data_3FM
# 
_chem_comp.id                                    3FM 
_chem_comp.name                                  3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_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                     1999-07-16 
_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                     3FM 
_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        1AO4 
_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 
3FM O5   O5   O 0 1 N N N 16.724 -8.548  25.493 -0.912 -0.441 -1.962 O5   3FM 1  
3FM C1   C1   C 0 1 N N S 16.556 -9.936  25.670 -1.788 0.097  -0.973 C1   3FM 2  
3FM O1   O1   O 0 1 N Y N 16.998 -10.642 24.561 -1.741 1.524  -1.026 O1   3FM 3  
3FM C2   C2   C 0 1 N N S 15.074 -10.348 25.773 -1.354 -0.374 0.416  C2   3FM 4  
3FM O2   O2   O 0 1 N N N 14.354 -9.734  26.822 -1.370 -1.802 0.464  O2   3FM 5  
3FM C3   C3   C 0 1 N N S 14.458 -9.861  24.434 0.064  0.132  0.695  C3   3FM 6  
3FM O3   O3   O 0 1 N N N 13.441 -10.416 24.035 0.548  -0.434 1.941  O3   3FM 7  
3FM CA   CA   C 0 1 N N N 13.438 -11.674 24.047 0.339  0.214  3.102  CA   3FM 8  
3FM OCA  OCA  O 0 1 N N N 12.456 -12.161 24.559 -0.254 1.275  3.107  OCA  3FM 9  
3FM NCA  NCA  N 0 1 N N N 14.488 -12.422 23.569 0.787  -0.311 4.259  NCA  3FM 10 
3FM C4   C4   C 0 1 N N R 14.599 -8.356  24.266 0.979  -0.301 -0.455 C4   3FM 11 
3FM O4   O4   O 0 1 N N N 14.072 -8.004  22.989 2.272  0.286  -0.295 O4   3FM 12 
3FM C5   C5   C 0 1 N N R 16.109 -8.030  24.326 0.367  0.162  -1.780 C5   3FM 13 
3FM C6   C6   C 0 1 N N N 16.429 -6.564  24.293 1.288  -0.241 -2.933 C6   3FM 14 
3FM O6   O6   O 0 1 N N N 15.705 -5.995  23.205 0.724  0.199  -4.170 O6   3FM 15 
3FM H1   H1   H 0 1 N N N 17.196 -10.235 26.471 -2.806 -0.239 -1.169 H1   3FM 16 
3FM HO1  HO1  H 0 1 N N N 16.884 -11.577 24.680 -2.021 1.780  -1.916 HO1  3FM 17 
3FM H2   H2   H 0 1 N N N 14.945 -11.443 25.920 -2.038 0.023  1.166  H2   3FM 18 
3FM HO2  HO2  H 0 1 N N N 14.722 -10.016 27.660 -2.279 -2.078 0.284  HO2  3FM 19 
3FM H3   H3   H 0 1 N N N 15.050 -10.201 23.607 0.057  1.220  0.766  H3   3FM 20 
3FM HNC1 1HNC H 0 0 N N N 14.958 -13.168 24.029 0.637  0.156  5.095  HNC1 3FM 21 
3FM HNC2 2HNC H 0 0 N N N 15.287 -11.970 23.159 1.258  -1.159 4.255  HNC2 3FM 22 
3FM H4   H4   H 0 1 N N N 14.076 -7.868  25.092 1.069  -1.387 -0.456 H4   3FM 23 
3FM HO4  HO4  H 0 1 N N N 14.156 -8.742  22.372 2.808  -0.010 -1.043 HO4  3FM 24 
3FM H5   H5   H 0 1 N N N 16.616 -8.416  23.428 0.257  1.246  -1.766 H5   3FM 25 
3FM H61  1H6  H 0 1 N N N 17.511 -6.601  24.143 2.266  0.219  -2.795 H61  3FM 26 
3FM H62  2H6  H 0 1 N N N 16.166 -6.114  25.251 1.396  -1.325 -2.949 H62  3FM 27 
3FM H6   H6   H 0 1 N N N 14.998 -6.635  23.001 1.334  -0.074 -4.868 H6   3FM 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 
3FM O5  C1   SING N N 1  
3FM O5  C5   SING N N 2  
3FM C1  O1   SING N N 3  
3FM C1  C2   SING N N 4  
3FM C1  H1   SING N N 5  
3FM O1  HO1  SING N N 6  
3FM C2  O2   SING N N 7  
3FM C2  C3   SING N N 8  
3FM C2  H2   SING N N 9  
3FM O2  HO2  SING N N 10 
3FM C3  O3   SING N N 11 
3FM C3  C4   SING N N 12 
3FM C3  H3   SING N N 13 
3FM O3  CA   SING N N 14 
3FM CA  OCA  DOUB N N 15 
3FM CA  NCA  SING N N 16 
3FM NCA HNC1 SING N N 17 
3FM NCA HNC2 SING N N 18 
3FM C4  O4   SING N N 19 
3FM C4  C5   SING N N 20 
3FM C4  H4   SING N N 21 
3FM O4  HO4  SING N N 22 
3FM C5  C6   SING N N 23 
3FM C5  H5   SING N N 24 
3FM C6  O6   SING N N 25 
3FM C6  H61  SING N N 26 
3FM C6  H62  SING N N 27 
3FM O6  H6   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 
3FM SMILES           ACDLabs              10.04 O=C(OC1C(O)C(OC(O)C1O)CO)N                                                                                    
3FM InChI            InChI                1.02b InChI=1/C7H13NO7/c8-7(13)15-5-3(10)2(1-9)14-6(12)4(5)11/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5+,6+/m1/s1/f/h8H2 
3FM InChIKey         InChI                1.02b VHSXUACPEQOKHS-XPAJJQINDU                                                                                     
3FM SMILES_CANONICAL CACTVS               3.341 NC(=O)O[C@@H]1[C@H](O)[C@@H](O)O[C@H](CO)[C@H]1O                                                              
3FM SMILES           CACTVS               3.341 NC(=O)O[CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O                                                                     
3FM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)OC(=O)N)O)O                                                         
3FM SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)O)OC(=O)N)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 
3FM "SYSTEMATIC NAME" ACDLabs              10.04 3-O-carbamoyl-alpha-D-mannopyranose                                        
3FM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate" 
# 
