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 2011-06-04 _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 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" GEP InChI InChI 1.03 "InChI=1S/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" GEP InChIKey InChI 1.03 OKJUVEGXNINONS-UHFFFAOYSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GEP "Create component" 1999-07-08 RCSB GEP "Modify descriptor" 2011-06-04 RCSB #