data_NOX # _chem_comp.id NOX _chem_comp.name "N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _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 334.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NOX _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 35C8 _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 NOX N1 N1 N 1 1 N N N 30.052 -13.367 -1.737 -5.210 -0.426 0.247 N1 NOX 1 NOX C2 C2 C 0 1 N N N 31.237 -12.701 -1.008 -5.725 0.358 -0.882 C2 NOX 2 NOX C3 C3 C 0 1 N N N 30.776 -11.413 -0.350 -7.132 -0.125 -1.243 C3 NOX 3 NOX C4 C4 C 0 1 N N N 29.663 -11.674 0.654 -8.053 0.056 -0.033 C4 NOX 4 NOX C5 C5 C 0 1 N N N 28.493 -12.463 0.026 -7.467 -0.704 1.160 C5 NOX 5 NOX C6 C6 C 0 1 N N N 28.950 -13.719 -0.733 -6.048 -0.200 1.431 C6 NOX 6 NOX O7 O7 O -1 1 N N N 29.530 -12.494 -2.714 -5.230 -1.847 -0.099 O7 NOX 7 NOX C8 C8 C 0 1 N N N 30.544 -14.637 -2.468 -3.831 -0.013 0.539 C8 NOX 8 NOX C9 C9 C 0 1 N N N 31.051 -15.728 -1.523 -2.983 -0.134 -0.730 C9 NOX 9 NOX C10 C10 C 0 1 Y N N 31.516 -16.871 -2.395 -1.568 0.290 -0.430 C10 NOX 10 NOX C11 C11 C 0 1 Y N N 32.873 -17.087 -2.627 -0.644 -0.645 -0.002 C11 NOX 11 NOX C12 C12 C 0 1 Y N N 33.313 -18.127 -3.483 0.653 -0.261 0.273 C12 NOX 12 NOX C13 C13 C 0 1 Y N N 32.386 -18.979 -4.120 1.029 1.067 0.119 C13 NOX 13 NOX C14 C14 C 0 1 Y N N 31.008 -18.756 -3.865 0.098 2.005 -0.306 C14 NOX 14 NOX C15 C15 C 0 1 Y N N 30.591 -17.715 -3.020 -1.197 1.613 -0.585 C15 NOX 15 NOX N16 N16 N 0 1 N N N 32.761 -19.921 -5.195 2.343 1.460 0.397 N16 NOX 16 NOX C17 C17 C 0 1 N N N 34.021 -20.055 -5.734 3.371 0.645 0.086 C17 NOX 17 NOX O18 O18 O 0 1 N N N 34.916 -19.287 -5.401 3.166 -0.382 -0.526 O18 NOX 18 NOX C19 C19 C 0 1 N N N 34.288 -21.084 -6.844 4.774 1.011 0.497 C19 NOX 19 NOX C20 C20 C 0 1 N N N 35.399 -20.628 -7.814 5.743 -0.075 0.024 C20 NOX 20 NOX C21 C21 C 0 1 N N N 36.318 -21.761 -8.314 7.167 0.296 0.442 C21 NOX 21 NOX C22 C22 C 0 1 N N N 37.809 -21.366 -8.336 8.122 -0.773 -0.024 C22 NOX 22 NOX O23 O23 O 0 1 N N N 38.205 -20.440 -7.591 9.434 -0.659 0.233 O23 NOX 23 NOX O24 O24 O 0 1 N N N 38.591 -21.980 -9.094 7.705 -1.733 -0.627 O24 NOX 24 NOX H21 1H2 H 0 1 N N N 31.724 -13.392 -0.281 -5.763 1.412 -0.607 H21 NOX 25 NOX H22 2H2 H 0 1 N N N 32.107 -12.538 -1.684 -5.066 0.230 -1.741 H22 NOX 26 NOX H31 1H3 H 0 1 N N N 31.627 -10.863 0.115 -7.096 -1.179 -1.519 H31 NOX 27 NOX H32 2H3 H 0 1 N N N 30.474 -10.651 -1.106 -7.513 0.458 -2.082 H32 NOX 28 NOX H41 1H4 H 0 1 N N N 30.051 -12.183 1.566 -9.042 -0.338 -0.266 H41 NOX 29 NOX H42 2H4 H 0 1 N N N 29.307 -10.725 1.120 -8.129 1.116 0.211 H42 NOX 30 NOX H51 1H5 H 0 1 N N N 27.729 -12.720 0.796 -7.438 -1.770 0.935 H51 NOX 31 NOX H52 2H5 H 0 1 N N N 27.877 -11.804 -0.630 -8.088 -0.534 2.040 H52 NOX 32 NOX H61 1H6 H 0 1 N N N 28.095 -14.242 -1.221 -5.628 -0.739 2.281 H61 NOX 33 NOX H62 2H6 H 0 1 N N N 29.266 -14.531 -0.038 -6.077 0.866 1.657 H62 NOX 34 NOX H81 1H8 H 0 1 N N N 29.750 -15.036 -3.142 -3.416 -0.656 1.315 H81 NOX 35 NOX H82 2H8 H 0 1 N N N 31.320 -14.380 -3.226 -3.826 1.021 0.882 H82 NOX 36 NOX H91 1H9 H 0 1 N N N 31.832 -15.368 -0.813 -3.398 0.509 -1.506 H91 NOX 37 NOX H92 2H9 H 0 1 N N N 30.299 -16.034 -0.758 -2.988 -1.168 -1.073 H92 NOX 38 NOX H11 H11 H 0 1 N N N 33.605 -16.429 -2.128 -0.938 -1.678 0.118 H11 NOX 39 NOX H12 H12 H 0 1 N N N 34.392 -18.275 -3.655 1.374 -0.991 0.608 H12 NOX 40 NOX H14 H14 H 0 1 N N N 30.247 -19.403 -4.332 0.387 3.038 -0.427 H14 NOX 41 NOX H15 H15 H 0 1 N N N 29.513 -17.556 -2.843 -1.921 2.341 -0.920 H15 NOX 42 NOX HN6 HN6 H 0 1 N N N 32.073 -20.548 -5.611 2.515 2.320 0.813 HN6 NOX 43 NOX H191 1H19 H 0 0 N N N 34.515 -22.087 -6.415 4.824 1.095 1.583 H191 NOX 44 NOX H192 2H19 H 0 0 N N N 33.351 -21.333 -7.394 5.048 1.964 0.046 H192 NOX 45 NOX H201 1H20 H 0 0 N N N 34.958 -20.076 -8.677 5.693 -0.159 -1.061 H201 NOX 46 NOX H202 2H20 H 0 0 N N N 36.004 -19.812 -7.354 5.468 -1.028 0.476 H202 NOX 47 NOX H211 1H21 H 0 0 N N N 36.162 -22.690 -7.718 7.217 0.380 1.528 H211 NOX 48 NOX H212 2H21 H 0 0 N N N 35.989 -22.127 -9.314 7.441 1.250 -0.009 H212 NOX 49 NOX HO3 HO3 H 0 1 N N N 39.123 -20.196 -7.604 10.047 -1.345 -0.066 HO3 NOX 50 # 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 NOX N1 C2 SING N N 1 NOX N1 C6 SING N N 2 NOX N1 O7 SING N N 3 NOX N1 C8 SING N N 4 NOX C2 C3 SING N N 5 NOX C2 H21 SING N N 6 NOX C2 H22 SING N N 7 NOX C3 C4 SING N N 8 NOX C3 H31 SING N N 9 NOX C3 H32 SING N N 10 NOX C4 C5 SING N N 11 NOX C4 H41 SING N N 12 NOX C4 H42 SING N N 13 NOX C5 C6 SING N N 14 NOX C5 H51 SING N N 15 NOX C5 H52 SING N N 16 NOX C6 H61 SING N N 17 NOX C6 H62 SING N N 18 NOX C8 C9 SING N N 19 NOX C8 H81 SING N N 20 NOX C8 H82 SING N N 21 NOX C9 C10 SING N N 22 NOX C9 H91 SING N N 23 NOX C9 H92 SING N N 24 NOX C10 C11 DOUB Y N 25 NOX C10 C15 SING Y N 26 NOX C11 C12 SING Y N 27 NOX C11 H11 SING N N 28 NOX C12 C13 DOUB Y N 29 NOX C12 H12 SING N N 30 NOX C13 C14 SING Y N 31 NOX C13 N16 SING N N 32 NOX C14 C15 DOUB Y N 33 NOX C14 H14 SING N N 34 NOX C15 H15 SING N N 35 NOX N16 C17 SING N N 36 NOX N16 HN6 SING N N 37 NOX C17 O18 DOUB N N 38 NOX C17 C19 SING N N 39 NOX C19 C20 SING N N 40 NOX C19 H191 SING N N 41 NOX C19 H192 SING N N 42 NOX C20 C21 SING N N 43 NOX C20 H201 SING N N 44 NOX C20 H202 SING N N 45 NOX C21 C22 SING N N 46 NOX C21 H211 SING N N 47 NOX C21 H212 SING N N 48 NOX C22 O23 SING N N 49 NOX C22 O24 DOUB N N 50 NOX O23 HO3 SING N N 51 # 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 NOX SMILES ACDLabs 10.04 "[O-][N+]2(CCc1ccc(NC(=O)CCCC(=O)O)cc1)CCCCC2" NOX SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1" NOX SMILES CACTVS 3.341 "OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1" NOX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC[N+]2(CCCCC2)[O-])NC(=O)CCCC(=O)O" NOX SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC[N+]2(CCCCC2)[O-])NC(=O)CCCC(=O)O" NOX InChI InChI 1.03 "InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)" NOX InChIKey InChI 1.03 RKJXWOJUCCBWSC-UHFFFAOYSA-N # 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 NOX "SYSTEMATIC NAME" ACDLabs 10.04 "5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid" NOX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[[4-[2-(1-oxidopiperidin-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 NOX "Create component" 1999-07-08 RCSB NOX "Modify descriptor" 2011-06-04 RCSB #