data_SLB
# 
_chem_comp.id                                    SLB 
_chem_comp.name                                  "5-N-ACETYL-BETA-D-NEURAMINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C11 H19 N O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "BETA-SIALIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-04-20 
_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                        309.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SLB 
_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        1FV3 
_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 
SLB C1   C1   C 0 1 N N N -1.415 -7.615  1.240  -2.642 0.326  -2.184 C1   SLB 1  
SLB C2   C2   C 0 1 N N S -1.067 -8.092  -0.114 -1.824 -0.192 -1.030 C2   SLB 2  
SLB C3   C3   C 0 1 N N N -2.182 -8.825  -0.826 -2.520 0.158  0.286  C3   SLB 3  
SLB C4   C4   C 0 1 N N S -1.609 -9.506  -2.067 -1.696 -0.402 1.451  C4   SLB 4  
SLB C5   C5   C 0 1 N N R -0.446 -10.456 -1.717 -0.255 0.102  1.320  C5   SLB 5  
SLB C6   C6   C 0 1 N N R 0.586  -9.652  -0.934 0.270  -0.243 -0.075 C6   SLB 6  
SLB C7   C7   C 0 1 N N R 1.646  -10.569 -0.369 1.720  0.229  -0.204 C7   SLB 7  
SLB C8   C8   C 0 1 N N R 2.799  -9.681  0.086  2.249  -0.124 -1.596 C8   SLB 8  
SLB C9   C9   C 0 1 N N N 2.748  -9.247  1.538  3.699  0.347  -1.725 C9   SLB 9  
SLB C10  C10  C 0 1 N N N -0.144 -12.346 -3.027 0.737  0.029  3.544  C10  SLB 10 
SLB C11  C11  C 0 1 N N N -0.667 -12.723 -4.375 1.600  -0.634 4.586  C11  SLB 11 
SLB N5   N5   N 0 1 N N N 0.307  -11.137 -2.796 0.583  -0.542 2.333  N5   SLB 12 
SLB O1A  O1A  O 0 1 N N N -2.463 -7.036  1.439  -2.164 1.128  -2.952 O1A  SLB 13 
SLB O1B  O1B  O 0 1 N N N -0.586 -7.784  2.116  -3.903 -0.100 -2.359 O1B  SLB 14 
SLB O2   O2   O 0 1 N N N -0.749 -6.907  -0.831 -1.699 -1.612 -1.138 O2   SLB 15 
SLB O4   O4   O 0 1 N N N -2.727 -10.133 -2.633 -2.249 0.043  2.691  O4   SLB 16 
SLB O6   O6   O 0 1 N N N 0.035  -8.939  0.151  -0.527 0.401  -1.065 O6   SLB 17 
SLB O7   O7   O 0 1 N N N 1.117  -11.343 0.691  1.779  1.644  -0.018 O7   SLB 18 
SLB O8   O8   O 0 1 N N N 4.064  -10.298 -0.003 2.190  -1.539 -1.782 O8   SLB 19 
SLB O9   O9   O 0 1 N N N 1.868  -8.157  1.696  4.193  0.017  -3.025 O9   SLB 20 
SLB O10  O10  O 0 1 N N N -0.268 -13.103 -2.100 0.181  1.077  3.794  O10  SLB 21 
SLB H31  1H3  H 0 1 N N N -2.717 -9.538  -0.157 -3.517 -0.281 0.299  H31  SLB 22 
SLB H32  2H3  H 0 1 N N N -3.044 -8.160  -1.064 -2.596 1.241  0.380  H32  SLB 23 
SLB H4   H4   H 0 1 N N N -1.132 -8.803  -2.790 -1.707 -1.491 1.416  H4   SLB 24 
SLB H5   H5   H 0 1 N N N -0.967 -11.283 -1.182 -0.232 1.182  1.461  H5   SLB 25 
SLB H6   H6   H 0 1 N N N 1.010  -8.923  -1.663 0.227  -1.322 -0.219 H6   SLB 26 
SLB H7   H7   H 0 1 N N N 2.007  -11.296 -1.132 2.331  -0.262 0.552  H7   SLB 27 
SLB H8   H8   H 0 1 N N N 2.673  -8.821  -0.612 1.638  0.367  -2.352 H8   SLB 28 
SLB H91  1H9  H 0 1 N N N 2.485  -10.093 2.214  3.743  1.427  -1.583 H91  SLB 29 
SLB H92  2H9  H 0 1 N N N 3.763  -9.021  1.939  4.310  -0.144 -0.969 H92  SLB 30 
SLB H111 1H11 H 0 0 N N N -1.050 -13.751 -4.571 1.603  -0.029 5.493  H111 SLB 31 
SLB H112 2H11 H 0 0 N N N -1.464 -11.995 -4.654 1.202  -1.623 4.811  H112 SLB 32 
SLB H113 3H11 H 0 0 N N N 0.121  -12.496 -5.129 2.618  -0.728 4.209  H113 SLB 33 
SLB HN5  HN5  H 0 1 N N N 1.092  -10.792 -3.348 1.028  -1.381 2.133  HN5  SLB 34 
SLB HOB1 1HOB H 0 0 N N N -0.809 -7.477  2.986  -4.428 0.233  -3.099 HOB1 SLB 35 
SLB HO2  HO2  H 0 1 N N N -0.525 -7.213  -1.701 -1.256 -1.791 -1.979 HO2  SLB 36 
SLB HO4  HO4  H 0 1 N N N -2.370 -10.556 -3.405 -3.154 -0.295 2.731  HO4  SLB 37 
SLB HO7  HO7  H 0 1 N N N 1.783  -11.919 1.046  1.226  2.040  -0.705 HO7  SLB 38 
SLB HO8  HO8  H 0 1 N N N 4.782  -9.744  0.280  2.743  -1.935 -1.094 HO8  SLB 39 
SLB HO9  HO9  H 0 1 N N N 1.836  -7.885  2.605  5.106  0.331  -3.065 HO9  SLB 40 
# 
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 
SLB C1  C2   SING N N 1  
SLB C1  O1A  DOUB N N 2  
SLB C1  O1B  SING N N 3  
SLB C2  C3   SING N N 4  
SLB C2  O2   SING N N 5  
SLB C2  O6   SING N N 6  
SLB C3  C4   SING N N 7  
SLB C3  H31  SING N N 8  
SLB C3  H32  SING N N 9  
SLB C4  C5   SING N N 10 
SLB C4  O4   SING N N 11 
SLB C4  H4   SING N N 12 
SLB C5  C6   SING N N 13 
SLB C5  N5   SING N N 14 
SLB C5  H5   SING N N 15 
SLB C6  C7   SING N N 16 
SLB C6  O6   SING N N 17 
SLB C6  H6   SING N N 18 
SLB C7  C8   SING N N 19 
SLB C7  O7   SING N N 20 
SLB C7  H7   SING N N 21 
SLB C8  C9   SING N N 22 
SLB C8  O8   SING N N 23 
SLB C8  H8   SING N N 24 
SLB C9  O9   SING N N 25 
SLB C9  H91  SING N N 26 
SLB C9  H92  SING N N 27 
SLB C10 C11  SING N N 28 
SLB C10 N5   SING N N 29 
SLB C10 O10  DOUB N N 30 
SLB C11 H111 SING N N 31 
SLB C11 H112 SING N N 32 
SLB C11 H113 SING N N 33 
SLB N5  HN5  SING N N 34 
SLB O1B HOB1 SING N N 35 
SLB O2  HO2  SING N N 36 
SLB O4  HO4  SING N N 37 
SLB O7  HO7  SING N N 38 
SLB O8  HO8  SING N N 39 
SLB O9  HO9  SING N N 40 
# 
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 
SLB SMILES           ACDLabs              10.04 O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1                                                                                                                     
SLB InChI            InChI                1.02b InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1/f/h12,18H 
SLB InChIKey         InChI                1.02b SQVRNKJHWKZAKO-JZKZTIRZDK                                                                                                                                     
SLB SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O                                                                                              
SLB SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O                                                                                                      
SLB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O                                                                                             
SLB SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=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 
SLB "SYSTEMATIC NAME" ACDLabs              10.04 "5-(acetylamino)-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid"                    
SLB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid" 
# 
