data_GIO
# 
_chem_comp.id                                    GIO 
_chem_comp.name                                  "CYCLO-(GLYCINE-L-PROLINE) INHIBITOR" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (8AR)-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-23 
_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                        154.166 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GIO 
_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        1W1P 
_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 
GIO OP   OP   O 0 1 N N N 15.987 43.650 101.185 2.637  0.311  -0.075 OP   GIO 1  
GIO CP   CP   C 0 1 N N N 16.946 43.523 101.946 1.540  -0.015 0.327  CP   GIO 2  
GIO CAP  CAP  C 0 1 N N S 17.308 44.634 102.936 0.518  -0.573 -0.631 CAP  GIO 3  
GIO CBP  CBP  C 0 1 N N N 17.065 46.015 102.323 0.700  0.075  -2.023 CBP  GIO 4  
GIO CGP  CGP  C 0 1 N N N 17.891 46.871 103.287 -0.737 -0.027 -2.602 CGP  GIO 5  
GIO CDP  CDP  C 0 1 N N N 19.218 46.108 103.330 -1.630 0.189  -1.360 CDP  GIO 6  
GIO NP   NP   N 0 1 N N N 18.757 44.708 103.182 -0.816 -0.135 -0.171 NP   GIO 7  
GIO C    C    C 0 1 N N N 19.513 43.529 103.150 -1.147 -0.024 1.131  C    GIO 8  
GIO O    O    O 0 1 N N N 20.724 43.579 103.354 -2.272 0.277  1.469  O    GIO 9  
GIO CA   CA   C 0 1 N N N 18.851 42.178 102.862 -0.069 -0.295 2.157  CA   GIO 10 
GIO N    N    N 0 1 N N N 17.732 42.364 101.909 1.230  0.119  1.631  N    GIO 11 
GIO HAP  HAP  H 0 1 N N N 16.746 44.516 103.892 0.580  -1.660 -0.687 HAP  GIO 12 
GIO HBP1 1HBP H 0 0 N N N 15.998 46.313 102.196 1.011  1.116  -1.932 HBP1 GIO 13 
GIO HBP2 2HBP H 0 0 N N N 17.313 46.120 101.241 1.407  -0.490 -2.629 HBP2 GIO 14 
GIO HGP1 1HGP H 0 0 N N N 17.419 47.054 104.280 -0.910 0.753  -3.343 HGP1 GIO 15 
GIO HGP2 2HGP H 0 0 N N N 17.974 47.948 103.011 -0.909 -1.013 -3.033 HGP2 GIO 16 
GIO HDP1 1HDP H 0 0 N N N 19.982 46.439 102.588 -1.967 1.225  -1.322 HDP1 GIO 17 
GIO HDP2 2HDP H 0 0 N N N 19.853 46.308 104.224 -2.487 -0.482 -1.398 HDP2 GIO 18 
GIO HAC1 1HAC H 0 0 N N N 19.585 41.418 102.505 -0.287 0.263  3.067  HAC1 GIO 19 
GIO HAC2 2HAC H 0 0 N N N 18.526 41.662 103.796 -0.045 -1.361 2.384  HAC2 GIO 20 
GIO H    H    H 0 1 N N N 17.532 41.640 101.218 1.885  0.501  2.236  H    GIO 21 
# 
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 
GIO OP  CP   DOUB N N 1  
GIO CP  CAP  SING N N 2  
GIO CP  N    SING N N 3  
GIO CAP CBP  SING N N 4  
GIO CAP NP   SING N N 5  
GIO CAP HAP  SING N N 6  
GIO CBP CGP  SING N N 7  
GIO CBP HBP1 SING N N 8  
GIO CBP HBP2 SING N N 9  
GIO CGP CDP  SING N N 10 
GIO CGP HGP1 SING N N 11 
GIO CGP HGP2 SING N N 12 
GIO CDP NP   SING N N 13 
GIO CDP HDP1 SING N N 14 
GIO CDP HDP2 SING N N 15 
GIO NP  C    SING N N 16 
GIO C   O    DOUB N N 17 
GIO C   CA   SING N N 18 
GIO CA  N    SING N N 19 
GIO CA  HAC1 SING N N 20 
GIO CA  HAC2 SING N N 21 
GIO N   H    SING N N 22 
# 
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 
GIO SMILES           ACDLabs              10.04 O=C1N2C(C(=O)NC1)CCC2                                                             
GIO InChI            InChI                1.02b InChI=1/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1/f/h8H 
GIO InChIKey         InChI                1.02b OWOHLURDBZHNGG-ZEYBBFMUDU                                                         
GIO SMILES_CANONICAL CACTVS               3.341 O=C1CNC(=O)[C@@H]2CCCN12                                                          
GIO SMILES           CACTVS               3.341 O=C1CNC(=O)[CH]2CCCN12                                                            
GIO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@H]2C(=O)NCC(=O)N2C1                                                         
GIO SMILES           "OpenEye OEToolkits" 1.5.0 C1CC2C(=O)NCC(=O)N2C1                                                             
# 
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 
GIO "SYSTEMATIC NAME" ACDLabs              10.04 (8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione              
GIO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione 
# 
