data_CBF
# 
_chem_comp.id                                    CBF 
_chem_comp.name                                  "C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAS 
_chem_comp.formula                               "C7 H13 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-01 
_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                        223.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBF 
_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        1P4J 
_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 
CBF O6   O6   O 0 1 N N N 33.344 18.784 27.254 -2.901 0.103  -2.209 O6   CBF 1  
CBF C6   C6   C 0 1 N N N 32.245 19.490 27.796 -1.569 -0.339 -2.480 C6   CBF 2  
CBF C5   C5   C 0 1 N N R 32.331 20.974 27.435 -0.637 0.133  -1.362 C5   CBF 3  
CBF O5   O5   O 0 1 N N N 33.427 21.578 28.144 -1.075 -0.409 -0.118 O5   CBF 4  
CBF C1   C1   C 0 1 N N R 33.553 22.994 27.930 -0.296 0.193  0.913  C1   CBF 5  
CBF O1   O1   O 0 1 N N N 32.350 23.655 28.269 -0.352 1.615  0.781  O1   CBF 6  
CBF C7   C7   C 0 1 N N N 34.664 23.536 28.823 -0.849 -0.207 2.256  C7   CBF 7  
CBF O7   O7   O 0 1 N N N 34.348 24.146 29.849 -1.250 0.641  3.024  O7   CBF 8  
CBF N1   N1   N 0 1 N N N 35.920 23.185 28.569 -0.897 -1.508 2.604  N1   CBF 9  
CBF C2   C2   C 0 1 N N R 33.868 23.241 26.449 1.157  -0.271 0.801  C2   CBF 10 
CBF O2   O2   O 0 1 N N N 33.992 24.626 26.198 1.927  0.312  1.854  O2   CBF 11 
CBF C3   C3   C 0 1 N N S 32.750 22.638 25.585 1.720  0.171  -0.553 C3   CBF 12 
CBF O3   O3   O 0 1 N N N 33.069 22.762 24.215 3.026  -0.380 -0.736 O3   CBF 13 
CBF C4   C4   C 0 1 N N S 32.537 21.159 25.926 0.788  -0.334 -1.659 C4   CBF 14 
CBF O4   O4   O 0 1 N N N 31.418 20.667 25.220 1.211  0.189  -2.920 O4   CBF 15 
CBF HO6  HO6  H 0 1 N N N 33.290 17.862 27.478 -3.455 -0.215 -2.935 HO6  CBF 16 
CBF H61  1H6  H 0 1 N N N 31.271 19.043 27.485 -1.236 0.075  -3.431 H61  CBF 17 
CBF H62  2H6  H 0 1 N N N 32.155 19.335 28.896 -1.552 -1.427 -2.532 H62  CBF 18 
CBF H5   H5   H 0 1 N N N 31.372 21.464 27.725 -0.658 1.222  -1.310 H5   CBF 19 
CBF HO1  HO1  H 0 1 N N N 32.433 24.590 28.127 -1.282 1.866  0.859  HO1  CBF 20 
CBF HN11 1HN1 H 0 0 N N N 36.181 22.681 27.721 -1.253 -1.766 3.469  HN11 CBF 21 
CBF HN12 2HN1 H 0 0 N N N 36.663 23.547 29.166 -0.580 -2.187 1.988  HN12 CBF 22 
CBF H2   H2   H 0 1 N N N 34.836 22.752 26.190 1.200  -1.358 0.877  H2   CBF 23 
CBF HO2  HO2  H 0 1 N N N 34.187 24.779 25.280 1.539  0.008  2.686  HO2  CBF 24 
CBF H3   H3   H 0 1 N N N 31.809 23.197 25.798 1.775  1.259  -0.589 H3   CBF 25 
CBF HO3  HO3  H 0 1 N N N 32.377 22.389 23.680 3.577  -0.036 -0.020 HO3  CBF 26 
CBF H4   H4   H 0 1 N N N 33.445 20.587 25.625 0.815  -1.423 -1.690 H4   CBF 27 
CBF HO4  HO4  H 0 1 N N N 31.545 20.781 24.285 0.594  -0.147 -3.584 HO4  CBF 28 
# 
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 
CBF O6 C6   SING N N 1  
CBF O6 HO6  SING N N 2  
CBF C6 C5   SING N N 3  
CBF C6 H61  SING N N 4  
CBF C6 H62  SING N N 5  
CBF C5 O5   SING N N 6  
CBF C5 C4   SING N N 7  
CBF C5 H5   SING N N 8  
CBF O5 C1   SING N N 9  
CBF C1 O1   SING N N 10 
CBF C1 C7   SING N N 11 
CBF C1 C2   SING N N 12 
CBF O1 HO1  SING N N 13 
CBF C7 O7   DOUB N N 14 
CBF C7 N1   SING N N 15 
CBF N1 HN11 SING N N 16 
CBF N1 HN12 SING N N 17 
CBF C2 O2   SING N N 18 
CBF C2 C3   SING N N 19 
CBF C2 H2   SING N N 20 
CBF O2 HO2  SING N N 21 
CBF C3 O3   SING N N 22 
CBF C3 C4   SING N N 23 
CBF C3 H3   SING N N 24 
CBF O3 HO3  SING N N 25 
CBF C4 O4   SING N N 26 
CBF C4 H4   SING N N 27 
CBF O4 HO4  SING N N 28 
# 
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 
CBF SMILES           ACDLabs              10.04 O=C(N)C1(O)OC(CO)C(O)C(O)C1O                                                                                     
CBF InChI            InChI                1.02b InChI=1/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5-,7-/m1/s1/f/h8H2 
CBF InChIKey         InChI                1.02b DTZYCNDAJQDPQC-QCVBZMCVDC                                                                                        
CBF SMILES_CANONICAL CACTVS               3.341 NC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O                                                                 
CBF SMILES           CACTVS               3.341 NC(=O)[C]1(O)O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                       
CBF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@@](O1)(C(=O)N)O)O)O)O)O                                                           
CBF SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)(C(=O)N)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 
CBF "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-carboxamide (non-preferred name)" 
CBF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide                                      
# 
