data_UDC
# 
_chem_comp.id                                    UDC 
_chem_comp.name                                  "(2S,3S)-2-((2S,3R,4S,5R)-5-ETHANAMIDO-3-HYDROXY-2-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-4-YLOXY)-3,4-DIHYDROXY-2-METHYLBUTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H23 N O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-31 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        337.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UDC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
UDC C1   C1   C 0 1 N N N 4.298 -0.224 -4.483 -2.364 1.665  -0.501 C1   UDC 1  
UDC C2   C2   C 0 1 N N S 3.513 -0.407 -3.176 -0.984 1.412  0.112  C2   UDC 2  
UDC N2   N2   N 0 1 N N N 4.407 -0.231 -1.984 0.020  2.206  -0.600 N2   UDC 3  
UDC C7   C7   C 0 1 N N N 4.804 0.967  -1.587 0.241  3.487  -0.246 C7   UDC 4  
UDC C8   C8   C 0 1 N N N 5.682 1.021  -0.327 1.274  4.304  -0.979 C8   UDC 5  
UDC O7   O7   O 0 1 N N N 4.501 2.015  -2.141 -0.391 3.983  0.662  O7   UDC 6  
UDC O5   O5   O 0 1 N N N 3.365 -0.350 -5.618 -3.333 0.846  0.157  O5   UDC 7  
UDC C5   C5   C 0 1 N N R 2.766 -1.675 -5.701 -3.092 -0.557 0.034  C5   UDC 8  
UDC C6   C6   C 0 1 N N N 2.020 -1.761 -7.021 -4.202 -1.330 0.749  C6   UDC 9  
UDC O6   O6   O 0 1 N N N 0.770 -1.167 -6.838 -5.446 -1.101 0.085  O6   UDC 10 
UDC C4   C4   C 0 1 N N S 1.909 -1.887 -4.412 -1.741 -0.899 0.668  C4   UDC 11 
UDC O4   O4   O 0 1 N N N 1.296 -3.177 -4.479 -1.471 -2.292 0.495  O4   UDC 12 
UDC C3   C3   C 0 1 N N R 2.820 -1.772 -3.160 -0.643 -0.076 -0.013 C3   UDC 13 
UDC O3   O3   O 0 1 N N N 2.124 -1.866 -1.927 0.611  -0.334 0.621  O3   UDC 14 
UDC CBN  CBN  C 0 1 N N S 2.307 -3.066 -1.070 1.618  -0.831 -0.262 CBN  UDC 15 
UDC CBO  CBO  C 0 1 N N N 1.069 -3.172 -0.152 1.163  -2.139 -0.857 CBO  UDC 16 
UDC OBQ  OBQ  O 0 1 N N N 0.370 -4.211 -0.207 1.240  -2.320 -2.049 OBQ  UDC 17 
UDC OBP  OBP  O 0 1 N N N 0.849 -2.174 0.568  0.673  -3.103 -0.062 OBP  UDC 18 
UDC CBR  CBR  C 0 1 N N N 2.405 -4.348 -1.918 1.858  0.182  -1.383 CBR  UDC 19 
UDC CBS  CBS  C 0 1 N N S 3.478 -2.877 -0.065 2.917  -1.049 0.516  CBS  UDC 20 
UDC OBT  OBT  O 0 1 N N N 3.728 -4.091 0.454  3.924  -1.546 -0.368 OBT  UDC 21 
UDC CBU  CBU  C 0 1 N N N 4.798 -2.565 -0.628 3.378  0.279  1.120  CBU  UDC 22 
UDC OBV  OBV  O 0 1 N N N 5.559 -3.740 -0.582 4.526  0.055  1.942  OBV  UDC 23 
UDC H11  1H1  H 0 1 N N N 5.079 -0.995 -4.558 -2.631 2.714  -0.376 H11  UDC 24 
UDC H12  2H1  H 0 1 N N N 4.773 0.768  -4.498 -2.342 1.419  -1.562 H12  UDC 25 
UDC H2   H2   H 0 1 N N N 2.737 0.370  -3.121 -0.995 1.696  1.164  H2   UDC 26 
UDC HN2  HN2  H 0 1 N N N 4.710 -1.038 -1.478 0.526  1.809  -1.327 HN2  UDC 27 
UDC H81  1H8  H 0 1 N N N 6.743 1.034  -0.619 1.736  3.694  -1.755 H81  UDC 28 
UDC H82  2H8  H 0 1 N N N 5.448 1.932  0.244  0.796  5.171  -1.434 H82  UDC 29 
UDC H83  3H8  H 0 1 N N N 5.484 0.136  0.296  2.039  4.637  -0.277 H83  UDC 30 
UDC H5   H5   H 0 1 N N N 3.491 -2.502 -5.716 -3.079 -0.832 -1.021 H5   UDC 31 
UDC H61  1H6  H 0 1 N N N 2.579 -1.231 -7.807 -3.972 -2.396 0.732  H61  UDC 32 
UDC H62  2H6  H 0 1 N N N 1.907 -2.810 -7.332 -4.273 -0.991 1.783  H62  UDC 33 
UDC HO6  HO6  H 0 1 N N N 0.616 -1.032 -5.910 -6.196 -1.561 0.486  HO6  UDC 34 
UDC H4   H4   H 0 1 N N N 1.125 -1.119 -4.339 -1.768 -0.663 1.732  H4   UDC 35 
UDC HO4  HO4  H 0 1 N N N 1.160 -3.417 -5.388 -2.077 -2.872 0.975  HO4  UDC 36 
UDC H3   H3   H 0 1 N N N 3.522 -2.617 -3.219 -0.584 -0.349 -1.067 H3   UDC 37 
UDC HOBP HOBP H 0 0 N N N 0.060 -2.318 1.078  0.472  -3.954 -0.477 HOBP UDC 38 
UDC HBR1 1HBR H 0 0 N N N 2.428 -4.082 -2.985 2.187  1.128  -0.953 HBR1 UDC 39 
UDC HBR2 2HBR H 0 0 N N N 3.325 -4.891 -1.656 2.626  -0.197 -2.057 HBR2 UDC 40 
UDC HBR3 3HBR H 0 0 N N N 1.532 -4.987 -1.719 0.933  0.338  -1.937 HBR3 UDC 41 
UDC HBS  HBS  H 0 1 N N N 3.143 -2.056 0.585  2.746  -1.771 1.314  HBS  UDC 42 
UDC HOBT HOBT H 0 0 N N N 3.787 -4.730 -0.247 4.128  -0.953 -1.104 HOBT UDC 43 
UDC HBU1 1HBU H 0 0 N N N 4.696 -2.219 -1.667 3.635  0.973  0.319  HBU1 UDC 44 
UDC HBU2 2HBU H 0 0 N N N 5.286 -1.764 -0.053 2.576  0.702  1.724  HBU2 UDC 45 
UDC HOBV HOBV H 0 0 N N N 5.731 -4.041 -1.466 4.873  0.856  2.358  HOBV UDC 46 
# 
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 
UDC C1  O5   SING N N 1  
UDC C1  C2   SING N N 2  
UDC C1  H11  SING N N 3  
UDC C1  H12  SING N N 4  
UDC C2  C3   SING N N 5  
UDC C2  N2   SING N N 6  
UDC C2  H2   SING N N 7  
UDC N2  C7   SING N N 8  
UDC N2  HN2  SING N N 9  
UDC C7  O7   DOUB N N 10 
UDC C7  C8   SING N N 11 
UDC C8  H81  SING N N 12 
UDC C8  H82  SING N N 13 
UDC C8  H83  SING N N 14 
UDC O5  C5   SING N N 15 
UDC C5  C6   SING N N 16 
UDC C5  C4   SING N N 17 
UDC C5  H5   SING N N 18 
UDC C6  O6   SING N N 19 
UDC C6  H61  SING N N 20 
UDC C6  H62  SING N N 21 
UDC O6  HO6  SING N N 22 
UDC C4  O4   SING N N 23 
UDC C4  C3   SING N N 24 
UDC C4  H4   SING N N 25 
UDC O4  HO4  SING N N 26 
UDC C3  O3   SING N N 27 
UDC C3  H3   SING N N 28 
UDC O3  CBN  SING N N 29 
UDC CBN CBR  SING N N 30 
UDC CBN CBO  SING N N 31 
UDC CBN CBS  SING N N 32 
UDC CBO OBQ  DOUB N N 33 
UDC CBO OBP  SING N N 34 
UDC OBP HOBP SING N N 35 
UDC CBR HBR1 SING N N 36 
UDC CBR HBR2 SING N N 37 
UDC CBR HBR3 SING N N 38 
UDC CBS CBU  SING N N 39 
UDC CBS OBT  SING N N 40 
UDC CBS HBS  SING N N 41 
UDC OBT HOBT SING N N 42 
UDC CBU OBV  SING N N 43 
UDC CBU HBU1 SING N N 44 
UDC CBU HBU2 SING N N 45 
UDC OBV HOBV SING N N 46 
# 
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 
UDC SMILES           ACDLabs              10.04 O=C(NC1C(OC(C(=O)O)(C)C(O)CO)C(O)C(OC1)CO)C                                                                                                                              
UDC InChI            InChI                1.02b InChI=1/C13H23NO9/c1-6(17)14-7-5-22-8(3-15)10(19)11(7)23-13(2,12(20)21)9(18)4-16/h7-11,15-16,18-19H,3-5H2,1-2H3,(H,14,17)(H,20,21)/t7-,8+,9-,10+,11+,13-/m0/s1/f/h14,20H 
UDC InChIKey         InChI                1.02b RETSULVTXOFIFC-QZKRRHPXDY                                                                                                                                                
UDC SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@@](C)([C@@H](O)CO)C(O)=O                                                                                                     
UDC SMILES           CACTVS               3.341 CC(=O)N[CH]1CO[CH](CO)[CH](O)[CH]1O[C](C)([CH](O)CO)C(O)=O                                                                                                               
UDC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@H]1CO[C@@H]([C@H]([C@@H]1O[C@@](C)([C@H](CO)O)C(=O)O)O)CO                                                                                                      
UDC SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1COC(C(C1OC(C)(C(CO)O)C(=O)O)O)CO                                                                                                                                
# 
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 
UDC "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-1,5-anhydro-3-O-[(1S,2S)-1-carboxy-2,3-dihydroxy-1-methylpropyl]-2-deoxy-D-glucitol                  
UDC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-[(2R,3S,4R,5S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methyl-butanoic acid" 
# 
