data_KIF
# 
_chem_comp.id                                    KIF 
_chem_comp.name                                  KIFUNENSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-11 
_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                        232.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KIF 
_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        1FO3 
_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 
KIF C4  C4  C 0 1 N N R 38.532 40.252 25.692 0.428  -1.149 -1.729 C4  KIF 1  
KIF O4  O4  O 0 1 N N N 38.733 40.458 27.103 -0.007 -2.406 -1.208 O4  KIF 2  
KIF C3  C3  C 0 1 N N S 37.275 39.281 25.561 -0.788 -0.274 -2.032 C3  KIF 3  
KIF O3  O3  O 0 1 N N N 36.969 38.897 24.221 -0.348 1.003  -2.496 O3  KIF 4  
KIF C2  C2  C 0 1 N N R 35.992 39.966 26.176 -1.637 -0.087 -0.771 C2  KIF 5  
KIF O2  O2  O 0 1 N N N 34.857 39.120 26.004 -2.806 0.670  -1.089 O2  KIF 6  
KIF C1  C1  C 0 1 N N S 35.778 41.348 25.464 -0.806 0.660  0.275  C1  KIF 7  
KIF N9  N9  N 0 1 N N N 34.651 42.070 26.075 -1.470 0.650  1.579  N9  KIF 8  
KIF C8  C8  C 0 1 N N N 35.126 43.336 26.178 -0.605 0.128  2.473  C8  KIF 9  
KIF O8  O8  O 0 1 N N N 34.442 44.318 26.409 -0.803 0.015  3.665  O8  KIF 10 
KIF C7  C7  C 0 1 N N N 36.603 43.356 25.967 0.636  -0.288 1.754  C7  KIF 11 
KIF O7  O7  O 0 1 N N N 37.326 44.335 26.004 1.634  -0.747 2.269  O7  KIF 12 
KIF N   N   N 0 1 N N N 36.952 42.104 25.792 0.470  -0.060 0.433  N   KIF 13 
KIF C5  C5  C 0 1 N N R 38.261 41.689 25.120 1.322  -0.448 -0.695 C5  KIF 14 
KIF C6  C6  C 0 1 N N N 38.219 41.731 23.561 1.960  0.795  -1.317 C6  KIF 15 
KIF O6  O6  O 0 1 N N N 37.830 42.559 22.454 2.903  1.355  -0.401 O6  KIF 16 
KIF H4  H4  H 0 1 N N N 39.382 39.787 25.140 0.995  -1.313 -2.646 H4  KIF 17 
KIF HO4 HO4 H 0 1 N N N 39.482 41.036 27.181 -0.563 -2.812 -1.886 HO4 KIF 18 
KIF H3  H3  H 0 1 N N N 37.559 38.358 26.118 -1.391 -0.751 -2.805 H3  KIF 19 
KIF HO3 HO3 H 0 1 N N N 36.219 38.318 24.142 -1.143 1.523  -2.676 HO3 KIF 20 
KIF H2  H2  H 0 1 N N N 36.128 40.132 27.270 -1.928 -1.061 -0.378 H2  KIF 21 
KIF HO2 HO2 H 0 1 N N N 34.085 39.532 26.374 -3.292 0.167  -1.757 HO2 KIF 22 
KIF H1  H1  H 0 1 N N N 35.590 41.211 24.373 -0.624 1.685  -0.048 H1  KIF 23 
KIF H9  H9  H 0 1 N N N 33.726 41.755 26.368 -2.369 0.963  1.766  H9  KIF 24 
KIF H5  H5  H 0 1 N N N 39.085 42.404 25.346 2.100  -1.132 -0.354 H5  KIF 25 
KIF H61 1H6 H 0 1 N N N 39.286 41.527 23.312 1.185  1.529  -1.536 H61 KIF 26 
KIF H62 2H6 H 0 1 N N N 37.657 40.794 23.336 2.470  0.518  -2.239 H62 KIF 27 
KIF HO6 HO6 H 0 1 N N N 37.804 42.584 21.504 3.281  2.135  -0.830 HO6 KIF 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 
KIF C4 O4  SING N N 1  
KIF C4 C3  SING N N 2  
KIF C4 C5  SING N N 3  
KIF C4 H4  SING N N 4  
KIF O4 HO4 SING N N 5  
KIF C3 O3  SING N N 6  
KIF C3 C2  SING N N 7  
KIF C3 H3  SING N N 8  
KIF O3 HO3 SING N N 9  
KIF C2 O2  SING N N 10 
KIF C2 C1  SING N N 11 
KIF C2 H2  SING N N 12 
KIF O2 HO2 SING N N 13 
KIF C1 N9  SING N N 14 
KIF C1 N   SING N N 15 
KIF C1 H1  SING N N 16 
KIF N9 C8  SING N N 17 
KIF N9 H9  SING N N 18 
KIF C8 O8  DOUB N N 19 
KIF C8 C7  SING N N 20 
KIF C7 O7  DOUB N N 21 
KIF C7 N   SING N N 22 
KIF N  C5  SING N N 23 
KIF C5 C6  SING N N 24 
KIF C5 H5  SING N N 25 
KIF C6 O6  SING N N 26 
KIF C6 H61 SING N N 27 
KIF C6 H62 SING N N 28 
KIF O6 HO6 SING N N 29 
# 
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 
KIF SMILES           ACDLabs              10.04 O=C1C(=O)NC2N1C(C(O)C(O)C2O)CO                                                                                     
KIF InChI            InChI                1.02b InChI=1/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1/f/h9H 
KIF InChIKey         InChI                1.02b OIURYJWYVIAOCW-DKIDGTARDJ                                                                                          
KIF SMILES_CANONICAL CACTVS               3.341 OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2NC(=O)C(=O)N12                                                             
KIF SMILES           CACTVS               3.341 OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2NC(=O)C(=O)N12                                                                    
KIF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H]2N1C(=O)C(=O)N2)O)O)O)O                                                         
KIF SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C2N1C(=O)C(=O)N2)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 
KIF "SYSTEMATIC NAME" ACDLabs              10.04 (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)hexahydroimidazo[1,2-a]pyridine-2,3-dione               
KIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione 
# 
