data_IFG
# 
_chem_comp.id                                    IFG 
_chem_comp.name                                  (2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-06-04 
_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                        204.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IFG 
_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        1JAK 
_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 
IFG N1   N1   N 0 1 N N N -4.921 66.073 10.195 1.243  -0.554 0.084  N1   IFG 1  
IFG C2   C2   C 0 1 N N R -5.323 66.597 8.864  0.016  -0.101 0.746  C2   IFG 2  
IFG C3   C3   C 0 1 N N R -4.133 66.963 7.887  -1.204 -0.650 0.005  C3   IFG 3  
IFG C4   C4   C 0 1 N N S -2.925 67.614 8.593  -1.206 -0.112 -1.429 C4   IFG 4  
IFG C5   C5   C 0 1 N N R -2.514 66.725 9.769  0.124  -0.473 -2.096 C5   IFG 5  
IFG C6   C6   C 0 1 N N N -1.294 67.197 10.553 0.184  0.151  -3.491 C6   IFG 6  
IFG C7   C7   C 0 1 N N N -5.837 64.316 8.096  0.544  0.166  3.110  C7   IFG 7  
IFG C8   C8   C 0 1 N N N -6.654 63.252 7.409  0.530  -0.329 4.533  C8   IFG 8  
IFG C9   C9   C 0 1 N N N -3.648 66.519 10.782 1.276  0.065  -1.244 C9   IFG 9  
IFG N2   N2   N 0 1 N N N -6.219 65.624 8.200  0.002  -0.583 2.130  N2   IFG 10 
IFG O7   O7   O 0 1 N N N -4.780 63.953 8.593  1.042  1.240  2.847  O7   IFG 11 
IFG O3   O3   O 0 1 N N N -4.612 67.832 6.869  -2.396 -0.233 0.673  O3   IFG 12 
IFG O4   O4   O 0 1 N N N -3.320 68.892 9.090  -1.362 1.307  -1.410 O4   IFG 13 
IFG O6   O6   O 0 1 N N N -0.684 66.122 11.259 1.429  -0.181 -4.109 O6   IFG 14 
IFG HN1  HN1  H 0 1 N N N -4.928 65.054 10.163 2.015  -0.165 0.604  HN1  IFG 15 
IFG HC2  HC2  H 0 1 N N N -5.840 67.562 9.075  -0.017 0.987  0.742  HC2  IFG 16 
IFG HC3  HC3  H 0 1 N N N -3.766 66.002 7.457  -1.160 -1.739 -0.014 HC3  IFG 17 
IFG HC4  HC4  H 0 1 N N N -2.073 67.729 7.883  -2.027 -0.562 -1.986 HC4  IFG 18 
IFG HC5  HC5  H 0 1 N N N -2.252 65.770 9.257  0.208  -1.557 -2.178 HC5  IFG 19 
IFG HC61 1HC6 H 0 0 N N N -1.548 68.042 11.235 -0.635 -0.233 -4.097 HC61 IFG 20 
IFG HC62 2HC6 H 0 0 N N N -0.562 67.721 9.895  0.098  1.234  -3.408 HC62 IFG 21 
IFG HC81 1HC8 H 0 0 N N N -6.862 63.615 6.376  1.009  0.406  5.179  HC81 IFG 22 
IFG HC82 2HC8 H 0 0 N N N -6.342 62.185 7.324  -0.499 -0.480 4.855  HC82 IFG 23 
IFG HC83 3HC8 H 0 0 N N N -7.665 63.261 7.879  1.072  -1.273 4.594  HC83 IFG 24 
IFG HC91 1HC9 H 0 0 N N N -3.326 65.818 11.587 1.177  1.145  -1.143 HC91 IFG 25 
IFG HC92 2HC9 H 0 0 N N N -3.802 67.445 11.384 2.224  -0.166 -1.729 HC92 IFG 26 
IFG HN2  HN2  H 0 1 N N N -7.127 65.862 7.802  -0.395 -1.442 2.340  HN2  IFG 27 
IFG HO3  HO3  H 0 1 N N N -3.898 68.052 6.283  -2.354 -0.592 1.570  HO3  IFG 28 
IFG HO4  HO4  H 0 1 N N N -2.576 69.293 9.525  -2.210 1.490  -0.983 HO4  IFG 29 
IFG HO6  HO6  H 0 1 N N N 0.076  66.416 11.747 1.426  0.230  -4.984 HO6  IFG 30 
# 
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 
IFG N1 C2   SING N N 1  
IFG N1 C9   SING N N 2  
IFG N1 HN1  SING N N 3  
IFG C2 C3   SING N N 4  
IFG C2 N2   SING N N 5  
IFG C2 HC2  SING N N 6  
IFG C3 C4   SING N N 7  
IFG C3 O3   SING N N 8  
IFG C3 HC3  SING N N 9  
IFG C4 C5   SING N N 10 
IFG C4 O4   SING N N 11 
IFG C4 HC4  SING N N 12 
IFG C5 C6   SING N N 13 
IFG C5 C9   SING N N 14 
IFG C5 HC5  SING N N 15 
IFG C6 O6   SING N N 16 
IFG C6 HC61 SING N N 17 
IFG C6 HC62 SING N N 18 
IFG C7 C8   SING N N 19 
IFG C7 N2   SING N N 20 
IFG C7 O7   DOUB N N 21 
IFG C8 HC81 SING N N 22 
IFG C8 HC82 SING N N 23 
IFG C8 HC83 SING N N 24 
IFG C9 HC91 SING N N 25 
IFG C9 HC92 SING N N 26 
IFG N2 HN2  SING N N 27 
IFG O3 HO3  SING N N 28 
IFG O4 HO4  SING N N 29 
IFG O6 HO6  SING N N 30 
# 
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 
IFG SMILES           ACDLabs              10.04 O=C(NC1NCC(CO)C(O)C1O)C                                                                                            
IFG InChI            InChI                1.02b InChI=1/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m1/s1/f/h10H 
IFG InChIKey         InChI                1.02b IWVRQJNSUOIUFV-JLAVKONUDG                                                                                          
IFG SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1NC[C@H](CO)[C@H](O)[C@@H]1O                                                                           
IFG SMILES           CACTVS               3.341 CC(=O)N[CH]1NC[CH](CO)[CH](O)[CH]1O                                                                                
IFG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](CN1)CO)O)O                                                                         
IFG SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(CN1)CO)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 
IFG "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide  
IFG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]ethanamide 
# 
