data_GEP
# 
_chem_comp.id                                    GEP 
_chem_comp.name                                  "N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H29 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        333.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GEP 
_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        25C8 
_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 
GEP N1   N1   N 1 1 N N N 30.452 -13.021 -1.552 5.264  -0.035 -0.141 N1   GEP 1  
GEP C2   C2   C 0 1 N N N 31.387 -12.584 -0.415 5.321  -1.413 0.360  C2   GEP 2  
GEP C3   C3   C 0 1 N N N 30.840 -11.319 0.244  6.760  -1.760 0.748  C3   GEP 3  
GEP C4   C4   C 0 1 N N N 29.456 -11.555 0.824  7.662  -1.624 -0.483 C4   GEP 4  
GEP C5   C5   C 0 1 N N N 28.485 -12.136 -0.205 7.537  -0.204 -1.040 C5   GEP 5  
GEP C6   C6   C 0 1 N N N 29.061 -13.344 -0.977 6.070  0.085  -1.362 C6   GEP 6  
GEP C7   C7   C 0 1 N N N 30.348 -11.888 -2.579 5.790  0.878  0.883  C7   GEP 7  
GEP C8   C8   C 0 1 N N N 31.033 -14.252 -2.283 3.870  0.318  -0.439 C8   GEP 8  
GEP C9   C9   C 0 1 N N N 30.868 -15.555 -1.491 3.030  0.196  0.834  C9   GEP 9  
GEP C10  C10  C 0 1 Y N N 31.385 -16.672 -2.357 1.599  0.558  0.528  C10  GEP 10 
GEP C11  C11  C 0 1 Y N N 32.751 -16.820 -2.576 0.711  -0.422 0.125  C11  GEP 11 
GEP C12  C12  C 0 1 Y N N 33.242 -17.815 -3.433 -0.601 -0.095 -0.156 C12  GEP 12 
GEP C13  C13  C 0 1 Y N N 32.365 -18.693 -4.090 -1.028 1.221  -0.033 C13  GEP 13 
GEP C14  C14  C 0 1 Y N N 30.988 -18.551 -3.858 -0.134 2.203  0.372  C14  GEP 14 
GEP C15  C15  C 0 1 Y N N 30.511 -17.545 -2.997 1.176  1.868  0.656  C15  GEP 15 
GEP N16  N16  N 0 1 N N N 32.851 -19.654 -5.101 -2.357 1.557  -0.316 N16  GEP 16 
GEP C17  C17  C 0 1 N N N 34.182 -19.738 -5.478 -3.344 0.678  -0.055 C17  GEP 17 
GEP O18  O18  O 0 1 N N N 35.022 -18.992 -4.990 -3.094 -0.363 0.517  O18  GEP 18 
GEP C19  C19  C 0 1 N N N 34.614 -20.744 -6.523 -4.759 0.987  -0.472 C19  GEP 19 
GEP C20  C20  C 0 1 N N N 36.015 -20.445 -7.081 -5.676 -0.166 -0.059 C20  GEP 20 
GEP C21  C21  C 0 1 N N N 36.396 -21.403 -8.218 -7.112 0.148  -0.483 C21  GEP 21 
GEP C22  C22  C 0 1 N N N 37.903 -21.524 -8.420 -8.016 -0.987 -0.077 C22  GEP 22 
GEP O23  O23  O 0 1 N N N 38.660 -20.653 -7.929 -9.329 -0.930 -0.348 O23  GEP 23 
GEP O24  O24  O 0 1 N N N 38.329 -22.498 -9.077 -7.558 -1.949 0.494  O24  GEP 24 
GEP H21  1H2  H 0 1 N N N 31.560 -13.401 0.323  4.676  -1.509 1.233  H21  GEP 25 
GEP H22  2H2  H 0 1 N N N 32.438 -12.455 -0.762 4.981  -2.096 -0.419 H22  GEP 26 
GEP H31  1H3  H 0 1 N N N 31.543 -10.920 1.011  6.801  -2.785 1.117  H31  GEP 27 
GEP H32  2H3  H 0 1 N N N 30.847 -10.454 -0.460 7.102  -1.078 1.526  H32  GEP 28 
GEP H41  1H4  H 0 1 N N N 29.505 -12.194 1.735  7.352  -2.342 -1.242 H41  GEP 29 
GEP H42  2H4  H 0 1 N N N 29.047 -10.623 1.281  8.697  -1.815 -0.199 H42  GEP 30 
GEP H51  1H5  H 0 1 N N N 27.512 -12.399 0.273  8.133  -0.116 -1.949 H51  GEP 31 
GEP H52  2H5  H 0 1 N N N 28.136 -11.345 -0.910 7.895  0.511  -0.299 H52  GEP 32 
GEP H61  1H6  H 0 1 N N N 28.360 -13.696 -1.769 5.713  -0.629 -2.104 H61  GEP 33 
GEP H62  2H6  H 0 1 N N N 29.080 -14.263 -0.346 5.977  1.096  -1.760 H62  GEP 34 
GEP H71  1H7  H 0 1 N N N 29.669 -12.205 -3.404 5.742  1.903  0.515  H71  GEP 35 
GEP H72  2H7  H 0 1 N N N 30.031 -10.924 -2.116 5.193  0.790  1.790  H72  GEP 36 
GEP H73  3H7  H 0 1 N N N 31.346 -11.561 -2.952 6.826  0.619  1.103  H73  GEP 37 
GEP H81  1H8  H 0 1 N N N 30.597 -14.349 -3.304 3.825  1.342  -0.808 H81  GEP 38 
GEP H82  2H8  H 0 1 N N N 32.101 -14.085 -2.555 3.478  -0.359 -1.199 H82  GEP 39 
GEP H91  1H9  H 0 1 N N N 31.353 -15.520 -0.487 3.074  -0.828 1.203  H91  GEP 40 
GEP H92  2H9  H 0 1 N N N 29.823 -15.722 -1.139 3.421  0.873  1.593  H92  GEP 41 
GEP H11  H11  H 0 1 N N N 33.453 -16.140 -2.064 1.043  -1.445 0.029  H11  GEP 42 
GEP H12  H12  H 0 1 N N N 34.329 -17.908 -3.592 -1.294 -0.860 -0.471 H12  GEP 43 
GEP H14  H14  H 0 1 N N N 30.277 -19.233 -4.354 -0.463 3.227  0.469  H14  GEP 44 
GEP H15  H15  H 0 1 N N N 29.427 -17.438 -2.819 1.872  2.631  0.971  H15  GEP 45 
GEP HN6  HN6  H 0 1 N N N 32.223 -20.305 -5.572 -2.567 2.422  -0.701 HN6  GEP 46 
GEP H191 1H19 H 0 0 N N N 34.552 -21.785 -6.128 -5.088 1.905  0.014  H191 GEP 47 
GEP H192 2H19 H 0 0 N N N 33.862 -20.819 -7.343 -4.799 1.114  -1.554 H192 GEP 48 
GEP H201 1H20 H 0 0 N N N 36.104 -19.380 -7.401 -5.347 -1.084 -0.545 H201 GEP 49 
GEP H202 2H20 H 0 0 N N N 36.782 -20.450 -6.272 -5.636 -0.293 1.023  H202 GEP 50 
GEP H211 1H21 H 0 0 N N N 35.934 -22.406 -8.063 -7.442 1.067  0.003  H211 GEP 51 
GEP H212 2H21 H 0 0 N N N 35.890 -21.112 -9.168 -7.152 0.275  -1.565 H212 GEP 52 
GEP HO3  HO3  H 0 1 N N N 39.598 -20.728 -8.054 -9.909 -1.658 -0.087 HO3  GEP 53 
# 
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 
GEP N1  C2   SING N N 1  
GEP N1  C6   SING N N 2  
GEP N1  C7   SING N N 3  
GEP N1  C8   SING N N 4  
GEP C2  C3   SING N N 5  
GEP C2  H21  SING N N 6  
GEP C2  H22  SING N N 7  
GEP C3  C4   SING N N 8  
GEP C3  H31  SING N N 9  
GEP C3  H32  SING N N 10 
GEP C4  C5   SING N N 11 
GEP C4  H41  SING N N 12 
GEP C4  H42  SING N N 13 
GEP C5  C6   SING N N 14 
GEP C5  H51  SING N N 15 
GEP C5  H52  SING N N 16 
GEP C6  H61  SING N N 17 
GEP C6  H62  SING N N 18 
GEP C7  H71  SING N N 19 
GEP C7  H72  SING N N 20 
GEP C7  H73  SING N N 21 
GEP C8  C9   SING N N 22 
GEP C8  H81  SING N N 23 
GEP C8  H82  SING N N 24 
GEP C9  C10  SING N N 25 
GEP C9  H91  SING N N 26 
GEP C9  H92  SING N N 27 
GEP C10 C11  DOUB Y N 28 
GEP C10 C15  SING Y N 29 
GEP C11 C12  SING Y N 30 
GEP C11 H11  SING N N 31 
GEP C12 C13  DOUB Y N 32 
GEP C12 H12  SING N N 33 
GEP C13 C14  SING Y N 34 
GEP C13 N16  SING N N 35 
GEP C14 C15  DOUB Y N 36 
GEP C14 H14  SING N N 37 
GEP C15 H15  SING N N 38 
GEP N16 C17  SING N N 39 
GEP N16 HN6  SING N N 40 
GEP C17 O18  DOUB N N 41 
GEP C17 C19  SING N N 42 
GEP C19 C20  SING N N 43 
GEP C19 H191 SING N N 44 
GEP C19 H192 SING N N 45 
GEP C20 C21  SING N N 46 
GEP C20 H201 SING N N 47 
GEP C20 H202 SING N N 48 
GEP C21 C22  SING N N 49 
GEP C21 H211 SING N N 50 
GEP C21 H212 SING N N 51 
GEP C22 O23  SING N N 52 
GEP C22 O24  DOUB N N 53 
GEP O23 HO3  SING N N 54 
# 
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 
GEP SMILES           ACDLabs              10.04 O=C(O)CCCC(=O)Nc1ccc(cc1)CC[N+]2(CCCCC2)C                                                                                                                    
GEP InChI            InChI                1.02b InChI=1/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1/fC19H29N2O3/h20,23H/q+1 
GEP InChIKey         InChI                1.02b OKJUVEGXNINONS-YKPJHETJCE                                                                                                                                    
GEP SMILES_CANONICAL CACTVS               3.341 C[N+]1(CCCCC1)CCc2ccc(NC(=O)CCCC(O)=O)cc2                                                                                                                    
GEP SMILES           CACTVS               3.341 C[N+]1(CCCCC1)CCc2ccc(NC(=O)CCCC(O)=O)cc2                                                                                                                    
GEP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N+]1(CCCCC1)CCc2ccc(cc2)NC(=O)CCCC(=O)O                                                                                                                    
GEP SMILES           "OpenEye OEToolkits" 1.5.0 C[N+]1(CCCCC1)CCc2ccc(cc2)NC(=O)CCCC(=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 
GEP "SYSTEMATIC NAME" ACDLabs              10.04 1-(2-{4-[(4-carboxybutanoyl)amino]phenyl}ethyl)-1-methylpiperidinium              
GEP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]amino]-5-oxo-pentanoic acid" 
# 
