data_UCD
# 
_chem_comp.id                                    UCD 
_chem_comp.name                                  "(4S,5R,6R)-6-((2R,3R,4R,5R,6R)-3-ACETAMIDO-2,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-4-YLOXY)-4,5-DIHYDROXY-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C14 H21 N O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-DEOXY-L-THREO-HEX-4-ENOPYRANOSYLURONIC ACID-(1,3)-N-ACETYL-D-GALACTOSAMINE; UNSATURATED CHONDROITIN DISACCHARIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-04 
_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                        379.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UCD 
_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        2AHG 
_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 
UCD CAA  CAA  C 0 1 N N N 18.992 -82.561 184.591 3.381  3.989  1.183  CAA  UCD 1  
UCD CAP  CAP  C 0 1 N N N 18.558 -81.432 185.528 3.266  2.696  0.418  CAP  UCD 2  
UCD OAB  OAB  O 0 1 N N N 18.742 -81.514 186.743 4.053  2.445  -0.470 OAB  UCD 3  
UCD N2   N2   N 0 1 N N N 17.996 -80.389 184.925 2.288  1.819  0.719  N2   UCD 4  
UCD C2   C2   C 0 1 N N R 17.511 -79.213 185.664 2.176  0.562  -0.025 C2   UCD 5  
UCD C1   C1   C 0 1 N N R 18.085 -77.934 185.049 3.101  -0.486 0.599  C1   UCD 6  
UCD O1   O1   O 0 1 N N N 19.510 -77.957 185.164 4.447  -0.009 0.570  O1   UCD 7  
UCD O5   O5   O 0 1 N N N 17.567 -76.793 185.753 3.015  -1.704 -0.138 O5   UCD 8  
UCD C5   C5   C 0 1 N N R 16.141 -76.682 185.619 1.708  -2.239 0.063  C5   UCD 9  
UCD C6   C6   C 0 1 N N N 15.686 -75.394 186.309 1.632  -3.638 -0.552 C6   UCD 10 
UCD O6   O6   O 0 1 N N N 16.398 -74.284 185.756 2.512  -4.517 0.152  O6   UCD 11 
UCD C4   C4   C 0 1 N N R 15.472 -77.896 186.271 0.670  -1.334 -0.605 C4   UCD 12 
UCD O4   O4   O 0 1 N N N 15.764 -77.910 187.671 0.955  -1.229 -2.001 O4   UCD 13 
UCD C3   C3   C 0 1 N N R 15.982 -79.188 185.627 0.731  0.057  0.037  C3   UCD 14 
UCD O3   O3   O 0 1 N N N 15.510 -80.345 186.335 -0.128 0.951  -0.674 O3   UCD 15 
UCD CAX  CAX  C 0 1 N N R 14.306 -80.880 185.764 -1.412 0.872  -0.052 CAX  UCD 16 
UCD OAM  OAM  O 0 1 N N N 13.208 -80.016 186.107 -1.949 -0.433 -0.234 OAM  UCD 17 
UCD CAR  CAR  C 0 1 N N N 11.963 -80.485 185.807 -3.186 -0.502 0.287  CAR  UCD 18 
UCD CAQ  CAQ  C 0 1 N N N 10.810 -79.482 185.718 -3.668 -1.839 0.677  CAQ  UCD 19 
UCD OAE  OAE  O 0 1 N N N 11.103 -78.268 185.668 -2.878 -2.917 0.504  OAE  UCD 20 
UCD OAC  OAC  O 0 1 N N N 9.643  -79.928 185.704 -4.778 -1.969 1.155  OAC  UCD 21 
UCD CAJ  CAJ  C 0 1 N N N 11.698 -81.838 185.620 -4.012 0.508  0.484  CAJ  UCD 22 
UCD CAS  CAS  C 0 1 N N S 12.809 -82.886 185.731 -3.640 1.929  0.147  CAS  UCD 23 
UCD OAF  OAF  O 0 1 N N N 12.357 -83.984 186.527 -4.693 2.539  -0.602 OAF  UCD 24 
UCD CAU  CAU  C 0 1 N N R 14.046 -82.258 186.376 -2.354 1.902  -0.691 CAU  UCD 25 
UCD OAH  OAH  O 0 1 N N N 15.173 -83.119 186.201 -1.743 3.193  -0.686 OAH  UCD 26 
UCD HAA1 1HAA H 0 0 N N N 18.234 -83.359 184.603 4.224  4.564  0.801  HAA1 UCD 27 
UCD HAA2 2HAA H 0 0 N N N 19.957 -82.967 184.928 2.464  4.566  1.063  HAA2 UCD 28 
UCD HAA3 3HAA H 0 0 N N N 19.096 -82.170 183.568 3.538  3.773  2.240  HAA3 UCD 29 
UCD HN2  HN2  H 0 1 N N N 17.899 -80.404 183.930 1.658  2.020  1.429  HN2  UCD 30 
UCD H2   H2   H 0 1 N N N 17.844 -79.272 186.711 2.461  0.728  -1.064 H2   UCD 31 
UCD H1   H1   H 0 1 N N N 17.800 -77.871 183.988 2.801  -0.665 1.631  H1   UCD 32 
UCD HO1  HO1  H 0 1 N N N 19.898 -77.962 184.297 4.996  -0.696 0.971  HO1  UCD 33 
UCD H5   H5   H 0 1 N N N 15.858 -76.651 184.557 1.502  -2.301 1.131  H5   UCD 34 
UCD H61  1H6  H 0 1 N N N 15.891 -75.462 187.388 0.611  -4.012 -0.478 H61  UCD 35 
UCD H62  2H6  H 0 1 N N N 14.606 -75.254 186.151 1.927  -3.592 -1.600 H62  UCD 36 
UCD HO6  HO6  H 0 1 N N N 16.556 -73.639 186.435 2.434  -5.385 -0.266 HO6  UCD 37 
UCD H4   H4   H 0 1 N N N 14.384 -77.828 186.123 -0.325 -1.757 -0.466 H4   UCD 38 
UCD HO4  HO4  H 0 1 N N N 16.705 -77.913 187.799 0.912  -2.125 -2.363 HO4  UCD 39 
UCD H3   H3   H 0 1 N N N 15.609 -79.212 184.592 0.412  -0.007 1.077  H3   UCD 40 
UCD HAX  HAX  H 0 1 N N N 14.406 -80.956 184.671 -1.314 1.081  1.013  HAX  UCD 41 
UCD HAE  HAE  H 0 1 N N N 10.307 -77.751 185.619 -3.195 -3.794 0.760  HAE  UCD 42 
UCD HAJ  HAJ  H 0 1 N N N 10.691 -82.155 185.393 -4.988 0.310  0.901  HAJ  UCD 43 
UCD HAS  HAS  H 0 1 N N N 13.068 -83.249 184.725 -3.468 2.492  1.065  HAS  UCD 44 
UCD HAF  HAF  H 0 1 N N N 12.257 -84.753 185.979 -5.483 2.516  -0.044 HAF  UCD 45 
UCD HAU  HAU  H 0 1 N N N 13.875 -82.130 187.455 -2.585 1.605  -1.714 HAU  UCD 46 
UCD HAH  HAH  H 0 1 N N N 15.286 -83.310 185.277 -2.385 3.808  -1.068 HAH  UCD 47 
# 
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 
UCD CAA CAP  SING N N 1  
UCD CAA HAA1 SING N N 2  
UCD CAA HAA2 SING N N 3  
UCD CAA HAA3 SING N N 4  
UCD CAP OAB  DOUB N N 5  
UCD CAP N2   SING N N 6  
UCD N2  C2   SING N N 7  
UCD N2  HN2  SING N N 8  
UCD C2  C1   SING N N 9  
UCD C2  C3   SING N N 10 
UCD C2  H2   SING N N 11 
UCD C1  O1   SING N N 12 
UCD C1  O5   SING N N 13 
UCD C1  H1   SING N N 14 
UCD O1  HO1  SING N N 15 
UCD O5  C5   SING N N 16 
UCD C5  C6   SING N N 17 
UCD C5  C4   SING N N 18 
UCD C5  H5   SING N N 19 
UCD C6  O6   SING N N 20 
UCD C6  H61  SING N N 21 
UCD C6  H62  SING N N 22 
UCD O6  HO6  SING N N 23 
UCD C4  O4   SING N N 24 
UCD C4  C3   SING N N 25 
UCD C4  H4   SING N N 26 
UCD O4  HO4  SING N N 27 
UCD C3  O3   SING N N 28 
UCD C3  H3   SING N N 29 
UCD O3  CAX  SING N N 30 
UCD CAX OAM  SING N N 31 
UCD CAX CAU  SING N N 32 
UCD CAX HAX  SING N N 33 
UCD OAM CAR  SING N N 34 
UCD CAR CAQ  SING N N 35 
UCD CAR CAJ  DOUB N N 36 
UCD CAQ OAE  SING N N 37 
UCD CAQ OAC  DOUB N N 38 
UCD OAE HAE  SING N N 39 
UCD CAJ CAS  SING N N 40 
UCD CAJ HAJ  SING N N 41 
UCD CAS OAF  SING N N 42 
UCD CAS CAU  SING N N 43 
UCD CAS HAS  SING N N 44 
UCD OAF HAF  SING N N 45 
UCD CAU OAH  SING N N 46 
UCD CAU HAU  SING N N 47 
UCD OAH HAH  SING N N 48 
# 
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 
UCD SMILES           ACDLabs              10.04 O=C(O)C=2OC(OC1C(O)C(OC(O)C1NC(=O)C)CO)C(O)C(O)C=2                                                                                                                                                 
UCD InChI            InChI                1.02b InChI=1/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1/f/h15,21H 
UCD InChIKey         InChI                1.02b DLGJWSVWTWEWBJ-FGENSAHRDZ                                                                                                                                                                          
UCD SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O                                                                                                                  
UCD SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O[CH]2OC(=C[CH](O)[CH]2O)C(O)=O                                                                                                                            
UCD 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)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O                                                                                                                
UCD SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C=C(O2)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 
UCD "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose                                              
UCD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid" 
# 
