data_NGC
# 
_chem_comp.id                                    NGC 
_chem_comp.name                                  "3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C11 H19 N O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-glycoylneuramic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-25 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        325.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NGC 
_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        3DWP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
NGC O8   O8   O 0 1 N N N -41.457 -12.653 2.096  3.805  3.745  -0.103 O8   NGC 1  
NGC C8   C8   C 0 1 N N N -40.567 -12.828 0.988  2.412  3.444  -0.215 C8   NGC 2  
NGC C7   C7   C 0 1 N N R -39.311 -11.953 1.138  2.191  1.952  0.040  C7   NGC 3  
NGC O7   O7   O 0 1 N N N -39.673 -10.579 1.343  2.537  1.643  1.391  O7   NGC 4  
NGC C6   C6   C 0 1 N N R -38.400 -12.424 2.279  0.720  1.606  -0.202 C6   NGC 5  
NGC O6   O6   O 0 1 N N N -37.657 -13.572 1.839  0.374  1.915  -1.554 O6   NGC 6  
NGC C5   C5   C 0 1 N N R -37.421 -11.306 2.679  0.498  0.114  0.053  C5   NGC 7  
NGC O5   O5   O 0 1 N N N -36.585 -11.103 1.502  1.402  -0.646 -0.752 O5   NGC 8  
NGC C1   C1   C 0 1 N N R -35.619 -10.021 1.556  1.296  -2.060 -0.571 C1   NGC 9  
NGC C9   C9   C 0 1 N N N -36.251 -8.606  1.462  1.557  -2.403 0.873  C9   NGC 10 
NGC O9B  O9B  O 0 1 N N N -37.435 -8.514  1.067  0.714  -1.976 1.827  O9B  NGC 11 
NGC O9A  O9A  O 0 1 N N N -35.526 -7.642  1.767  2.524  -3.062 1.173  O9A  NGC 12 
NGC O1   O1   O 0 1 N N N -34.788 -10.203 0.414  2.257  -2.719 -1.398 O1   NGC 13 
NGC C2   C2   C 0 1 N N N -34.714 -10.144 2.809  -0.112 -2.519 -0.959 C2   NGC 14 
NGC C3   C3   C 0 1 N N S -35.535 -10.358 4.089  -1.138 -1.763 -0.109 C3   NGC 15 
NGC O3   O3   O 0 1 N N N -34.637 -10.593 5.176  -2.458 -2.132 -0.515 O3   NGC 16 
NGC C4   C4   C 0 1 N N R -36.557 -11.515 3.952  -0.942 -0.258 -0.310 C4   NGC 17 
NGC N4   N4   N 0 1 N N N -37.410 -11.590 5.168  -1.869 0.477  0.555  N4   NGC 18 
NGC C10  C10  C 0 1 N N N -37.472 -12.652 5.991  -3.127 0.723  0.138  C10  NGC 19 
NGC O10  O10  O 0 1 N N N -36.840 -13.704 5.856  -3.491 0.337  -0.952 O10  NGC 20 
NGC C11  C11  C 0 1 N N N -38.415 -12.480 7.181  -4.081 1.478  1.027  C11  NGC 21 
NGC O11  O11  O 0 1 N N N -38.778 -11.102 7.347  -5.342 1.611  0.368  O11  NGC 22 
NGC HO8  HO8  H 0 1 N N N -40.956 -12.614 2.902  4.019  4.676  -0.253 HO8  NGC 23 
NGC H8   H8   H 0 1 N N N -40.262 -13.884 0.940  1.855  4.025  0.520  H8   NGC 24 
NGC H8A  H8A  H 0 1 N N N -41.092 -12.530 0.069  2.065  3.697  -1.217 H8A  NGC 25 
NGC H7   H7   H 0 1 N N N -38.746 -12.050 0.199  2.816  1.371  -0.637 H7   NGC 26 
NGC HO7  HO7  H 0 1 N N N -39.753 -10.408 2.274  2.018  2.125  2.050  HO7  NGC 27 
NGC H6   H6   H 0 1 N N N -39.018 -12.683 3.151  0.094  2.187  0.475  H6   NGC 28 
NGC HO6  HO6  H 0 1 N N N -37.493 -13.505 0.906  0.892  1.433  -2.212 HO6  NGC 29 
NGC H5   H5   H 0 1 N N N -38.019 -10.432 2.978  0.676  -0.105 1.106  H5   NGC 30 
NGC HO9B HO9B H 0 0 N N N -37.689 -7.599  1.038  0.923  -2.221 2.739  HO9B NGC 31 
NGC HO1  HO1  H 0 1 N N N -35.327 -10.244 -0.367 3.174  -2.475 -1.208 HO1  NGC 32 
NGC H2   H2   H 0 1 N N N -34.041 -11.004 2.674  -0.286 -2.308 -2.014 H2   NGC 33 
NGC H2A  H2A  H 0 1 N N N -34.150 -9.206  2.917  -0.208 -3.590 -0.780 H2A  NGC 34 
NGC H3   H3   H 0 1 N N N -36.127 -9.451  4.279  -0.997 -2.014 0.942  H3   NGC 35 
NGC HO3  HO3  H 0 1 N N N -33.747 -10.645 4.847  -2.650 -3.075 -0.421 HO3  NGC 36 
NGC H4   H4   H 0 1 N N N -36.017 -12.468 3.853  -1.133 -0.001 -1.352 H4   NGC 37 
NGC HN4  HN4  H 0 1 N N N -37.976 -10.796 5.389  -1.578 0.785  1.427  HN4  NGC 38 
NGC H11  H11  H 0 1 N N N -39.325 -13.072 7.006  -4.215 0.933  1.962  H11  NGC 39 
NGC H11A H11A H 0 0 N N N -37.902 -12.823 8.092  -3.675 2.467  1.238  H11A NGC 40 
NGC HO11 HO11 H 0 0 N N N -38.858 -10.905 8.273  -6.007 2.088  0.884  HO11 NGC 41 
# 
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 
NGC O8  C8   SING N N 1  
NGC C8  C7   SING N N 2  
NGC C7  O7   SING N N 3  
NGC C7  C6   SING N N 4  
NGC C6  O6   SING N N 5  
NGC C6  C5   SING N N 6  
NGC C5  O5   SING N N 7  
NGC C5  C4   SING N N 8  
NGC O5  C1   SING N N 9  
NGC C1  C9   SING N N 10 
NGC C1  O1   SING N N 11 
NGC C1  C2   SING N N 12 
NGC C9  O9B  SING N N 13 
NGC C9  O9A  DOUB N N 14 
NGC C2  C3   SING N N 15 
NGC C3  O3   SING N N 16 
NGC C3  C4   SING N N 17 
NGC C4  N4   SING N N 18 
NGC N4  C10  SING N N 19 
NGC C10 O10  DOUB N N 20 
NGC C10 C11  SING N N 21 
NGC C11 O11  SING N N 22 
NGC O8  HO8  SING N N 23 
NGC C8  H8   SING N N 24 
NGC C8  H8A  SING N N 25 
NGC C7  H7   SING N N 26 
NGC O7  HO7  SING N N 27 
NGC C6  H6   SING N N 28 
NGC O6  HO6  SING N N 29 
NGC C5  H5   SING N N 30 
NGC O9B HO9B SING N N 31 
NGC O1  HO1  SING N N 32 
NGC C2  H2   SING N N 33 
NGC C2  H2A  SING N N 34 
NGC C3  H3   SING N N 35 
NGC O3  HO3  SING N N 36 
NGC C4  H4   SING N N 37 
NGC N4  HN4  SING N N 38 
NGC C11 H11  SING N N 39 
NGC C11 H11A SING N N 40 
NGC O11 HO11 SING N N 41 
# 
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 
NGC SMILES           ACDLabs              10.04 O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)CO)C(O)C1                                                                                                                        
NGC InChI            InChI                1.02b InChI=1/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11+/m0/s1/f/h12,19H 
NGC InChIKey         InChI                1.02b FDJKUWYYUZCUJX-ZAHMMGMKDS                                                                                                                                         
NGC SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O                                                                                                
NGC SMILES           CACTVS               3.341 OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)=O                                                                                                         
NGC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O                                                                                             
NGC SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)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 
NGC "SYSTEMATIC NAME" ACDLabs              10.04 "3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid"                         
NGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S,5R,6R)-2,4-dihydroxy-5-(2-hydroxyethanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid" 
# 
