 49 
NLC H16  H16  H 0 1 N N N 3.171  74.100 111.998 -4.062 2.012  -1.179 H16  NLC 50 
NLC H40  H40  H 0 1 N N N 4.409  69.718 114.175 -1.763 -1.301 -5.057 H40  NLC 51 
# 
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 
NLC C1  O1   SING N N 1  
NLC C1  C2   SING N N 2  
NLC C1  O5   SING N N 3  
NLC C1  H1   SING N N 4  
NLC O1  HA   SING N N 5  
NLC C2  N    SING N N 6  
NLC C2  C3   SING N N 7  
NLC C2  H2   SING N N 8  
NLC N   C7   SING N N 9  
NLC N   H    SING N N 10 
NLC C7  C8   SING N N 11 
NLC C7  O7   DOUB N N 12 
NLC C8  H8C1 SING N N 13 
NLC C8  H8C2 SING N N 14 
NLC C8  H8C3 SING N N 15 
NLC C3  O3   SING N N 16 
NLC C3  C4   SING N N 17 
NLC C3  H3   SING N N 18 
NLC O3  HB   SING N N 19 
NLC C4  O4   SING N N 20 
NLC C4  C5   SING N N 21 
NLC C4  H4   SING N N 22 
NLC O4  C10  SING N N 23 
NLC C5  C6   SING N N 24 
NLC C5  O5   SING N N 25 
NLC C5  H5   SING N N 26 
NLC C6  O6   SING N N 27 
NLC C6  H6C1 SING N N 28 
NLC C6  H6C2 SING N N 29 
NLC O6  H6   SING N N 30 
NLC C12 O12  SING N N 31 
NLC C12 C13  SING N N 32 
NLC C12 C10  SING N N 33 
NLC C12 H12  SING N N 34 
NLC O12 HD   SING N N 35 
NLC C13 O13  SING N N 36 
NLC C13 C14  SING N N 37 
NLC C13 H13  SING N N 38 
NLC O13 HC   SING N N 39 
NLC C14 C15  SING N N 40 
NLC C14 O40  SING N N 41 
NLC C14 H14  SING N N 42 
NLC C15 C16  SING N N 43 
NLC C15 O15  SING N N 44 
NLC C15 H15  SING N N 45 
NLC C16 O16  SING N N 46 
NLC C16 H161 SING N N 47 
NLC C16 H162 SING N N 48 
NLC C10 O15  SING N N 49 
NLC C10 H10  SING N N 50 
NLC O16 H16  SING N N 51 
NLC O40 H40  SING N N 52 
# 
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 
NLC SMILES           ACDLabs              10.04 O=C(NC2C(O)C(OC1OC(C(O)C(O)C1O)CO)C(OC2O)CO)C                                                                                                                                         
NLC InChI            InChI                1.02b InChI=1/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13+,14+/m1/s1/f/h15H 
NLC InChIKey         InChI                1.02b KFEUJDWYNGMDBV-PZEFTPNJDA                                                                                                                                                             
NLC SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O                                                                                             
NLC SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]1O                                                                                                           
NLC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O                                                                                           
NLC SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)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 
NLC "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose                                                                    
NLC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-3-yl]ethanamide 
# 
