data_GIF
# 
_chem_comp.id                                    GIF 
_chem_comp.name                                  D-galacto-isofagomine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-03-18 
_chem_comp.pdbx_modified_date                    2014-08-15 
_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                        147.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GIF 
_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        4CU7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
GIF C   C   C 0 1 N N N 97.776 12.918 8.226 1.643  -1.162 -0.259 C   GIF 1  
GIF N   N   N 0 1 N N N 98.162 11.505 8.251 0.437  -1.969 -0.038 N   GIF 2  
GIF O   O   O 0 1 N N N 99.126 9.230  4.645 -3.317 0.028  0.315  O   GIF 3  
GIF C1  C1  C 0 1 N N R 97.135 13.252 6.873 1.585  0.095  0.612  C1  GIF 4  
GIF O1  O1  O 0 1 N N N 99.267 13.434 5.621 0.416  1.322  -1.113 O1  GIF 5  
GIF C2  C2  C 0 1 N N S 97.992 12.747 5.682 0.335  0.902  0.251  C2  GIF 6  
GIF O2  O2  O 0 1 N N N 96.912 14.665 6.786 2.750  0.889  0.382  O2  GIF 7  
GIF C3  C3  C 0 1 N N R 98.189 11.246 5.788 -0.904 0.024  0.443  C3  GIF 8  
GIF C4  C4  C 0 1 N N N 98.911 10.961 7.112 -0.773 -1.231 -0.423 C4  GIF 9  
GIF C5  C5  C 0 1 N N N 98.940 10.671 4.576 -2.152 0.804  0.027  C5  GIF 10 
GIF H   H   H 0 1 N N N 97.054 13.115 9.032 2.524  -1.747 0.006  H   GIF 11 
GIF HA  HA  H 0 1 N N N 98.668 13.544 8.373 1.701  -0.874 -1.308 HA  GIF 12 
GIF HN  HN  H 0 1 N N N 98.724 11.367 9.066 0.495  -2.849 -0.529 HN  GIF 13 
GIF HO  HO  H 0 1 N N N 99.594 8.933  3.873 -4.148 0.462  0.076  HO  GIF 14 
GIF H1  H1  H 0 1 N N N 96.166 12.734 6.826 1.541  -0.192 1.663  H1  GIF 15 
GIF HO1 HO1 H 0 1 N N N 99.769 13.106 4.884 1.182  1.880  -1.308 HO1 GIF 16 
GIF H2  H2  H 0 1 N N N 97.432 12.952 4.758 0.267  1.777  0.898  H2  GIF 17 
GIF HO2 HO2 H 0 1 N N N 96.515 14.872 5.948 3.580  0.439  0.588  HO2 GIF 18 
GIF H3  H3  H 0 1 N N N 97.198 10.771 5.831 -0.987 -0.264 1.491  H3  GIF 19 
GIF H4  H4  H 0 1 N N N 99.908 11.424 7.084 -0.704 -0.942 -1.472 H4  GIF 20 
GIF H4A H4A H 0 1 N N N 99.015 9.873  7.237 -1.648 -1.865 -0.278 H4A GIF 21 
GIF H5  H5  H 0 1 N N N 99.929 11.148 4.520 -2.111 1.013  -1.042 H5  GIF 22 
GIF H5A H5A H 0 1 N N N 98.367 10.906 3.667 -2.195 1.743  0.579  H5A GIF 23 
# 
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 
GIF C  N   SING N N 1  
GIF C  C1  SING N N 2  
GIF N  C4  SING N N 3  
GIF O  C5  SING N N 4  
GIF C1 C2  SING N N 5  
GIF C1 O2  SING N N 6  
GIF O1 C2  SING N N 7  
GIF C2 C3  SING N N 8  
GIF C3 C4  SING N N 9  
GIF C3 C5  SING N N 10 
GIF C  H   SING N N 11 
GIF C  HA  SING N N 12 
GIF N  HN  SING N N 13 
GIF O  HO  SING N N 14 
GIF C1 H1  SING N N 15 
GIF O1 HO1 SING N N 16 
GIF C2 H2  SING N N 17 
GIF O2 HO2 SING N N 18 
GIF C3 H3  SING N N 19 
GIF C4 H4  SING N N 20 
GIF C4 H4A SING N N 21 
GIF C5 H5  SING N N 22 
GIF C5 H5A SING N N 23 
# 
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 
GIF SMILES           ACDLabs              12.01 "OC1C(CO)CNCC1O"                                                         
GIF InChI            InChI                1.03  "InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6+/m1/s1" 
GIF InChIKey         InChI                1.03  QPYJXFZUIJOGNX-PBXRRBTRSA-N                                              
GIF SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1CNC[C@@H](O)[C@H]1O"                                            
GIF SMILES           CACTVS               3.385 "OC[CH]1CNC[CH](O)[CH]1O"                                                
GIF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@@H]([C@@H](CN1)O)O)CO"                                      
GIF SMILES           "OpenEye OEToolkits" 1.7.6 "C1C(C(C(CN1)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 
GIF "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,4S,5R)-5-(hydroxymethyl)piperidine-3,4-diol" 
GIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R,4S,5R)-5-(hydroxymethyl)piperidine-3,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GIF "Create component" 2014-03-18 EBI  
GIF "Initial release"  2014-08-20 RCSB 
# 
