data_GHE
# 
_chem_comp.id                                    GHE 
_chem_comp.name                                  "(2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxidanylidene-hexanoyl]pyrrolidine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H24 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-05-29 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        340.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GHE 
_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        4AVT 
_chem_comp.pdbx_subcomponent_list                "DPR 0L1 DPR" 
_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 
GHE N1   N1   N 0 1 N N N 79.575 230.599 118.060 4.305  -0.468 -0.375 N   DPR 1  
GHE C2   C2   C 0 1 N N R 80.067 230.994 119.333 5.635  0.159  -0.374 CA  DPR 2  
GHE C3   C3   C 0 1 N N N 80.540 229.770 119.970 6.677  -0.979 -0.401 CB  DPR 3  
GHE C4   C4   C 0 1 N N N 80.513 228.726 118.911 5.875  -2.171 -0.987 CG  DPR 4  
GHE C5   C5   C 0 1 N N N 79.470 229.189 117.975 4.472  -1.932 -0.370 CD  DPR 5  
GHE C1   C1   C 0 1 N N N 78.975 231.604 120.155 5.811  0.985  0.874  C   DPR 6  
GHE O2   O2   O 0 1 N N N 77.791 231.175 120.133 4.914  1.061  1.680  O   DPR 7  
GHE O1   O1   O 0 1 N N N 79.205 232.591 120.907 6.964  1.638  1.089  OXT DPR 8  
GHE C6   C6   C 0 1 N N N 79.215 231.498 116.966 3.128  0.189  -0.375 C2  0L1 9  
GHE O6   O6   O 0 1 N N N 79.303 232.701 117.057 3.109  1.401  -0.373 O2  0L1 10 
GHE C7   C7   C 0 1 N N N 78.675 230.921 115.681 1.834  -0.585 -0.376 C3  0L1 11 
GHE C8   C8   C 0 1 N N N 77.525 231.741 115.126 0.656  0.392  -0.375 C4  0L1 12 
GHE C9   C9   C 0 1 N N N 76.732 232.493 116.152 -0.657 -0.393 -0.377 C5  0L1 13 
GHE C10  C10  C 0 1 N N N 75.315 232.859 115.770 -1.835 0.584  -0.376 C6  0L1 14 
GHE C11  C11  C 0 1 N N N 75.140 233.488 114.413 -3.128 -0.189 -0.377 C7  0L1 15 
GHE O11  O11  O 0 1 N N N 75.113 232.805 113.412 -3.110 -1.402 -0.379 O4  0L1 16 
GHE N2   N2   N 0 1 N N N 75.021 234.901 114.290 -4.306 0.467  -0.377 N   DPR 17 
GHE C15  C15  C 0 1 N N R 74.997 235.849 115.351 -5.636 -0.159 -0.372 CA  DPR 18 
GHE C14  C14  C 0 1 N N N 73.976 236.824 114.884 -6.678 0.979  -0.400 CB  DPR 19 
GHE C13  C13  C 0 1 N N N 73.799 236.579 113.413 -5.877 2.169  -0.990 CG  DPR 20 
GHE C12  C12  C 0 1 N N N 74.817 235.556 113.052 -4.473 1.932  -0.375 CD  DPR 21 
GHE C16  C16  C 0 1 N N N 76.276 236.547 115.645 -5.810 -0.983 0.877  C   DPR 22 
GHE O16  O16  O 0 1 N N N 76.258 237.670 116.208 -4.917 -1.046 1.689  O   DPR 23 
GHE O17  O17  O 0 1 N N N 77.403 236.051 115.360 -6.957 -1.647 1.089  OXT DPR 24 
GHE H2   H2   H 0 1 N N N 80.894 231.711 119.226 5.749  0.787  -1.257 HA  DPR 25 
GHE H31C H31C H 0 0 N N N 81.564 229.906 120.348 7.514  -0.721 -1.051 HB2 DPR 26 
GHE H32C H32C H 0 0 N N N 79.876 229.490 120.801 7.026  -1.207 0.606  HB3 DPR 27 
GHE H41C H41C H 0 0 N N N 81.488 228.657 118.406 5.841  -2.122 -2.076 HG2 DPR 28 
GHE H42C H42C H 0 0 N N N 80.249 227.746 119.336 6.290  -3.122 -0.654 HG3 DPR 29 
GHE H51C H51C H 0 0 N N N 79.671 228.838 116.952 4.434  -2.320 0.648  HD2 DPR 30 
GHE H52C H52C H 0 0 N N N 78.474 228.846 118.291 3.703  -2.401 -0.984 HD3 DPR 31 
GHE H1   H1   H 0 1 N N N 78.403 232.849 121.346 7.030  2.155  1.904  HXT DPR 32 
GHE H71C H71C H 0 0 N N N 79.484 230.895 114.936 1.786  -1.211 -1.267 H2  0L1 33 
GHE H72C H72C H 0 0 N N N 78.321 229.898 115.873 1.786  -1.213 0.513  H3  0L1 34 
GHE H81C H81C H 0 0 N N N 77.938 232.469 114.412 0.704  1.019  0.515  H4  0L1 35 
GHE H82C H82C H 0 0 N N N 76.842 231.058 114.599 0.705  1.021  -1.265 H5  0L1 36 
GHE H91C H91C H 0 0 N N N 76.685 231.873 117.059 -0.705 -1.019 -1.268 H6  0L1 37 
GHE H92C H92C H 0 0 N N N 77.271 233.426 116.374 -0.706 -1.021 0.512  H7  0L1 38 
GHE H101 H101 H 0 0 N N N 74.711 231.940 115.796 -1.787 1.210  0.515  H8  0L1 39 
GHE H102 H102 H 0 0 N N N 74.936 233.568 116.521 -1.786 1.212  -1.265 H9  0L1 40 
GHE H15  H15  H 0 1 N N N 74.635 235.368 116.271 -5.751 -0.792 -1.252 HA  DPR 41 
GHE H141 H141 H 0 0 N N N 74.324 237.853 115.059 -7.516 0.719  -1.048 HB2 DPR 42 
GHE H142 H142 H 0 0 N N N 73.026 236.663 115.414 -7.027 1.206  0.607  HB3 DPR 43 
GHE H131 H131 H 0 0 N N N 73.969 237.506 112.846 -5.844 2.117  -2.078 HG2 DPR 44 
GHE H132 H132 H 0 0 N N N 72.786 236.203 113.206 -6.292 3.121  -0.659 HG3 DPR 45 
GHE H121 H121 H 0 0 N N N 75.744 236.024 112.689 -4.432 2.317  0.644  HD2 DPR 46 
GHE H122 H122 H 0 0 N N N 74.434 234.861 112.290 -3.705 2.402  -0.990 HD3 DPR 47 
GHE H17  H17  H 0 1 N N N 78.090 236.646 115.636 -7.022 -2.162 1.905  HXT DPR 48 
# 
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 
GHE C1  O1   SING N N 1  
GHE C1  O2   DOUB N N 2  
GHE C1  C2   SING N N 3  
GHE C2  C3   SING N N 4  
GHE C2  N1   SING N N 5  
GHE C3  C4   SING N N 6  
GHE C4  C5   SING N N 7  
GHE C5  N1   SING N N 8  
GHE N1  C6   SING N N 9  
GHE C6  O6   DOUB N N 10 
GHE C6  C7   SING N N 11 
GHE C7  C8   SING N N 12 
GHE C8  C9   SING N N 13 
GHE C9  C10  SING N N 14 
GHE C10 C11  SING N N 15 
GHE C11 O11  DOUB N N 16 
GHE C11 N2   SING N N 17 
GHE N2  C12  SING N N 18 
GHE N2  C15  SING N N 19 
GHE C12 C13  SING N N 20 
GHE C13 C14  SING N N 21 
GHE C14 C15  SING N N 22 
GHE C15 C16  SING N N 23 
GHE C16 O16  DOUB N N 24 
GHE C16 O17  SING N N 25 
GHE O1  H1   SING N N 26 
GHE C2  H2   SING N N 27 
GHE C3  H31C SING N N 28 
GHE C3  H32C SING N N 29 
GHE C4  H41C SING N N 30 
GHE C4  H42C SING N N 31 
GHE C5  H51C SING N N 32 
GHE C5  H52C SING N N 33 
GHE C7  H71C SING N N 34 
GHE C7  H72C SING N N 35 
GHE C8  H81C SING N N 36 
GHE C8  H82C SING N N 37 
GHE C9  H91C SING N N 38 
GHE C9  H92C SING N N 39 
GHE C10 H101 SING N N 40 
GHE C10 H102 SING N N 41 
GHE C12 H121 SING N N 42 
GHE C12 H122 SING N N 43 
GHE C15 H15  SING N N 44 
GHE C13 H131 SING N N 45 
GHE C13 H132 SING N N 46 
GHE C14 H141 SING N N 47 
GHE C14 H142 SING N N 48 
GHE O17 H17  SING N N 49 
# 
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 
GHE SMILES           ACDLabs              12.01 "O=C(N1C(C(=O)O)CCC1)CCCCC(=O)N2C(C(=O)O)CCC2"                                                                                               
GHE InChI            InChI                1.03  "InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1" 
GHE InChIKey         InChI                1.03  HZLAWYIBLZNRFZ-VXGBXAGGSA-N                                                                                                                  
GHE SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N2CCC[C@@H]2C(O)=O"                                                                                          
GHE SMILES           CACTVS               3.385 "OC(=O)[CH]1CCCN1C(=O)CCCCC(=O)N2CCC[CH]2C(O)=O"                                                                                             
GHE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1C[C@@H](N(C1)C(=O)CCCCC(=O)N2CCC[C@@H]2C(=O)O)C(=O)O"                                                                                     
GHE SMILES           "OpenEye OEToolkits" 1.9.2 "C1CC(N(C1)C(=O)CCCCC(=O)N2CCCC2C(=O)O)C(=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 
GHE "SYSTEMATIC NAME" ACDLabs              12.01 
;(2R,2'R)-1,1'-(1,6-dioxohexane-1,6-diyl)dipyrrolidine-2-carboxylic acid (non-preferred name)
;
GHE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxidanylidene-hexanoyl]pyrrolidine-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GHE "Create component"  2012-05-29 EBI  
GHE "Initial release"   2013-06-19 RCSB 
GHE "Modify descriptor" 2014-09-05 RCSB 
# 
