data_C4B
# 
_chem_comp.id                                    C4B 
_chem_comp.name                                  1-beta-D-glucopyranosyl-1,3,5-triazinane-2,4,6-trione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N3 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-18 
_chem_comp.pdbx_modified_date                    2008-11-14 
_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                        291.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C4B 
_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        3BDA 
_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 
C4B "C1'"  "C1'"  C 0 1 N N R 39.843 38.175 29.700 0.179  -0.137 0.532  "C1'"  C4B 1  
C4B "C2'"  "C2'"  C 0 1 N N R 39.651 39.686 30.022 0.725  -1.394 -0.149 "C2'"  C4B 2  
C4B "O2'"  "O2'"  O 0 1 N N N 38.282 40.116 29.776 0.058  -2.546 0.370  "O2'"  C4B 3  
C4B "C3'"  "C3'"  C 0 1 N N S 40.692 40.467 29.135 2.227  -1.504 0.130  "C3'"  C4B 4  
C4B "O3'"  "O3'"  O 0 1 N N N 40.600 41.907 29.385 2.760  -2.635 -0.562 "O3'"  C4B 5  
C4B "C4'"  "C4'"  C 0 1 N N S 42.108 39.969 29.443 2.921  -0.230 -0.361 "C4'"  C4B 6  
C4B "O4'"  "O4'"  O 0 1 N N N 43.074 40.657 28.660 4.312  -0.290 -0.041 "O4'"  C4B 7  
C4B "C5'"  "C5'"  C 0 1 N N R 42.190 38.439 29.170 2.290  0.983  0.328  "C5'"  C4B 8  
C4B "O5'"  "O5'"  O 0 1 N N N 41.213 37.647 29.931 0.887  1.008  0.054  "O5'"  C4B 9  
C4B "C6'"  "C6'"  C 0 1 N N N 43.606 37.823 29.467 2.937  2.265  -0.201 "C6'"  C4B 10 
C4B "O6'"  "O6'"  O 0 1 N N N 44.103 38.319 30.761 2.431  3.388  0.523  "O6'"  C4B 11 
C4B N1     N1     N 0 1 N N N 38.904 37.285 30.500 -1.246 0.007  0.222  N1     C4B 12 
C4B C2     C2     C 0 1 N N N 38.377 36.219 29.710 -2.162 -0.085 1.207  C2     C4B 13 
C4B O2     O2     O 0 1 N N N 38.666 36.041 28.484 -1.806 -0.285 2.351  O2     C4B 14 
C4B N3     N3     N 0 1 N N N 37.527 35.340 30.279 -3.473 0.047  0.922  N3     C4B 15 
C4B C4     C4     C 0 1 N N N 37.141 35.424 31.591 -3.868 0.270  -0.347 C4     C4B 16 
C4B O4     O4     O 0 1 N N N 36.374 34.597 32.028 -5.049 0.389  -0.604 O4     C4B 17 
C4B N5     N5     N 0 1 N N N 37.626 36.437 32.388 -2.952 0.362  -1.332 N5     C4B 18 
C4B C6     C6     C 0 1 N N N 38.499 37.384 31.900 -1.640 0.235  -1.046 C6     C4B 19 
C4B O6     O6     O 0 1 N N N 38.872 38.242 32.694 -0.814 0.322  -1.933 O6     C4B 20 
C4B "H1'"  "H1'"  H 0 1 N N N 39.623 38.138 28.623 0.310  -0.221 1.611  "H1'"  C4B 21 
C4B "H2'"  "H2'"  H 0 1 N N N 39.828 39.890 31.088 0.557  -1.329 -1.224 "H2'"  C4B 22 
C4B "HO2'" "HO2'" H 0 0 N N N 37.825 40.210 30.604 0.355  -3.381 -0.017 "HO2'" C4B 23 
C4B "H3'"  "H3'"  H 0 1 N N N 40.465 40.283 28.075 2.392  -1.621 1.201  "H3'"  C4B 24 
C4B "HO3'" "HO3'" H 0 0 N N N 40.580 42.066 30.321 3.709  -2.766 -0.430 "HO3'" C4B 25 
C4B "H4'"  "H4'"  H 0 1 N N N 42.327 40.168 30.503 2.799  -0.141 -1.440 "H4'"  C4B 26 
C4B "HO4'" "HO4'" H 0 0 N N N 42.726 40.811 27.790 4.776  -1.038 -0.440 "HO4'" C4B 27 
C4B "H5'"  "H5'"  H 0 1 N N N 41.967 38.375 28.095 2.448  0.913  1.404  "H5'"  C4B 28 
C4B "H6'"  "H6'"  H 0 1 N N N 43.527 36.726 29.503 4.017  2.206  -0.073 "H6'"  C4B 29 
C4B "H6'A" "H6'A" H 0 0 N N N 44.305 38.119 28.671 2.702  2.379  -1.260 "H6'A" C4B 30 
C4B "HO6'" "HO6'" H 0 0 N N N 45.046 38.426 30.719 2.799  4.236  0.240  "HO6'" C4B 31 
C4B HN3    HN3    H 0 1 N N N 37.163 34.595 29.720 -4.132 -0.018 1.631  HN3    C4B 32 
C4B HN5    HN5    H 0 1 N N N 37.337 36.486 33.344 -3.236 0.522  -2.245 HN5    C4B 33 
# 
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 
C4B "C1'" "C2'"  SING N N 1  
C4B "C1'" "O5'"  SING N N 2  
C4B "C1'" N1     SING N N 3  
C4B "C2'" "O2'"  SING N N 4  
C4B "C2'" "C3'"  SING N N 5  
C4B "C3'" "O3'"  SING N N 6  
C4B "C3'" "C4'"  SING N N 7  
C4B "C4'" "O4'"  SING N N 8  
C4B "C4'" "C5'"  SING N N 9  
C4B "C5'" "O5'"  SING N N 10 
C4B "C5'" "C6'"  SING N N 11 
C4B "C6'" "O6'"  SING N N 12 
C4B N1    C2     SING N N 13 
C4B N1    C6     SING N N 14 
C4B C2    O2     DOUB N N 15 
C4B C2    N3     SING N N 16 
C4B N3    C4     SING N N 17 
C4B C4    O4     DOUB N N 18 
C4B C4    N5     SING N N 19 
C4B N5    C6     SING N N 20 
C4B C6    O6     DOUB N N 21 
C4B "C1'" "H1'"  SING N N 22 
C4B "C2'" "H2'"  SING N N 23 
C4B "O2'" "HO2'" SING N N 24 
C4B "C3'" "H3'"  SING N N 25 
C4B "O3'" "HO3'" SING N N 26 
C4B "C4'" "H4'"  SING N N 27 
C4B "O4'" "HO4'" SING N N 28 
C4B "C5'" "H5'"  SING N N 29 
C4B "C6'" "H6'"  SING N N 30 
C4B "C6'" "H6'A" SING N N 31 
C4B "O6'" "HO6'" SING N N 32 
C4B N3    HN3    SING N N 33 
C4B N5    HN5    SING N N 34 
# 
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 
C4B SMILES           ACDLabs              10.04 O=C1N(C(=O)NC(=O)N1)C2OC(C(O)C(O)C2O)CO                                                                                                        
C4B InChI            InChI                1.02b InChI=1/C9H13N3O8/c13-1-2-3(14)4(15)5(16)6(20-2)12-8(18)10-7(17)11-9(12)19/h2-6,13-16H,1H2,(H2,10,11,17,18,19)/t2-,3-,4+,5-,6-/m1/s1/f/h10-11H 
C4B InChIKey         InChI                1.02b AWNGSFAGXKOIML-SKOSYXGQDP                                                                                                                      
C4B SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C(=O)NC(=O)NC2=O                                                                                    
C4B SMILES           CACTVS               3.341 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C(=O)NC(=O)NC2=O                                                                                           
C4B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)NC2=O)O)O)O)O                                                                               
C4B SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)N2C(=O)NC(=O)NC2=O)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 
C4B "SYSTEMATIC NAME" ACDLabs              10.04 1-beta-D-glucopyranosyl-1,3,5-triazinane-2,4,6-trione                                          
C4B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,5-triazinane-2,4,6-trione 
# 
