data_CBS
# 
_chem_comp.id                                    CBS 
_chem_comp.name                                  DI(N-ACETYL-D-GLUCOSAMINE) 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C16 H28 N2 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        424.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBS 
_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        1C7T,1C7S 
_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 
CBS C1A  AC1  C 0 1 N N S 27.009 43.016 20.446 -0.074 0.068  -1.561 C1A  CBS 1  
CBS C2A  AC2  C 0 1 N N R 26.666 44.478 20.450 0.271  -0.501 -2.938 C2A  CBS 2  
CBS C3A  AC3  C 0 1 N N R 25.196 44.813 20.445 -0.565 0.217  -4.001 C3A  CBS 3  
CBS C4A  AC4  C 0 1 N N S 24.392 43.501 20.574 -2.044 0.118  -3.609 C4A  CBS 4  
CBS C5A  AC5  C 0 1 N N R 24.956 42.679 21.720 -2.216 0.640  -2.181 C5A  CBS 5  
CBS C6A  AC6  C 0 1 N N N 24.175 41.377 21.908 -3.695 0.576  -1.792 C6A  CBS 6  
CBS C7A  AC7  C 0 1 N N N 28.057 46.196 21.521 2.595  -1.230 -2.857 C7A  CBS 7  
CBS C8A  AC8  C 0 1 N N N 28.633 46.757 22.777 4.060  -1.014 -3.137 C8A  CBS 8  
CBS N2A  AN2  N 0 1 N N N 27.292 45.104 21.668 1.695  -0.291 -3.211 N2A  CBS 9  
CBS O1A  AO1  O 0 1 N N N 26.806 42.544 19.135 0.725  -0.573 -0.566 O1A  CBS 10 
CBS O3A  AO3  O 0 1 N N N 24.866 45.425 19.195 -0.365 -0.401 -5.274 O3A  CBS 11 
CBS O4A  AO4  O 0 1 N N N 23.002 43.793 20.852 -2.832 0.905  -4.504 O4A  CBS 12 
CBS O5A  AO5  O 0 1 N N N 26.291 42.267 21.420 -1.454 -0.159 -1.279 O5A  CBS 13 
CBS O6A  AO6  O 0 1 N N N 24.697 40.715 23.033 -3.860 1.069  -0.461 O6A  CBS 14 
CBS O7A  AO7  O 0 1 N N N 28.277 46.651 20.484 2.226  -2.249 -2.312 O7A  CBS 15 
CBS C1B  BC1  C 0 1 N N R 27.672 39.140 16.953 1.223  0.496  3.380  C1B  CBS 16 
CBS C2B  BC2  C 0 1 N N R 26.347 39.110 17.692 -0.119 -0.166 3.065  C2B  CBS 17 
CBS C3B  BC3  C 0 1 N N R 25.933 40.510 18.138 -0.019 -0.886 1.716  C3B  CBS 18 
CBS C4B  BC4  C 0 1 N N S 27.078 41.134 18.962 0.481  0.110  0.664  C4B  CBS 19 
CBS C5B  BC5  C 0 1 N N R 28.409 41.036 18.204 1.779  0.751  1.160  C5B  CBS 20 
CBS C6B  BC6  C 0 1 N N N 29.639 41.408 19.056 2.301  1.724  0.101  C6B  CBS 21 
CBS C7B  BC7  C 0 1 N N N 24.594 37.419 17.270 -1.152 -0.744 5.195  C7B  CBS 22 
CBS C8B  BC8  C 0 1 N N N 23.526 36.972 16.355 -1.488 -1.740 6.275  C8B  CBS 23 
CBS N2B  BN2  N 0 1 N N N 25.276 38.535 16.838 -0.446 -1.134 4.115  N2B  CBS 24 
CBS O1B  BO1  O 0 1 N Y N 28.153 37.917 16.432 1.147  1.145  4.650  O1B  CBS 25 
CBS O3B  BO3  O 0 1 N N N 24.764 40.369 18.920 -1.304 -1.382 1.334  O3B  CBS 26 
CBS O5B  BO5  O 0 1 N N N 28.647 39.687 17.878 1.535  1.458  2.374  O5B  CBS 27 
CBS O6B  BO6  O 0 1 N N N 30.783 41.410 18.189 3.564  2.247  0.516  O6B  CBS 28 
CBS O7B  BO7  O 0 1 N N N 24.849 36.853 18.252 -1.516 0.407  5.298  O7B  CBS 29 
CBS H1A  AH1  H 0 1 N N N 28.075 42.879 20.742 0.125  1.139  -1.551 H1A  CBS 30 
CBS H2A  AH2  H 0 1 N N N 27.062 44.880 19.488 0.050  -1.568 -2.959 H2A  CBS 31 
CBS H3A  AH3  H 0 1 N N N 24.956 45.502 21.287 -0.270 1.265  -4.054 H3A  CBS 32 
CBS H4A  AH4  H 0 1 N N N 24.467 42.934 19.616 -2.366 -0.921 -3.658 H4A  CBS 33 
CBS H5A  AH5  H 0 1 N N N 24.899 43.324 22.627 -1.873 1.673  -2.128 H5A  CBS 34 
CBS H61A AH61 H 0 0 N N N 23.074 41.540 21.976 -4.278 1.187  -2.481 H61A CBS 35 
CBS H62A AH62 H 0 0 N N N 24.174 40.738 20.993 -4.039 -0.456 -1.842 H62A CBS 36 
CBS H81A AH81 H 0 0 N N N 29.268 47.664 22.654 4.628  -1.874 -2.782 H81A CBS 37 
CBS H82A AH82 H 0 0 N N N 27.818 46.959 23.511 4.211  -0.897 -4.211 H82A CBS 38 
CBS H83A AH83 H 0 0 N N N 29.199 45.966 23.321 4.400  -0.116 -2.622 H83A CBS 39 
CBS HN2A AHN2 H 0 0 N N N 27.194 44.776 22.628 1.991  0.522  -3.647 HN2A CBS 40 
CBS HO3A AHO3 H 0 0 N N N 23.939 45.636 19.191 -0.919 0.074  -5.907 HO3A CBS 41 
CBS HO4A AHO4 H 0 0 N N N 22.507 42.985 20.931 -3.751 0.820  -4.217 HO4A CBS 42 
CBS HO6A AHO6 H 0 0 N N N 24.212 39.906 23.149 -4.803 1.012  -0.257 HO6A CBS 43 
CBS H1B  BH1  H 0 1 N N N 27.503 39.754 16.038 2.004  -0.263 3.408  H1B  CBS 44 
CBS H2B  BH2  H 0 1 N N N 26.486 38.466 18.592 -0.898 0.594  3.016  H2B  CBS 45 
CBS H3B  BH3  H 0 1 N N N 25.729 41.178 17.269 0.682  -1.716 1.798  H3B  CBS 46 
CBS H4B  BH4  H 0 1 N N N 27.145 40.592 19.934 -0.271 0.883  0.509  H4B  CBS 47 
CBS H5B  BH5  H 0 1 N N N 28.303 41.730 17.337 2.522  -0.025 1.337  H5B  CBS 48 
CBS H61B BH61 H 0 0 N N N 29.510 42.368 19.607 2.419  1.199  -0.846 H61B CBS 49 
CBS H62B BH62 H 0 0 N N N 29.768 40.745 19.943 1.591  2.542  -0.022 H62B CBS 50 
CBS H81B BH81 H 0 0 N N N 22.973 36.068 16.704 -2.058 -1.245 7.061  H81B CBS 51 
CBS H82B BH82 H 0 0 N N N 22.816 37.806 16.145 -2.081 -2.550 5.851  H82B CBS 52 
CBS H83B BH83 H 0 0 N N N 23.933 36.808 15.330 -0.567 -2.146 6.694  H83B CBS 53 
CBS HN2B BHN2 H 0 0 N N N 25.002 38.916 15.932 -0.154 -2.055 4.033  HN2B CBS 54 
CBS HO1B BHO1 H 0 0 N N N 28.982 37.935 15.969 2.011  1.549  4.810  HO1B CBS 55 
CBS HO3B BHO3 H 0 0 N N N 24.506 41.240 19.197 -1.580 -2.003 2.022  HO3B CBS 56 
CBS HO6B BHO6 H 0 0 N N N 31.540 41.639 18.714 3.857  2.854  -0.177 HO6B CBS 57 
# 
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 
CBS C1A C2A  SING N N 1  
CBS C1A O1A  SING N N 2  
CBS C1A O5A  SING N N 3  
CBS C1A H1A  SING N N 4  
CBS C2A C3A  SING N N 5  
CBS C2A N2A  SING N N 6  
CBS C2A H2A  SING N N 7  
CBS C3A C4A  SING N N 8  
CBS C3A O3A  SING N N 9  
CBS C3A H3A  SING N N 10 
CBS C4A C5A  SING N N 11 
CBS C4A O4A  SING N N 12 
CBS C4A H4A  SING N N 13 
CBS C5A C6A  SING N N 14 
CBS C5A O5A  SING N N 15 
CBS C5A H5A  SING N N 16 
CBS C6A O6A  SING N N 17 
CBS C6A H61A SING N N 18 
CBS C6A H62A SING N N 19 
CBS C7A C8A  SING N N 20 
CBS C7A N2A  SING N N 21 
CBS C7A O7A  DOUB N N 22 
CBS C8A H81A SING N N 23 
CBS C8A H82A SING N N 24 
CBS C8A H83A SING N N 25 
CBS N2A HN2A SING N N 26 
CBS O1A C4B  SING N N 27 
CBS O3A HO3A SING N N 28 
CBS O4A HO4A SING N N 29 
CBS O6A HO6A SING N N 30 
CBS C1B C2B  SING N N 31 
CBS C1B O1B  SING N N 32 
CBS C1B O5B  SING N N 33 
CBS C1B H1B  SING N N 34 
CBS C2B C3B  SING N N 35 
CBS C2B N2B  SING N N 36 
CBS C2B H2B  SING N N 37 
CBS C3B C4B  SING N N 38 
CBS C3B O3B  SING N N 39 
CBS C3B H3B  SING N N 40 
CBS C4B C5B  SING N N 41 
CBS C4B H4B  SING N N 42 
CBS C5B C6B  SING N N 43 
CBS C5B O5B  SING N N 44 
CBS C5B H5B  SING N N 45 
CBS C6B O6B  SING N N 46 
CBS C6B H61B SING N N 47 
CBS C6B H62B SING N N 48 
CBS C7B C8B  SING N N 49 
CBS C7B N2B  SING N N 50 
CBS C7B O7B  DOUB N N 51 
CBS C8B H81B SING N N 52 
CBS C8B H82B SING N N 53 
CBS C8B H83B SING N N 54 
CBS N2B HN2B SING N N 55 
CBS O1B HO1B SING N N 56 
CBS O3B HO3B SING N N 57 
CBS O6B HO6B SING N N 58 
# 
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 
CBS SMILES           ACDLabs              10.04 O=C(NC2C(O)C(OC1OC(C(O)C(O)C1NC(=O)C)CO)C(OC2O)CO)C 
CBS InChI            InChI                1.02b 
InChI=1/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1/f/h17-18H 
CBS InChIKey         InChI                1.02b CDOJPCSDOXYJJF-TUGVMSSYDY 
CBS 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]2NC(C)=O)[C@@H]1O 
CBS 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]2NC(C)=O)[CH]1O 
CBS 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)NC(=O)C)O 
CBS SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)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 
CBS "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose                                                     
CBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 
# 
