data_KHA
# 
_chem_comp.id                                    KHA 
_chem_comp.name                                  1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-METHYLPIPERIDINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H25 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2004-02-05 
_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                        277.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KHA 
_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        1UWG 
_chem_comp.pdbx_subcomponent_list                ? 
_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 
KHA O1   O1   O 0 1 N N N 12.923 -13.387 42.204 -3.529 1.751  1.080  O1   KHA 1  
KHA C8   C8   C 0 1 N N N 13.319 -13.177 43.345 -3.086 0.889  0.346  C8   KHA 2  
KHA N1   N1   N 0 1 N N N 13.352 -14.145 44.267 -3.895 -0.089 -0.109 N1   KHA 3  
KHA C9   C9   C 0 1 N N N 12.928 -15.528 44.067 -5.306 -0.113 0.282  C9   KHA 4  
KHA C10  C10  C 0 1 N N N 13.378 -16.341 45.277 -5.994 -1.316 -0.366 C10  KHA 5  
KHA O2   O2   O 0 1 N N N 14.792 -16.404 45.323 -5.436 -2.523 0.158  O2   KHA 6  
KHA C6   C6   C 0 1 Y N N 13.801 -11.805 43.734 -1.662 0.914  -0.049 C6   KHA 7  
KHA C3   C3   C 0 1 Y N N 14.411 -10.989 42.783 -0.822 1.925  0.420  C3   KHA 8  
KHA C1   C1   C 0 1 Y N N 14.863 -9.719  43.146 0.507  1.942  0.048  C1   KHA 9  
KHA C2   C2   C 0 1 Y N N 13.647 -11.345 45.049 -1.151 -0.075 -0.892 C2   KHA 10 
KHA C5   C5   C 0 1 Y N N 14.099 -10.076 45.412 0.178  -0.043 -1.260 C5   KHA 11 
KHA C4   C4   C 0 1 Y N N 14.710 -9.262  44.457 1.007  0.959  -0.787 C4   KHA 12 
KHA C7   C7   C 0 1 N N N 15.217 -7.884  44.841 2.459  0.984  -1.190 C7   KHA 13 
KHA N2   N2   N 1 1 N N N 16.709 -7.885  44.933 3.249  0.217  -0.218 N2   KHA 14 
KHA C11  C11  C 0 1 N N N 17.243 -8.763  43.891 3.099  0.816  1.115  C11  KHA 15 
KHA C16  C16  C 0 1 N N N 17.219 -8.484  46.193 4.664  0.245  -0.609 C16  KHA 16 
KHA C15  C15  C 0 1 N N N 17.250 -6.528  44.683 2.769  -1.169 -0.186 C15  KHA 17 
KHA C13  C13  C 0 1 N N N 17.064 -5.587  45.874 3.534  -1.954 0.881  C13  KHA 18 
KHA C14  C14  C 0 1 N N N 17.796 -6.165  47.078 5.029  -1.938 0.546  C14  KHA 19 
KHA C12  C12  C 0 1 N N N 17.263 -7.561  47.409 5.502  -0.485 0.442  C12  KHA 20 
KHA H1   H1   H 0 1 N N N 13.704 -13.895 45.191 -3.542 -0.776 -0.695 H1   KHA 21 
KHA H9C1 1H9C H 0 0 N N N 13.290 -15.954 43.103 -5.382 -0.192 1.367  H9C1 KHA 22 
KHA H9C2 2H9C H 0 0 N N N 11.834 -15.619 43.869 -5.791 0.805  -0.050 H9C2 KHA 23 
KHA H101 1H10 H 0 0 N N N 12.915 -17.355 45.294 -7.062 -1.285 -0.148 H101 KHA 24 
KHA H102 2H10 H 0 0 N N N 12.947 -15.948 46.227 -5.843 -1.284 -1.445 H102 KHA 25 
KHA H2   H2   H 0 1 N N N 15.072 -16.910 46.076 -5.897 -3.255 -0.275 H2   KHA 26 
KHA H3   H3   H 0 1 N N N 14.536 -11.345 41.747 -1.211 2.693  1.072  H3   KHA 27 
KHA HB   HB   H 0 1 N N N 15.344 -9.072  42.393 1.158  2.724  0.411  HB   KHA 28 
KHA HA   HA   H 0 1 N N N 13.165 -11.991 45.802 -1.795 -0.860 -1.258 HA   KHA 29 
KHA H5   H5   H 0 1 N N N 13.974 -9.718  46.448 0.575  -0.807 -1.912 H5   KHA 30 
KHA H7C1 1H7C H 0 0 N N N 14.743 -7.514  45.780 2.812  2.015  -1.212 H7C1 KHA 31 
KHA H7C2 2H7C H 0 0 N N N 14.844 -7.096  44.146 2.570  0.540  -2.179 H7C2 KHA 32 
KHA H111 1H11 H 0 0 N N N 18.356 -8.764  43.960 3.450  1.848  1.091  H111 KHA 33 
KHA H112 2H11 H 0 0 N N N 16.879 -8.488  42.874 2.049  0.796  1.406  H112 KHA 34 
KHA H113 3H11 H 0 0 N N N 16.812 -9.790  43.937 3.688  0.249  1.837  H113 KHA 35 
KHA H161 1H16 H 0 0 N N N 18.228 -8.927  46.019 4.783  -0.247 -1.574 H161 KHA 36 
KHA H162 2H16 H 0 0 N N N 16.635 -9.402  46.437 4.999  1.280  -0.685 H162 KHA 37 
KHA H151 1H15 H 0 0 N N N 16.814 -6.089  43.755 1.705  -1.179 0.049  H151 KHA 38 
KHA H152 2H15 H 0 0 N N N 18.321 -6.576  44.375 2.929  -1.631 -1.160 H152 KHA 39 
KHA H131 1H13 H 0 0 N N N 15.990 -5.380  46.089 3.177  -2.984 0.902  H131 KHA 40 
KHA H132 2H13 H 0 0 N N N 17.381 -4.543  45.645 3.375  -1.494 1.856  H132 KHA 41 
KHA H141 1H14 H 0 0 N N N 18.901 -6.167  46.930 5.194  -2.444 -0.405 H141 KHA 42 
KHA H142 2H14 H 0 0 N N N 17.748 -5.483  47.959 5.584  -2.447 1.333  H142 KHA 43 
KHA H121 1H12 H 0 0 N N N 17.845 -8.024  48.240 6.552  -0.465 0.149  H121 KHA 44 
KHA H122 2H12 H 0 0 N N N 16.264 -7.500  47.900 5.384  0.006  1.408  H122 KHA 45 
# 
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 
KHA O1  C8   DOUB N N 1  
KHA C8  N1   SING N N 2  
KHA C8  C6   SING N N 3  
KHA N1  C9   SING N N 4  
KHA N1  H1   SING N N 5  
KHA C9  C10  SING N N 6  
KHA C9  H9C1 SING N N 7  
KHA C9  H9C2 SING N N 8  
KHA C10 O2   SING N N 9  
KHA C10 H101 SING N N 10 
KHA C10 H102 SING N N 11 
KHA O2  H2   SING N N 12 
KHA C6  C3   DOUB Y N 13 
KHA C6  C2   SING Y N 14 
KHA C3  C1   SING Y N 15 
KHA C3  H3   SING N N 16 
KHA C1  C4   DOUB Y N 17 
KHA C1  HB   SING N N 18 
KHA C2  C5   DOUB Y N 19 
KHA C2  HA   SING N N 20 
KHA C5  C4   SING Y N 21 
KHA C5  H5   SING N N 22 
KHA C4  C7   SING N N 23 
KHA C7  N2   SING N N 24 
KHA C7  H7C1 SING N N 25 
KHA C7  H7C2 SING N N 26 
KHA N2  C11  SING N N 27 
KHA N2  C16  SING N N 28 
KHA N2  C15  SING N N 29 
KHA C11 H111 SING N N 30 
KHA C11 H112 SING N N 31 
KHA C11 H113 SING N N 32 
KHA C16 C12  SING N N 33 
KHA C16 H161 SING N N 34 
KHA C16 H162 SING N N 35 
KHA C15 C13  SING N N 36 
KHA C15 H151 SING N N 37 
KHA C15 H152 SING N N 38 
KHA C13 C14  SING N N 39 
KHA C13 H131 SING N N 40 
KHA C13 H132 SING N N 41 
KHA C14 C12  SING N N 42 
KHA C14 H141 SING N N 43 
KHA C14 H142 SING N N 44 
KHA C12 H121 SING N N 45 
KHA C12 H122 SING N N 46 
# 
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 
KHA SMILES           ACDLabs              10.04 O=C(NCCO)c1ccc(cc1)C[N+]2(CCCCC2)C                                                                                            
KHA InChI            InChI                1.02b InChI=1/C16H24N2O2/c1-18(10-3-2-4-11-18)13-14-5-7-15(8-6-14)16(20)17-9-12-19/h5-8,19H,2-4,9-13H2,1H3/p+1/fC16H25N2O2/h17H/q+1 
KHA InChIKey         InChI                1.02b ICCNPEHLFRGOTO-BLVHJWHACK                                                                                                     
KHA SMILES_CANONICAL CACTVS               3.341 C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO                                                                                            
KHA SMILES           CACTVS               3.341 C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO                                                                                            
KHA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO                                                                                            
KHA SMILES           "OpenEye OEToolkits" 1.5.0 C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO                                                                                            
# 
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 
KHA "SYSTEMATIC NAME" ACDLabs              10.04 1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium         
KHA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(2-hydroxyethyl)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]benzamide 
# 
