data_GF1
# 
_chem_comp.id                                    GF1 
_chem_comp.name                                  "(2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-11 
_chem_comp.pdbx_modified_date                    2009-03-20 
_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                        237.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GF1 
_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        3G31 
_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 
GF1 O10  O10  O 0 1 N N N 28.906 93.127 -7.548  0.176  -2.449 -0.799 O10  GF1 1  
GF1 C7   C7   C 0 1 N N N 28.036 92.296 -7.313  0.400  -1.502 -0.077 C7   GF1 2  
GF1 N8   N8   N 0 1 N N N 27.862 91.130 -7.948  -0.520 -0.646 0.382  N8   GF1 3  
GF1 C12  C12  C 0 1 N N S 28.733 90.599 -8.997  -1.943 -0.760 0.052  C12  GF1 4  
GF1 C14  C14  C 0 1 N N N 30.193 90.636 -8.630  -2.396 0.491  -0.656 C14  GF1 5  
GF1 O16  O16  O 0 1 N N N 30.503 90.498 -7.436  -3.672 0.610  -1.056 O16  GF1 6  
GF1 O15  O15  O 0 1 N N N 31.053 90.787 -9.516  -1.611 1.385  -0.864 O15  GF1 7  
GF1 C13  C13  C 0 1 N N N 28.463 91.356 -10.288 -2.752 -0.939 1.339  C13  GF1 8  
GF1 C2   C2   C 0 1 N N S 26.980 92.472 -6.260  1.761  -1.109 0.452  C2   GF1 9  
GF1 C3   C3   C 0 1 N N R 26.119 91.224 -6.415  1.461  0.154  1.307  C3   GF1 10 
GF1 C9   C9   C 0 1 N N N 26.780 90.477 -7.534  -0.035 0.324  1.166  C9   GF1 11 
GF1 O11  O11  O 0 1 N N N 26.359 89.424 -7.992  -0.692 1.200  1.685  O11  GF1 12 
GF1 C1   C1   C 0 1 N N S 26.005 93.622 -6.507  2.624  -0.599 -0.741 C1   GF1 13 
GF1 C6   C6   C 0 1 N N N 25.588 93.682 -7.970  1.632  0.226  -1.617 C6   GF1 14 
GF1 C5   C5   C 0 1 N N N 24.724 92.429 -8.141  1.336  1.493  -0.784 C5   GF1 15 
GF1 C17  C17  C 0 1 N N N 24.739 93.059 -5.913  3.428  0.556  -0.047 C17  GF1 16 
GF1 C4   C4   C 0 1 N N R 24.751 91.804 -6.754  2.182  1.313  0.555  C4   GF1 17 
GF1 H12  H12  H 0 1 N N N 28.496 89.533 -9.131  -2.098 -1.622 -0.597 H12  GF1 18 
GF1 HO16 HO16 H 0 0 N N N 31.448 90.529 -7.348  -3.916 1.431  -1.506 HO16 GF1 19 
GF1 H13  H13  H 0 1 N N N 28.398 92.433 -10.075 -2.597 -0.077 1.988  H13  GF1 20 
GF1 H13A H13A H 0 0 N N N 29.282 91.172 -10.999 -3.810 -1.023 1.094  H13A GF1 21 
GF1 H13B H13B H 0 0 N N N 27.514 91.011 -10.724 -2.424 -1.843 1.851  H13B GF1 22 
GF1 H2   H2   H 0 1 N N N 27.479 92.655 -5.297  2.245  -1.906 1.017  H2   GF1 23 
GF1 H3   H3   H 0 1 N N N 26.013 90.536 -5.564  1.781  0.056  2.345  H3   GF1 24 
GF1 H1   H1   H 0 1 N N N 26.422 94.576 -6.151  3.216  -1.355 -1.258 H1   GF1 25 
GF1 H6   H6   H 0 1 N N N 25.021 94.598 -8.192  2.096  0.495  -2.566 H6   GF1 26 
GF1 H6A  H6A  H 0 1 N N N 26.445 93.708 -8.659  0.716  -0.340 -1.790 H6A  GF1 27 
GF1 H5   H5   H 0 1 N N N 23.700 92.681 -8.454  1.654  2.386  -1.323 H5   GF1 28 
GF1 H5A  H5A  H 0 1 N N N 25.095 91.753 -8.926  0.274  1.551  -0.544 H5A  GF1 29 
GF1 H17  H17  H 0 1 N N N 24.779 92.885 -4.828  4.074  0.184  0.748  H17  GF1 30 
GF1 H17A H17A H 0 0 N N N 23.837 93.687 -5.950  3.983  1.158  -0.768 H17A GF1 31 
GF1 H4   H4   H 0 1 N N N 23.973 91.036 -6.636  2.371  2.223  1.124  H4   GF1 32 
# 
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 
GF1 O10 C7   DOUB N N 1  
GF1 N8  C7   SING N N 2  
GF1 C7  C2   SING N N 3  
GF1 C12 N8   SING N N 4  
GF1 N8  C9   SING N N 5  
GF1 C13 C12  SING N N 6  
GF1 C12 C14  SING N N 7  
GF1 C12 H12  SING N N 8  
GF1 O15 C14  DOUB N N 9  
GF1 C14 O16  SING N N 10 
GF1 O16 HO16 SING N N 11 
GF1 C13 H13  SING N N 12 
GF1 C13 H13A SING N N 13 
GF1 C13 H13B SING N N 14 
GF1 C1  C2   SING N N 15 
GF1 C3  C2   SING N N 16 
GF1 C2  H2   SING N N 17 
GF1 C9  C3   SING N N 18 
GF1 C4  C3   SING N N 19 
GF1 C3  H3   SING N N 20 
GF1 O11 C9   DOUB N N 21 
GF1 C6  C1   SING N N 22 
GF1 C1  C17  SING N N 23 
GF1 C1  H1   SING N N 24 
GF1 C5  C6   SING N N 25 
GF1 C6  H6   SING N N 26 
GF1 C6  H6A  SING N N 27 
GF1 C5  C4   SING N N 28 
GF1 C5  H5   SING N N 29 
GF1 C5  H5A  SING N N 30 
GF1 C4  C17  SING N N 31 
GF1 C17 H17  SING N N 32 
GF1 C17 H17A SING N N 33 
GF1 C4  H4   SING N N 34 
# 
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 
GF1 SMILES           ACDLabs              10.04 O=C(O)C(N2C(=O)C3C1CCC(C1)C3C2=O)C                                                                                         
GF1 InChI            InChI                1.02b InChI=1/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1/f/h16H 
GF1 InChIKey         InChI                1.02b REFMTLIXGKZVDF-HHRJAUOFDC                                                                                                  
GF1 SMILES_CANONICAL CACTVS               3.341 C[C@H](N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)C(O)=O                                                                     
GF1 SMILES           CACTVS               3.341 C[CH](N1C(=O)[CH]2[CH]3CC[CH](C3)[CH]2C1=O)C(O)=O                                                                          
GF1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O                                                                    
GF1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)N1C(=O)C2C3CCC(C3)C2C1=O                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           GF1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "(2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid" 
# 
