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                    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                        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 InChI            InChI                1.02b InChI=1/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)/f/h19,22H 
NOX InChIKey         InChI                1.02b RKJXWOJUCCBWSC-YGZLFCMACJ                                                                                                                
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                                                                                             
# 
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" 
# 
