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 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 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 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" KHA InChI InChI 1.03 "InChI=1S/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" KHA InChIKey InChI 1.03 ICCNPEHLFRGOTO-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KHA "Create component" 2004-02-05 EBI KHA "Modify descriptor" 2011-06-04 RCSB #